Update results with mlipaudit v0.1.6

#7
by lcolonn - opened
This view is limited to 50 files because it contains too many changes. See the raw diff here.
Files changed (50) hide show
  1. MACE-MP_ext/bond_length_distribution/result.json +0 -0
  2. MACE-MP_ext/conformer_selection/result.json +0 -0
  3. MACE-MP_ext/dihedral_scan/result.json +0 -0
  4. MACE-MP_ext/folding_stability/result.json +315 -314
  5. MACE-MP_ext/inference_speed/result.json +633 -0
  6. MACE-MP_ext/noncovalent_interactions/result.json +0 -0
  7. MACE-MP_ext/nudged_elastic_band/result.json +507 -0
  8. MACE-MP_ext/nve_energy_conservation/result.json +0 -0
  9. MACE-MP_ext/reactivity/result.json +0 -0
  10. MACE-MP_ext/reference_geometry_stability/result.json +227 -224
  11. MACE-MP_ext/ring_planarity/result.json +0 -0
  12. MACE-MP_ext/sampling/result.json +273 -237
  13. MACE-MP_ext/score.json +17 -12
  14. MACE-MP_ext/solvent_density/result.json +3045 -0
  15. MACE-MP_ext/solvent_radial_distribution/result.json +0 -0
  16. MACE-MP_ext/stability/.__dir_placeholder +0 -0
  17. MACE-MP_ext/stability/result.json +17 -8
  18. MACE-MP_ext/tautomers/result.json +0 -0
  19. MACE-MP_ext/water_density/result.json +1010 -0
  20. MACE-MP_ext/water_radial_distribution/result.json +1778 -1778
  21. MACE-OFF_ext/bond_length_distribution/result.json +0 -0
  22. MACE-OFF_ext/conformer_selection/result.json +0 -0
  23. MACE-OFF_ext/dihedral_scan/result.json +0 -0
  24. MACE-OFF_ext/folding_stability/result.json +304 -303
  25. MACE-OFF_ext/inference_speed/result.json +623 -0
  26. MACE-OFF_ext/noncovalent_interactions/result.json +0 -0
  27. MACE-OFF_ext/nudged_elastic_band/result.json +507 -0
  28. MACE-OFF_ext/nve_energy_conservation/result.json +0 -0
  29. MACE-OFF_ext/reactivity/result.json +335 -333
  30. MACE-OFF_ext/reference_geometry_stability/result.json +227 -224
  31. MACE-OFF_ext/ring_planarity/result.json +0 -0
  32. MACE-OFF_ext/sampling/result.json +268 -232
  33. MACE-OFF_ext/scaling/result.json +0 -124
  34. MACE-OFF_ext/score.json +17 -12
  35. MACE-OFF_ext/solvent_density/result.json +3045 -0
  36. MACE-OFF_ext/solvent_radial_distribution/result.json +0 -0
  37. MACE-OFF_ext/stability/.__dir_placeholder +0 -0
  38. MACE-OFF_ext/stability/result.json +17 -8
  39. MACE-OFF_ext/tautomers/result.json +0 -0
  40. MACE-OFF_ext/water_density/result.json +1010 -0
  41. MACE-OFF_ext/water_radial_distribution/result.json +1771 -1771
  42. MACE-SPICE2_int/bond_length_distribution/result.json +0 -0
  43. MACE-SPICE2_int/conformer_selection/result.json +0 -346
  44. MACE-SPICE2_int/dihedral_scan/result.json +0 -0
  45. MACE-SPICE2_int/folding_stability/result.json +0 -154
  46. MACE-SPICE2_int/noncovalent_interactions/result.json +0 -0
  47. MACE-SPICE2_int/reactivity/result.json +0 -0
  48. MACE-SPICE2_int/reference_geometry_stability/result.json +0 -238
  49. MACE-SPICE2_int/ring_planarity/result.json +0 -0
  50. MACE-SPICE2_int/sampling/result.json +0 -184
MACE-MP_ext/bond_length_distribution/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/conformer_selection/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/dihedral_scan/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/folding_stability/result.json CHANGED
@@ -1,374 +1,375 @@
1
  {
2
- "score": 0.5298996710942319,
 
3
  "molecules": [
4
  {
5
  "structure_name": "chignolin_1uao_xray",
6
  "rmsd_trajectory": [
7
- 4.712160915387242e-08,
8
- 0.07136449197578097,
9
- 0.0919091100138391,
10
- 0.08880847749004182,
11
- 0.10893446624116511,
12
- 0.10213177376639042,
13
- 0.09459382864995652,
14
- 0.08545816389949755,
15
- 0.10450040027724183,
16
- 0.11134374986209425,
17
- 0.09533427636259068,
18
- 0.13181181850268572,
19
- 0.11313364349163396,
20
- 0.11634730077926086,
21
- 0.11424815367157978,
22
- 0.11202264065977682,
23
- 0.13739766404454815,
24
- 0.12152758998106639,
25
- 0.11086091208410195,
26
- 0.10453992322534782,
27
- 0.10945263485162825,
28
- 0.11150621059064152,
29
- 0.11321398213757163,
30
- 0.1116801632575209,
31
- 0.10092628413961997,
32
- 0.10872781728622624
33
  ],
34
  "tm_score_trajectory": [
35
- 0.9999999999999902,
36
- 0.9805071826994582,
37
- 0.9685116408296629,
38
- 0.9703795839884087,
39
- 0.9559344719355691,
40
- 0.9610297526217078,
41
- 0.9664943644829446,
42
- 0.9724365644785722,
43
- 0.9591140910402498,
44
- 0.9544197884634844,
45
- 0.9658974818403173,
46
- 0.9382564029568672,
47
- 0.9526286425561243,
48
- 0.9499342176313534,
49
- 0.9524661211548334,
50
- 0.9539061475002972,
51
- 0.9323702411765245,
52
- 0.9462942897367407,
53
- 0.9550674973840729,
54
- 0.9594461545837181,
55
- 0.9552647961482037,
56
- 0.9540522478278743,
57
- 0.9524786080036837,
58
- 0.9540517757828499,
59
- 0.9623383336294149,
60
- 0.956960024391773
61
  ],
62
  "radius_of_gyration_deviation": [
63
  0.0,
64
- 0.13688759733042932,
65
- 0.03066551546964913,
66
- 0.008678852564727002,
67
- 0.04998880986294907,
68
- 0.05030792979070764,
69
- -0.01673714952283234,
70
- 0.01680089809762908,
71
- 0.07017119811892059,
72
- 0.04150215688447023,
73
- 0.031003179473817255,
74
- 0.0816554419818365,
75
- 0.07747941590365937,
76
- -0.014952637572073435,
77
- 0.04014856108504272,
78
- 0.018111588392827116,
79
- 0.040677728216899744,
80
- 0.04773910410823046,
81
- 0.05722357902718045,
82
- 0.0687590364319064,
83
- 0.07225281075425194,
84
- 0.01228206114873931,
85
- 0.07183889696759405,
86
- 0.13540682086684797,
87
- 0.08083959864578105,
88
- 0.030826094073528765
89
  ],
90
  "match_secondary_structure": [
91
  1.0,
92
  0.5,
93
- 0.5,
94
- 0.6,
95
- 0.5,
96
- 0.5,
97
- 0.6,
98
- 0.5,
99
- 0.5,
100
- 0.5,
101
- 0.5,
102
- 0.5,
103
- 0.5,
104
- 0.5,
105
- 0.5,
106
- 0.5,
107
- 0.5,
108
  0.5,
109
  0.5,
 
 
110
  0.5,
111
  0.5,
112
  0.5,
 
113
  0.5,
 
 
 
 
 
 
 
 
114
  0.5,
115
  1.0,
116
- 0.5
 
117
  ],
118
- "avg_rmsd": 0.10276059709090067,
119
- "avg_tm_score": 0.9588554008786422,
120
- "avg_match": 0.5461538461538461,
121
- "radius_of_gyration_fluctuation": 0.0377135741211322,
122
- "max_abs_deviation_radius_of_gyration": 0.13688759733042932,
123
  "failed": false
124
  },
125
  {
126
  "structure_name": "trp_cage_2jof_xray",
127
  "rmsd_trajectory": [
128
- 7.052516678690452e-08,
129
- 0.07158803409845277,
130
- 0.08281212860859864,
131
- 0.07496958626794538,
132
- 0.0806646808743854,
133
- 0.09366214259330019,
134
- 0.09116413048967484,
135
- 0.0901985459867158,
136
- 0.08456580850036907,
137
- 0.10337689817178738,
138
- 0.09255726185558708,
139
- 0.10057535414837632,
140
- 0.08351737687252597,
141
- 0.09817375872159327,
142
- 0.09793198544382493,
143
- 0.0976805437691358,
144
- 0.10356565484808117,
145
- 0.09342593487625482,
146
- 0.09944064388506041,
147
- 0.11020871576336347,
148
- 0.10018296128089207,
149
- 0.11318595196143158,
150
- 0.10920464874731593,
151
- 0.10237783087722313,
152
- 0.10900059449217442,
153
- 0.09725035974131277
154
  ],
155
  "tm_score_trajectory": [
156
- 0.9999999999999799,
157
- 0.9803660420696954,
158
- 0.9740345149898824,
159
- 0.9784541026098827,
160
- 0.9751986189516504,
161
- 0.9669377244866609,
162
- 0.9684998074328917,
163
- 0.9690572215564119,
164
- 0.9725181741625584,
165
- 0.9599761859861685,
166
- 0.9674060078099368,
167
- 0.9620460201229886,
168
- 0.9733726453222722,
169
- 0.9639228170183936,
170
- 0.9638041526360169,
171
- 0.9644223180312792,
172
- 0.959750449271275,
173
- 0.9672492532658279,
174
- 0.9633710286085029,
175
- 0.9553616673892689,
176
- 0.9621025425696839,
177
- 0.952264605607582,
178
- 0.9556951116260013,
179
- 0.960374182143649,
180
- 0.9559621893346011,
181
- 0.9642790258385064
182
  ],
183
  "radius_of_gyration_deviation": [
184
  0.0,
185
- 0.2398459175042289,
186
- 0.30246396211921045,
187
- 0.24217853972967873,
188
- 0.27819708124439213,
189
- 0.41732442610858467,
190
- 0.2902948401788068,
191
- 0.2782204671501649,
192
- 0.32187509360738,
193
- 0.3579203893050522,
194
- 0.3596560768936685,
195
- 0.3693335850244841,
196
- 0.372654009710053,
197
- 0.4208104977116296,
198
- 0.46889002323994156,
199
- 0.36591635983612836,
200
- 0.43093101989013505,
201
- 0.3106939070646435,
202
- 0.3937378310505171,
203
- 0.3980747963451421,
204
- 0.3611779875496124,
205
- 0.4168278313291065,
206
- 0.4051171137266625,
207
- 0.46775491388045687,
208
- 0.41872752929651735,
209
- 0.38171784150322274
210
  ],
211
  "match_secondary_structure": [
212
  1.0,
213
- 0.8,
214
  0.65,
215
  0.8,
216
  0.8,
217
- 0.65,
218
  0.8,
219
  0.7,
 
 
 
220
  0.85,
 
 
 
 
 
 
 
 
221
  0.85,
222
- 0.85,
223
- 0.85,
224
- 0.85,
225
- 0.85,
226
- 0.85,
227
- 0.85,
228
- 0.85,
229
- 0.85,
230
- 0.85,
231
- 0.85,
232
- 0.85,
233
- 0.85,
234
- 0.85,
235
- 0.85,
236
- 0.85,
237
- 0.85
238
  ],
239
- "avg_rmsd": 0.09158775397694421,
240
- "avg_tm_score": 0.966785631109291,
241
- "avg_match": 0.8269230769230769,
242
- "radius_of_gyration_fluctuation": 0.09357642857286162,
243
- "max_abs_deviation_radius_of_gyration": 0.46889002323994156,
244
  "failed": false
245
  },
246
  {
247
- "structure_name": "orexin_beta_1cq0_nmr",
248
  "rmsd_trajectory": [
249
- 8.277476725928945e-08,
250
- 0.09168662387672301,
251
- 0.10726396279866902,
252
- 0.11836030505281044,
253
- 0.12103728467698155,
254
- 0.1392818348423192,
255
- 0.12323300707440712,
256
- 0.12758500946627419,
257
- 0.13250691725923794,
258
- 0.13705497813143822,
259
- 0.13881083615257417,
260
- 0.14864087211844906,
261
- 0.1427863926625848,
262
- 0.15582943629779925,
263
- 0.1533421083349542,
264
- 0.15757975125923612,
265
- 0.16260716483179216,
266
- 0.16756323426779254,
267
- 0.17763602425013938,
268
- 0.1652142731166026,
269
- 0.17547307226601921,
270
- 0.16670317522894187,
271
- 0.16392013245629705,
272
- 0.15386943526310984,
273
- 0.16213355510400299,
274
- 0.1666344428816957
275
  ],
276
  "tm_score_trajectory": [
277
- 0.9999999999999934,
278
- 0.993312389009399,
279
- 0.9909045148722989,
280
- 0.9889377413942684,
281
- 0.9884583267866895,
282
- 0.9848638496153724,
283
- 0.9880428846817928,
284
- 0.987215505127741,
285
- 0.986230428550131,
286
- 0.9852648757360237,
287
- 0.9849408591316248,
288
- 0.9827855116337637,
289
- 0.984185480555385,
290
- 0.9811891057827223,
291
- 0.9817693828869388,
292
- 0.9807737543097471,
293
- 0.9795588994755839,
294
- 0.9783643931272696,
295
- 0.9757829737543504,
296
- 0.9789441005580094,
297
- 0.9763566758501708,
298
- 0.9786338059476557,
299
- 0.9793799625931149,
300
- 0.9816637182809252,
301
- 0.9797954376052671,
302
- 0.9787566063336274
303
  ],
304
  "radius_of_gyration_deviation": [
305
  0.0,
306
- 0.2105095645916002,
307
- 0.28836209971496807,
308
- 0.26941576035504866,
309
- 0.2965099134610707,
310
- 0.2536167530460034,
311
- 0.19556091513488383,
312
- 0.3145928333708259,
313
- 0.33578545039366503,
314
- 0.3559527319070117,
315
- 0.34086252503526815,
316
- 0.42081081482596616,
317
- 0.44127705033194076,
318
- 0.48697022751354346,
319
- 0.3968560676274908,
320
- 0.49282801771088103,
321
- 0.588461246678122,
322
- 0.49295333994753854,
323
- 0.6525719856666061,
324
- 0.5877642138867181,
325
- 0.6261939084225858,
326
- 0.6029633534339105,
327
- 0.5271561962019415,
328
- 0.5952462002287504,
329
- 0.6091671707771695,
330
- 0.5647058038363983
331
  ],
332
  "match_secondary_structure": [
333
- 1.0,
334
- 0.75,
335
- 0.7857142857142857,
336
- 0.8214285714285714,
337
- 0.6071428571428571,
338
- 0.35714285714285715,
339
- 0.5,
340
- 0.75,
341
- 0.5,
342
- 0.5714285714285714,
343
- 0.35714285714285715,
344
- 0.25,
345
- 0.32142857142857145,
346
- 0.35714285714285715,
347
- 0.4642857142857143,
348
- 0.5357142857142857,
349
- 0.35714285714285715,
350
- 0.6071428571428571,
351
- 0.35714285714285715,
352
- 0.35714285714285715,
353
- 0.35714285714285715,
354
- 0.39285714285714285,
355
- 0.5714285714285714,
356
- 0.5,
357
- 0.35714285714285715,
358
- 0.4642857142857143
359
  ],
360
- "avg_rmsd": 0.14064438124790843,
361
- "avg_tm_score": 0.9836965839846102,
362
- "avg_match": 0.5096153846153846,
363
- "radius_of_gyration_fluctuation": 0.16216787024973536,
364
- "max_abs_deviation_radius_of_gyration": 0.6525719856666061,
365
  "failed": false
366
  }
367
  ],
368
- "avg_rmsd": 0.11166424410525111,
369
- "min_rmsd": 0.09158775397694421,
370
- "avg_tm_score": 0.9697792053241812,
371
- "max_tm_score": 0.9836965839846102,
372
- "avg_match": 0.6275641025641026,
373
- "max_abs_deviation_radius_of_gyration": 0.6525719856666061
374
  }
 
1
  {
2
+ "failed": false,
3
+ "score": 1.0,
4
  "molecules": [
5
  {
6
  "structure_name": "chignolin_1uao_xray",
7
  "rmsd_trajectory": [
8
+ 0.17237088084220886,
9
+ 0.5833070874214172,
10
+ 0.4290933907032013,
11
+ 0.45814210176467896,
12
+ 0.4046081304550171,
13
+ 0.3816847801208496,
14
+ 0.5175458788871765,
15
+ 0.439789354801178,
16
+ 0.4503742456436157,
17
+ 0.5359673500061035,
18
+ 0.50593101978302,
19
+ 0.44953179359436035,
20
+ 0.4428417682647705,
21
+ 0.5440601110458374,
22
+ 0.647244393825531,
23
+ 0.6006811857223511,
24
+ 0.4389156699180603,
25
+ 0.543327808380127,
26
+ 0.5565977692604065,
27
+ 0.4562857151031494,
28
+ 0.5343813896179199,
29
+ 0.4828703999519348,
30
+ 0.5010012984275818,
31
+ 0.5172924399375916,
32
+ 0.5618630051612854,
33
+ 0.4857502579689026
34
  ],
35
  "tm_score_trajectory": [
36
+ 0.9023505996948638,
37
+ 0.6126264933351894,
38
+ 0.6854585536732217,
39
+ 0.6261258348754917,
40
+ 0.6635189364642183,
41
+ 0.6912947256425584,
42
+ 0.5498790078950861,
43
+ 0.6444497624964126,
44
+ 0.7234481564489306,
45
+ 0.57427799478622,
46
+ 0.5737949411689321,
47
+ 0.6671683855201396,
48
+ 0.6900077329627736,
49
+ 0.6497809726511207,
50
+ 0.5686154396044161,
51
+ 0.5719775146258564,
52
+ 0.6759299133338086,
53
+ 0.6370043331888429,
54
+ 0.6224907320464139,
55
+ 0.6483068532835283,
56
+ 0.5827098819651375,
57
+ 0.6090665852213606,
58
+ 0.6615349888228583,
59
+ 0.6535136017903465,
60
+ 0.6037593758972962,
61
+ 0.5815584065345265
62
  ],
63
  "radius_of_gyration_deviation": [
64
  0.0,
65
+ -0.013091810111800939,
66
+ -0.03445359237232282,
67
+ 0.055175215215210294,
68
+ -0.12196263996965584,
69
+ -0.0791577291809249,
70
+ 0.06493362072998377,
71
+ -0.023181392591406613,
72
+ 0.005155408859292443,
73
+ -0.026206150597257505,
74
+ -0.06176047437150789,
75
+ -0.03636855674619177,
76
+ -0.0007110091411393071,
77
+ -0.012285464892682008,
78
+ 0.046436913569881,
79
+ 0.07556781108669419,
80
+ -0.04633814183513074,
81
+ -0.025219128816140746,
82
+ 0.0014307401564472855,
83
+ -0.014053316189117204,
84
+ -0.0319424627345164,
85
+ -0.07564322292156778,
86
+ -0.05580113319341429,
87
+ -0.03576057247881348,
88
+ 0.018522132966043436,
89
+ -0.04646698619946221
90
  ],
91
  "match_secondary_structure": [
92
  1.0,
93
  0.5,
94
+ 1.0,
95
+ 1.0,
96
+ 1.0,
 
 
 
 
 
 
 
 
 
 
 
 
97
  0.5,
98
  0.5,
99
+ 1.0,
100
+ 1.0,
101
  0.5,
102
  0.5,
103
  0.5,
104
+ 1.0,
105
  0.5,
106
+ 1.0,
107
+ 1.0,
108
+ 1.0,
109
+ 1.0,
110
+ 1.0,
111
+ 1.0,
112
+ 1.0,
113
+ 1.0,
114
  0.5,
115
  1.0,
116
+ 0.5,
117
+ 1.0
118
  ],
119
+ "avg_rmsd": 0.48620997025416446,
120
+ "avg_tm_score": 0.641178835535752,
121
+ "avg_match": 0.8269230769230769,
122
+ "radius_of_gyration_fluctuation": 0.04479623209918363,
123
+ "max_abs_deviation_radius_of_gyration": 0.12196263996965584,
124
  "failed": false
125
  },
126
  {
127
  "structure_name": "trp_cage_2jof_xray",
128
  "rmsd_trajectory": [
129
+ 0.2025984823703766,
130
+ 0.5686495900154114,
131
+ 0.6759195923805237,
132
+ 0.7418404817581177,
133
+ 0.6595521569252014,
134
+ 0.8329511284828186,
135
+ 0.8074347972869873,
136
+ 0.6939231157302856,
137
+ 0.7201246023178101,
138
+ 0.7644120454788208,
139
+ 0.7143139243125916,
140
+ 0.8430794477462769,
141
+ 0.8443341255187988,
142
+ 0.6336528658866882,
143
+ 0.7737308740615845,
144
+ 0.707876443862915,
145
+ 0.6528376936912537,
146
+ 0.696412980556488,
147
+ 0.7806882262229919,
148
+ 0.5998749136924744,
149
+ 0.7636443376541138,
150
+ 0.7077282667160034,
151
+ 0.7116051912307739,
152
+ 0.6878148317337036,
153
+ 0.5263481736183167,
154
+ 0.6651387214660645
155
  ],
156
  "tm_score_trajectory": [
157
+ 0.8735199547334915,
158
+ 0.4944175809742948,
159
+ 0.4191372054925385,
160
+ 0.38538092346934644,
161
+ 0.4692315231357253,
162
+ 0.42049486398104524,
163
+ 0.38055386672735153,
164
+ 0.41937952042278753,
165
+ 0.43179091878588893,
166
+ 0.3835262032796373,
167
+ 0.4311212085817009,
168
+ 0.42962637435446177,
169
+ 0.4078850467866969,
170
+ 0.48817126959576107,
171
+ 0.4047964186466502,
172
+ 0.45389844828537573,
173
+ 0.45648262124201644,
174
+ 0.4205429273461666,
175
+ 0.40565552805770827,
176
+ 0.4817343925600964,
177
+ 0.43582319527067925,
178
+ 0.4491333879160003,
179
+ 0.4220295191312105,
180
+ 0.4545459500604422,
181
+ 0.5307133181369323,
182
+ 0.4731979949595753
183
  ],
184
  "radius_of_gyration_deviation": [
185
  0.0,
186
+ 0.16137658102429953,
187
+ 0.04225796215675892,
188
+ -0.052206024482939206,
189
+ 0.015702473308215836,
190
+ 0.00776264384594505,
191
+ 0.050352110024929786,
192
+ 0.025691377140588223,
193
+ 0.02404536218055142,
194
+ -0.0005954380665933456,
195
+ 0.09800670845056025,
196
+ 0.00010488362044736022,
197
+ 0.007909722708485667,
198
+ 0.11984331253581804,
199
+ 0.06705461607169738,
200
+ 0.07688640883443387,
201
+ 0.019343340402391718,
202
+ 0.0335733207551705,
203
+ 0.01688060268795155,
204
+ 0.057849679580476376,
205
+ 0.05567914930909801,
206
+ 0.044262685478995145,
207
+ 0.014922405449844689,
208
+ 0.023185879003639442,
209
+ 0.06527342731992736,
210
+ 0.020600688808460887
211
  ],
212
  "match_secondary_structure": [
213
  1.0,
 
214
  0.65,
215
  0.8,
216
  0.8,
 
217
  0.8,
218
  0.7,
219
+ 0.7,
220
+ 0.7,
221
+ 0.7,
222
  0.85,
223
+ 0.8,
224
+ 0.75,
225
+ 0.8,
226
+ 0.7,
227
+ 0.7,
228
+ 0.75,
229
+ 0.8,
230
+ 0.8,
231
  0.85,
232
+ 0.8,
233
+ 0.8,
234
+ 0.75,
235
+ 0.7,
236
+ 0.8,
237
+ 0.9,
238
+ 0.75
 
 
 
 
 
 
 
 
 
239
  ],
240
+ "avg_rmsd": 0.6914033465660535,
241
+ "avg_tm_score": 0.45472269853590697,
242
+ "avg_match": 0.775,
243
+ "radius_of_gyration_fluctuation": 0.04232367157934567,
244
+ "max_abs_deviation_radius_of_gyration": 0.16137658102429953,
245
  "failed": false
246
  },
247
  {
248
+ "structure_name": "villin_capped_solvated",
249
  "rmsd_trajectory": [
250
+ 0.38807761669158936,
251
+ 0.9222745299339294,
252
+ 1.131618857383728,
253
+ 1.0156035423278809,
254
+ 0.9377557039260864,
255
+ 1.1191009283065796,
256
+ 1.053348422050476,
257
+ 1.2265251874923706,
258
+ 1.1115078926086426,
259
+ 1.0397052764892578,
260
+ 1.1647664308547974,
261
+ 1.2129968404769897,
262
+ 1.176279902458191,
263
+ 1.181830883026123,
264
+ 1.215209722518921,
265
+ 1.403449296951294,
266
+ 1.3957164287567139,
267
+ 1.288191318511963,
268
+ 1.2123138904571533,
269
+ 1.3779668807983398,
270
+ 1.308647871017456,
271
+ 1.336579442024231,
272
+ 1.284106731414795,
273
+ 1.3007452487945557,
274
+ 1.1596225500106812,
275
+ 1.3548229932785034
276
  ],
277
  "tm_score_trajectory": [
278
+ 0.943505634148124,
279
+ 0.7708172078319401,
280
+ 0.7232602999260922,
281
+ 0.7332875885903289,
282
+ 0.781738921343214,
283
+ 0.714505216438618,
284
+ 0.7365763576558887,
285
+ 0.6722891287502789,
286
+ 0.7211115150573313,
287
+ 0.7424301065263905,
288
+ 0.7077301708959671,
289
+ 0.6772013620355574,
290
+ 0.6860793445818049,
291
+ 0.6848203438151856,
292
+ 0.6785392226512144,
293
+ 0.6317372708170711,
294
+ 0.6267980349698075,
295
+ 0.6663941707320796,
296
+ 0.682124853382082,
297
+ 0.643159922263545,
298
+ 0.6597534827305043,
299
+ 0.654362298808329,
300
+ 0.678822055537412,
301
+ 0.6683800792355362,
302
+ 0.7116854848511169,
303
+ 0.6522518298431478
304
  ],
305
  "radius_of_gyration_deviation": [
306
  0.0,
307
+ 0.3042657165951379,
308
+ 0.38538250630105253,
309
+ 0.4055291429280441,
310
+ 0.2884784843998922,
311
+ 0.27360305112502203,
312
+ 0.3101702168666609,
313
+ 0.37304222477247606,
314
+ 0.3190581083426345,
315
+ 0.2874560733895155,
316
+ 0.38857956500904933,
317
+ 0.3635778238397993,
318
+ 0.4513030020348996,
319
+ 0.323691914793482,
320
+ 0.3504281564070002,
321
+ 0.5010207873009485,
322
+ 0.4137671920568202,
323
+ 0.40558146880743173,
324
+ 0.3372706716883087,
325
+ 0.48420481490025935,
326
+ 0.4819901870582761,
327
+ 0.3529917083273659,
328
+ 0.40469734381106903,
329
+ 0.4021410711760396,
330
+ 0.4100628366965875,
331
+ 0.40060884841536293
332
  ],
333
  "match_secondary_structure": [
334
+ 0.8918918918918919,
335
+ 0.6756756756756757,
336
+ 0.6216216216216216,
337
+ 0.7027027027027027,
338
+ 0.6756756756756757,
339
+ 0.7027027027027027,
340
+ 0.7027027027027027,
341
+ 0.5945945945945946,
342
+ 0.7567567567567568,
343
+ 0.6486486486486487,
344
+ 0.7297297297297297,
345
+ 0.7297297297297297,
346
+ 0.6216216216216216,
347
+ 0.7027027027027027,
348
+ 0.7297297297297297,
349
+ 0.6486486486486487,
350
+ 0.7027027027027027,
351
+ 0.7297297297297297,
352
+ 0.6216216216216216,
353
+ 0.6756756756756757,
354
+ 0.5945945945945946,
355
+ 0.7297297297297297,
356
+ 0.5945945945945946,
357
+ 0.7027027027027027,
358
+ 0.7567567567567568,
359
+ 0.5405405405405406
360
  ],
361
+ "avg_rmsd": 1.166106322636971,
362
+ "avg_tm_score": 0.701898534746868,
363
+ "avg_match": 0.683991683991684,
364
+ "radius_of_gyration_fluctuation": 0.09440017265013148,
365
+ "max_abs_deviation_radius_of_gyration": 0.5010207873009485,
366
  "failed": false
367
  }
368
  ],
369
+ "avg_rmsd": 0.781239879819063,
370
+ "min_rmsd": 0.48620997025416446,
371
+ "avg_tm_score": 0.5992666896061757,
372
+ "max_tm_score": 0.701898534746868,
373
+ "avg_match": 0.761971586971587,
374
+ "max_abs_deviation_radius_of_gyration": 0.5010207873009485
375
  }
MACE-MP_ext/inference_speed/result.json ADDED
@@ -0,0 +1,633 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.037014287481176786,
4
+ "structure_names": [
5
+ "71_1jrs_leupeptin",
6
+ "121_1ay3",
7
+ "138_1uao_chignolin",
8
+ "168_1p79_RNA",
9
+ "634_5kgz",
10
+ "1061_7ci3",
11
+ "1432_1ab7",
12
+ "1818_1bip",
13
+ "2301_1a5e",
14
+ "2803_1a7m",
15
+ "3346_2bqv",
16
+ "5990_1j7h_atoms_removed",
17
+ "6713_1vsq"
18
+ ],
19
+ "structures": [
20
+ {
21
+ "structure_name": "71_1jrs_leupeptin",
22
+ "num_atoms": 71,
23
+ "num_steps": 1000,
24
+ "num_episodes": 5,
25
+ "timestep_fs": 1.0,
26
+ "average_forward_time": 0.095864752860507,
27
+ "forward_times": [
28
+ 0.07892346696462482,
29
+ 0.09457022394053638,
30
+ 0.0946428959723562,
31
+ 0.09468225808814168,
32
+ 0.09475415095221251,
33
+ 0.09478813305031508,
34
+ 0.09731561702210456,
35
+ 0.09736563300248235,
36
+ 0.0973954510409385,
37
+ 0.09742465405724943,
38
+ 0.09744391299318522,
39
+ 0.09748739807400852,
40
+ 0.09751112898811698,
41
+ 0.09752506599761546,
42
+ 0.09752920002210885,
43
+ 0.09753233299124986,
44
+ 0.09754540701396763,
45
+ 0.0975716260727495,
46
+ 0.09761320299003273,
47
+ 0.09767329797614366
48
+ ],
49
+ "md": {
50
+ "ase": {
51
+ "average_step_time": 0.03620945522328838,
52
+ "step_time_samples": [
53
+ 0.03652349128969945,
54
+ 0.036431376649998126,
55
+ 0.03994296877994202,
56
+ 0.03864712766022421,
57
+ 0.03824242923059501,
58
+ 0.029455593969905748,
59
+ 0.0331419147294946,
60
+ 0.03759062765981071,
61
+ 0.03590956703992561
62
+ ]
63
+ }
64
+ },
65
+ "failed": false
66
+ },
67
+ {
68
+ "structure_name": "121_1ay3",
69
+ "num_atoms": 121,
70
+ "num_steps": 1000,
71
+ "num_episodes": 5,
72
+ "timestep_fs": 1.0,
73
+ "average_forward_time": 0.033461413922486825,
74
+ "forward_times": [
75
+ 0.024866191088221967,
76
+ 0.030143602984026074,
77
+ 0.032183155068196356,
78
+ 0.03227016399614513,
79
+ 0.0322846450144425,
80
+ 0.032750200014561415,
81
+ 0.03275631496217102,
82
+ 0.032992262043990195,
83
+ 0.03336915804538876,
84
+ 0.034021949977613986,
85
+ 0.03433208807837218,
86
+ 0.034380989032797515,
87
+ 0.034400129108689725,
88
+ 0.03508420300204307,
89
+ 0.035136494087055326,
90
+ 0.035139158950187266,
91
+ 0.03517801605630666,
92
+ 0.0359547819243744,
93
+ 0.035968814976513386,
94
+ 0.036015960038639605
95
+ ],
96
+ "md": {
97
+ "ase": {
98
+ "average_step_time": 0.03832928737444389,
99
+ "step_time_samples": [
100
+ 0.037901601049816235,
101
+ 0.03828866247087717,
102
+ 0.03808211533934809,
103
+ 0.038351406110450625,
104
+ 0.03985979774966836,
105
+ 0.040131870380137116,
106
+ 0.03911774980952032,
107
+ 0.036728994169970976,
108
+ 0.03650138929020613
109
+ ]
110
+ }
111
+ },
112
+ "failed": false
113
+ },
114
+ {
115
+ "structure_name": "138_1uao_chignolin",
116
+ "num_atoms": 138,
117
+ "num_steps": 1000,
118
+ "num_episodes": 5,
119
+ "timestep_fs": 1.0,
120
+ "average_forward_time": 0.03452004819409922,
121
+ "forward_times": [
122
+ 0.02827543905004859,
123
+ 0.029534618952311575,
124
+ 0.033645048970356584,
125
+ 0.03367456397973001,
126
+ 0.03371893800795078,
127
+ 0.03382752800825983,
128
+ 0.03462929103989154,
129
+ 0.034670682973228395,
130
+ 0.03469656396191567,
131
+ 0.03534741001203656,
132
+ 0.035353435087017715,
133
+ 0.0353693850338459,
134
+ 0.035377152962610126,
135
+ 0.03553899296093732,
136
+ 0.03589425690006465,
137
+ 0.03613849403336644,
138
+ 0.036160937044769526,
139
+ 0.036173667991533875,
140
+ 0.0361769829178229,
141
+ 0.03619757399428636
142
+ ],
143
+ "md": {
144
+ "ase": {
145
+ "average_step_time": 0.03885851829558508,
146
+ "step_time_samples": [
147
+ 0.037492211599601435,
148
+ 0.03912133343052119,
149
+ 0.03991456910967827,
150
+ 0.039698837760370226,
151
+ 0.03976540818926878,
152
+ 0.039557092080358416,
153
+ 0.03909963989048265,
154
+ 0.03983058476005681,
155
+ 0.0352469878399279
156
+ ]
157
+ }
158
+ },
159
+ "failed": false
160
+ },
161
+ {
162
+ "structure_name": "168_1p79_RNA",
163
+ "num_atoms": 168,
164
+ "num_steps": 1000,
165
+ "num_episodes": 5,
166
+ "timestep_fs": 1.0,
167
+ "average_forward_time": 0.03750659626093693,
168
+ "forward_times": [
169
+ 0.03621153102722019,
170
+ 0.0370567929930985,
171
+ 0.03709710098337382,
172
+ 0.037102870061062276,
173
+ 0.03714073798619211,
174
+ 0.03714713698718697,
175
+ 0.037147716036997736,
176
+ 0.03718342899810523,
177
+ 0.037195815006271005,
178
+ 0.037553786067292094,
179
+ 0.03788261103909463,
180
+ 0.03789122006855905,
181
+ 0.037915469030849636,
182
+ 0.03791657800320536,
183
+ 0.0379222099436447,
184
+ 0.03793368092738092,
185
+ 0.03794186201412231,
186
+ 0.037946244003251195,
187
+ 0.037966984091326594,
188
+ 0.0379781499505043
189
+ ],
190
+ "md": {
191
+ "ase": {
192
+ "average_step_time": 0.0385814029744102,
193
+ "step_time_samples": [
194
+ 0.037674961700104176,
195
+ 0.038350744839990514,
196
+ 0.03928772702929564,
197
+ 0.03971341103082523,
198
+ 0.03772414401988499,
199
+ 0.0381949792499654,
200
+ 0.03809910345938988,
201
+ 0.037984412549994885,
202
+ 0.040203142890240996
203
+ ]
204
+ }
205
+ },
206
+ "failed": false
207
+ },
208
+ {
209
+ "structure_name": "634_5kgz",
210
+ "num_atoms": 634,
211
+ "num_steps": 1000,
212
+ "num_episodes": 5,
213
+ "timestep_fs": 1.0,
214
+ "average_forward_time": 0.07609758331673219,
215
+ "forward_times": [
216
+ 0.05289031006395817,
217
+ 0.052971613011322916,
218
+ 0.0530298410449177,
219
+ 0.05355466192122549,
220
+ 0.054360679001547396,
221
+ 0.05754588602576405,
222
+ 0.06796844908967614,
223
+ 0.07122158503625542,
224
+ 0.07304296107031405,
225
+ 0.080717490054667,
226
+ 0.0825959270587191,
227
+ 0.08282489003613591,
228
+ 0.08469353802502155,
229
+ 0.08909704501274973,
230
+ 0.08933821192476898,
231
+ 0.09154312207829207,
232
+ 0.0924637799616903,
233
+ 0.09503154898993671,
234
+ 0.09751125902403146,
235
+ 0.09954886790364981
236
+ ],
237
+ "md": {
238
+ "ase": {
239
+ "average_step_time": 0.08688884919004826,
240
+ "step_time_samples": [
241
+ 0.08487850812030956,
242
+ 0.0899776091298554,
243
+ 0.08696333057945595,
244
+ 0.08736888242070563,
245
+ 0.08751493021962232,
246
+ 0.08700120234978385,
247
+ 0.0820198077999521,
248
+ 0.08882906908984296,
249
+ 0.08744630300090649
250
+ ]
251
+ }
252
+ },
253
+ "failed": false
254
+ },
255
+ {
256
+ "structure_name": "1061_7ci3",
257
+ "num_atoms": 1061,
258
+ "num_steps": 1000,
259
+ "num_episodes": 5,
260
+ "timestep_fs": 1.0,
261
+ "average_forward_time": 0.09608362588915043,
262
+ "forward_times": [
263
+ 0.09536737797316164,
264
+ 0.09549299906939268,
265
+ 0.09552806697320193,
266
+ 0.0955305319512263,
267
+ 0.09557083097752184,
268
+ 0.0955721449572593,
269
+ 0.0955891259945929,
270
+ 0.09560528304427862,
271
+ 0.09561962494626641,
272
+ 0.09563693997915834,
273
+ 0.09569577593356371,
274
+ 0.09570696705486625,
275
+ 0.09588910802267492,
276
+ 0.09589163598138839,
277
+ 0.09600222203880548,
278
+ 0.09664053493179381,
279
+ 0.09665644506458193,
280
+ 0.09758875193074346,
281
+ 0.09759775793645531,
282
+ 0.0984903930220753
283
+ ],
284
+ "md": {
285
+ "ase": {
286
+ "average_step_time": 0.10081440300564282,
287
+ "step_time_samples": [
288
+ 0.09866258485009893,
289
+ 0.0984607530105859,
290
+ 0.09863950534025206,
291
+ 0.10118268670979887,
292
+ 0.09999624712974764,
293
+ 0.0993098351394292,
294
+ 0.10177571334061213,
295
+ 0.10784886162960902,
296
+ 0.10145343990065157
297
+ ]
298
+ }
299
+ },
300
+ "failed": false
301
+ },
302
+ {
303
+ "structure_name": "1432_1ab7",
304
+ "num_atoms": 1432,
305
+ "num_steps": 1000,
306
+ "num_episodes": 5,
307
+ "timestep_fs": 1.0,
308
+ "average_forward_time": 0.1443786530639045,
309
+ "forward_times": [
310
+ 0.14415759698022157,
311
+ 0.14415845007169992,
312
+ 0.1442374400794506,
313
+ 0.1442458810051903,
314
+ 0.14426801400259137,
315
+ 0.14427983295172453,
316
+ 0.1443405180471018,
317
+ 0.14435257599689066,
318
+ 0.14437526802066714,
319
+ 0.14438660605810583,
320
+ 0.1443982559721917,
321
+ 0.14442977798171341,
322
+ 0.1444352000253275,
323
+ 0.14444090705364943,
324
+ 0.1444830889813602,
325
+ 0.1444835769943893,
326
+ 0.14451040991116315,
327
+ 0.14451651507988572,
328
+ 0.1445210960227996,
329
+ 0.14455205004196614
330
+ ],
331
+ "md": {
332
+ "ase": {
333
+ "average_step_time": 0.13708415743662045,
334
+ "step_time_samples": [
335
+ 0.1408222396695055,
336
+ 0.1378157185704913,
337
+ 0.13634547697962263,
338
+ 0.1359329335903749,
339
+ 0.13584215350914747,
340
+ 0.1370782357105054,
341
+ 0.13539599093957805,
342
+ 0.13757195195066743,
343
+ 0.13695271600969136
344
+ ]
345
+ }
346
+ },
347
+ "failed": false
348
+ },
349
+ {
350
+ "structure_name": "1818_1bip",
351
+ "num_atoms": 1818,
352
+ "num_steps": 1000,
353
+ "num_episodes": 5,
354
+ "timestep_fs": 1.0,
355
+ "average_forward_time": 0.15856703850440682,
356
+ "forward_times": [
357
+ 0.1581193950260058,
358
+ 0.15823478903621435,
359
+ 0.1582464179955423,
360
+ 0.15825009089894593,
361
+ 0.15825011499691755,
362
+ 0.1582927550189197,
363
+ 0.15829981002025306,
364
+ 0.15832364407833666,
365
+ 0.1583297069882974,
366
+ 0.15835094405338168,
367
+ 0.15835655806586146,
368
+ 0.15858012298122048,
369
+ 0.15860573900863528,
370
+ 0.15860881400294602,
371
+ 0.1587532500270754,
372
+ 0.15887187502812594,
373
+ 0.15894476894754916,
374
+ 0.15906131803058088,
375
+ 0.15939176990650594,
376
+ 0.15946888597682118
377
+ ],
378
+ "md": {
379
+ "ase": {
380
+ "average_step_time": 0.1577589653444011,
381
+ "step_time_samples": [
382
+ 0.1570453983999323,
383
+ 0.15560073751024903,
384
+ 0.15589717261027544,
385
+ 0.1594614209095016,
386
+ 0.15807782927062364,
387
+ 0.1595211395097431,
388
+ 0.15850057836971246,
389
+ 0.15882958583068102,
390
+ 0.1568968256888911
391
+ ]
392
+ }
393
+ },
394
+ "failed": false
395
+ },
396
+ {
397
+ "structure_name": "2301_1a5e",
398
+ "num_atoms": 2301,
399
+ "num_steps": 1000,
400
+ "num_episodes": 5,
401
+ "timestep_fs": 1.0,
402
+ "average_forward_time": 0.7401176043844316,
403
+ "forward_times": [
404
+ 0.7280465950025246,
405
+ 0.7286503489594907,
406
+ 0.7292346250033006,
407
+ 0.7296985050197691,
408
+ 0.7326469360850751,
409
+ 0.733548799995333,
410
+ 0.7339367839740589,
411
+ 0.7342912349849939,
412
+ 0.7344218300422654,
413
+ 0.7356815750245005,
414
+ 0.7360038969200104,
415
+ 0.7376638409914449,
416
+ 0.7378051669802517,
417
+ 0.7405132029671222,
418
+ 0.7406170419417322,
419
+ 0.7407566619804129,
420
+ 0.7455053149024025,
421
+ 0.7479813679819927,
422
+ 0.7521835409570485,
423
+ 0.8031648179749027
424
+ ],
425
+ "md": {
426
+ "ase": {
427
+ "average_step_time": 0.22138982220552864,
428
+ "step_time_samples": [
429
+ 0.223712964450242,
430
+ 0.22756466089980676,
431
+ 0.21561742575955578,
432
+ 0.2205444321502,
433
+ 0.22599155770032667,
434
+ 0.21806487928959542,
435
+ 0.213545633420581,
436
+ 0.22135755721013994,
437
+ 0.22610928896931
438
+ ]
439
+ }
440
+ },
441
+ "failed": false
442
+ },
443
+ {
444
+ "structure_name": "2803_1a7m",
445
+ "num_atoms": 2803,
446
+ "num_steps": 1000,
447
+ "num_episodes": 5,
448
+ "timestep_fs": 1.0,
449
+ "average_forward_time": 0.28216789274010806,
450
+ "forward_times": [
451
+ 0.2814474259503186,
452
+ 0.28151922894176096,
453
+ 0.28165478992741555,
454
+ 0.28176794794853777,
455
+ 0.2817758930614218,
456
+ 0.2818390680477023,
457
+ 0.2818684309022501,
458
+ 0.2818777220090851,
459
+ 0.2820170880295336,
460
+ 0.28205971303395927,
461
+ 0.282162036979571,
462
+ 0.2822890159441158,
463
+ 0.28241581993643194,
464
+ 0.28248503303620964,
465
+ 0.2824930740753189,
466
+ 0.2825803169980645,
467
+ 0.2826333499979228,
468
+ 0.2826505620032549,
469
+ 0.28271389100700617,
470
+ 0.28310744697228074
471
+ ],
472
+ "md": {
473
+ "ase": {
474
+ "average_step_time": 0.2757805658100794,
475
+ "step_time_samples": [
476
+ 0.2849661630706396,
477
+ 0.2802902179595549,
478
+ 0.2776569168199785,
479
+ 0.28387316112057304,
480
+ 0.2697188945801463,
481
+ 0.2714716185897123,
482
+ 0.2753818688401952,
483
+ 0.269607615530258,
484
+ 0.2690586357796565
485
+ ]
486
+ }
487
+ },
488
+ "failed": false
489
+ },
490
+ {
491
+ "structure_name": "3346_2bqv",
492
+ "num_atoms": 3346,
493
+ "num_steps": 1000,
494
+ "num_episodes": 5,
495
+ "timestep_fs": 1.0,
496
+ "average_forward_time": 0.312716312520206,
497
+ "forward_times": [
498
+ 0.312109180027619,
499
+ 0.31215366697870195,
500
+ 0.31225239392369986,
501
+ 0.31246258900500834,
502
+ 0.3124873690539971,
503
+ 0.3125065590720624,
504
+ 0.312661517993547,
505
+ 0.3126924290554598,
506
+ 0.31269575806800276,
507
+ 0.3127311390126124,
508
+ 0.31274703005328774,
509
+ 0.3128217819612473,
510
+ 0.3128629120765254,
511
+ 0.31288797804154456,
512
+ 0.31296086905058473,
513
+ 0.3129703269805759,
514
+ 0.31298823200631887,
515
+ 0.3130476709920913,
516
+ 0.31305244204122573,
517
+ 0.3132344050100073
518
+ ],
519
+ "md": {
520
+ "ase": {
521
+ "average_step_time": 0.4554936092934157,
522
+ "step_time_samples": [
523
+ 0.48428054161020556,
524
+ 0.43169007265940307,
525
+ 0.43369627150008455,
526
+ 0.47755418788059617,
527
+ 0.45547030959976836,
528
+ 0.45986732246004974,
529
+ 0.46488236846053044,
530
+ 0.4588248342392035,
531
+ 0.4331765752309002
532
+ ]
533
+ }
534
+ },
535
+ "failed": false
536
+ },
537
+ {
538
+ "structure_name": "5990_1j7h_atoms_removed",
539
+ "num_atoms": 5990,
540
+ "num_steps": 1000,
541
+ "num_episodes": 5,
542
+ "timestep_fs": 1.0,
543
+ "average_forward_time": 0.7734648629557341,
544
+ "forward_times": [
545
+ 0.70687073294539,
546
+ 0.7069025649689138,
547
+ 0.7069963710382581,
548
+ 0.7074481029994786,
549
+ 0.7075297189876437,
550
+ 0.7077232389710844,
551
+ 0.7077533020637929,
552
+ 0.7081568150315434,
553
+ 0.7082728509558365,
554
+ 0.7084299250273034,
555
+ 0.7084806760540232,
556
+ 0.7132239399943501,
557
+ 0.71495363896247,
558
+ 0.8700562930898741,
559
+ 0.889860583934933,
560
+ 0.8982468720059842,
561
+ 0.8987764630001038,
562
+ 0.8994678580202162,
563
+ 0.8995675219921395,
564
+ 0.9005797890713438
565
+ ],
566
+ "md": {
567
+ "ase": {
568
+ "average_step_time": 0.8178525072345252,
569
+ "step_time_samples": [
570
+ 0.7998078083898872,
571
+ 0.8229927917709574,
572
+ 0.8228923869796563,
573
+ 0.819998226519674,
574
+ 0.8370177515503019,
575
+ 0.8029490975302178,
576
+ 0.8010477757197805,
577
+ 0.8339171013596933,
578
+ 0.8200496252905577
579
+ ]
580
+ }
581
+ },
582
+ "failed": false
583
+ },
584
+ {
585
+ "structure_name": "6713_1vsq",
586
+ "num_atoms": 6713,
587
+ "num_steps": 1000,
588
+ "num_episodes": 5,
589
+ "timestep_fs": 1.0,
590
+ "average_forward_time": 0.6707644712005276,
591
+ "forward_times": [
592
+ 0.6593289310112596,
593
+ 0.6600784689653665,
594
+ 0.6604739170288667,
595
+ 0.6605532270623371,
596
+ 0.6605700199725106,
597
+ 0.6605984000489116,
598
+ 0.6613688659854233,
599
+ 0.6613775769947097,
600
+ 0.6619695849949494,
601
+ 0.6624593259766698,
602
+ 0.6701045229565352,
603
+ 0.6715684899827465,
604
+ 0.6812302300240844,
605
+ 0.6824576599756256,
606
+ 0.6829461340093985,
607
+ 0.6830436009913683,
608
+ 0.6837010090239346,
609
+ 0.6838106400100514,
610
+ 0.6838144439971074,
611
+ 0.6838343749986961
612
+ ],
613
+ "md": {
614
+ "ase": {
615
+ "average_step_time": 0.8813735005432842,
616
+ "step_time_samples": [
617
+ 0.900970870309975,
618
+ 0.8845392114296555,
619
+ 0.8982234903494828,
620
+ 0.8776548367203213,
621
+ 0.8779809370497241,
622
+ 0.884004219850758,
623
+ 0.8796639741491526,
624
+ 0.8637031085800845,
625
+ 0.865620856450405
626
+ ]
627
+ }
628
+ },
629
+ "failed": false
630
+ }
631
+ ],
632
+ "graph_cutoff_angstrom": 6.0
633
+ }
MACE-MP_ext/noncovalent_interactions/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/nudged_elastic_band/result.json ADDED
@@ -0,0 +1,507 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.29,
4
+ "reaction_results": [
5
+ {
6
+ "reaction_id": "000000",
7
+ "converged": false,
8
+ "failed": false
9
+ },
10
+ {
11
+ "reaction_id": "010097",
12
+ "converged": true,
13
+ "failed": false
14
+ },
15
+ {
16
+ "reaction_id": "007667",
17
+ "converged": false,
18
+ "failed": false
19
+ },
20
+ {
21
+ "reaction_id": "011047",
22
+ "converged": false,
23
+ "failed": false
24
+ },
25
+ {
26
+ "reaction_id": "005834",
27
+ "converged": false,
28
+ "failed": false
29
+ },
30
+ {
31
+ "reaction_id": "006619",
32
+ "converged": true,
33
+ "failed": false
34
+ },
35
+ {
36
+ "reaction_id": "008744",
37
+ "converged": false,
38
+ "failed": false
39
+ },
40
+ {
41
+ "reaction_id": "001157",
42
+ "converged": false,
43
+ "failed": false
44
+ },
45
+ {
46
+ "reaction_id": "000296",
47
+ "converged": true,
48
+ "failed": false
49
+ },
50
+ {
51
+ "reaction_id": "000338",
52
+ "converged": false,
53
+ "failed": false
54
+ },
55
+ {
56
+ "reaction_id": "004184",
57
+ "converged": false,
58
+ "failed": false
59
+ },
60
+ {
61
+ "reaction_id": "004715",
62
+ "converged": false,
63
+ "failed": false
64
+ },
65
+ {
66
+ "reaction_id": "002948",
67
+ "converged": true,
68
+ "failed": false
69
+ },
70
+ {
71
+ "reaction_id": "002552",
72
+ "converged": true,
73
+ "failed": false
74
+ },
75
+ {
76
+ "reaction_id": "011397",
77
+ "converged": true,
78
+ "failed": false
79
+ },
80
+ {
81
+ "reaction_id": "011679",
82
+ "converged": false,
83
+ "failed": false
84
+ },
85
+ {
86
+ "reaction_id": "003458",
87
+ "converged": false,
88
+ "failed": false
89
+ },
90
+ {
91
+ "reaction_id": "008630",
92
+ "converged": false,
93
+ "failed": false
94
+ },
95
+ {
96
+ "reaction_id": "000792",
97
+ "converged": false,
98
+ "failed": false
99
+ },
100
+ {
101
+ "reaction_id": "011816",
102
+ "converged": false,
103
+ "failed": false
104
+ },
105
+ {
106
+ "reaction_id": "000127",
107
+ "converged": false,
108
+ "failed": false
109
+ },
110
+ {
111
+ "reaction_id": "001172",
112
+ "converged": true,
113
+ "failed": false
114
+ },
115
+ {
116
+ "reaction_id": "000160",
117
+ "converged": false,
118
+ "failed": false
119
+ },
120
+ {
121
+ "reaction_id": "011452",
122
+ "converged": true,
123
+ "failed": false
124
+ },
125
+ {
126
+ "reaction_id": "000131",
127
+ "converged": false,
128
+ "failed": false
129
+ },
130
+ {
131
+ "reaction_id": "005129",
132
+ "converged": false,
133
+ "failed": false
134
+ },
135
+ {
136
+ "reaction_id": "007664",
137
+ "converged": false,
138
+ "failed": false
139
+ },
140
+ {
141
+ "reaction_id": "000923",
142
+ "converged": true,
143
+ "failed": false
144
+ },
145
+ {
146
+ "reaction_id": "003704",
147
+ "converged": false,
148
+ "failed": false
149
+ },
150
+ {
151
+ "reaction_id": "003699",
152
+ "converged": false,
153
+ "failed": false
154
+ },
155
+ {
156
+ "reaction_id": "008734",
157
+ "converged": false,
158
+ "failed": false
159
+ },
160
+ {
161
+ "reaction_id": "001689",
162
+ "converged": true,
163
+ "failed": false
164
+ },
165
+ {
166
+ "reaction_id": "006474",
167
+ "converged": false,
168
+ "failed": false
169
+ },
170
+ {
171
+ "reaction_id": "002520",
172
+ "converged": true,
173
+ "failed": false
174
+ },
175
+ {
176
+ "reaction_id": "004201",
177
+ "converged": false,
178
+ "failed": false
179
+ },
180
+ {
181
+ "reaction_id": "008684",
182
+ "converged": false,
183
+ "failed": false
184
+ },
185
+ {
186
+ "reaction_id": "001653",
187
+ "converged": true,
188
+ "failed": false
189
+ },
190
+ {
191
+ "reaction_id": "003431",
192
+ "converged": true,
193
+ "failed": false
194
+ },
195
+ {
196
+ "reaction_id": "010605",
197
+ "converged": false,
198
+ "failed": false
199
+ },
200
+ {
201
+ "reaction_id": "005913",
202
+ "converged": false,
203
+ "failed": false
204
+ },
205
+ {
206
+ "reaction_id": "008749",
207
+ "converged": false,
208
+ "failed": false
209
+ },
210
+ {
211
+ "reaction_id": "006481",
212
+ "converged": false,
213
+ "failed": false
214
+ },
215
+ {
216
+ "reaction_id": "001711",
217
+ "converged": false,
218
+ "failed": false
219
+ },
220
+ {
221
+ "reaction_id": "005723",
222
+ "converged": false,
223
+ "failed": false
224
+ },
225
+ {
226
+ "reaction_id": "006615",
227
+ "converged": true,
228
+ "failed": false
229
+ },
230
+ {
231
+ "reaction_id": "005929",
232
+ "converged": false,
233
+ "failed": false
234
+ },
235
+ {
236
+ "reaction_id": "009374",
237
+ "converged": false,
238
+ "failed": false
239
+ },
240
+ {
241
+ "reaction_id": "000041",
242
+ "converged": false,
243
+ "failed": false
244
+ },
245
+ {
246
+ "reaction_id": "000121",
247
+ "converged": false,
248
+ "failed": false
249
+ },
250
+ {
251
+ "reaction_id": "008191",
252
+ "converged": false,
253
+ "failed": false
254
+ },
255
+ {
256
+ "reaction_id": "002672",
257
+ "converged": true,
258
+ "failed": false
259
+ },
260
+ {
261
+ "reaction_id": "001454",
262
+ "converged": true,
263
+ "failed": false
264
+ },
265
+ {
266
+ "reaction_id": "003230",
267
+ "converged": true,
268
+ "failed": false
269
+ },
270
+ {
271
+ "reaction_id": "008725",
272
+ "converged": false,
273
+ "failed": false
274
+ },
275
+ {
276
+ "reaction_id": "004179",
277
+ "converged": false,
278
+ "failed": false
279
+ },
280
+ {
281
+ "reaction_id": "008197",
282
+ "converged": false,
283
+ "failed": false
284
+ },
285
+ {
286
+ "reaction_id": "003701",
287
+ "converged": false,
288
+ "failed": false
289
+ },
290
+ {
291
+ "reaction_id": "001628",
292
+ "converged": true,
293
+ "failed": false
294
+ },
295
+ {
296
+ "reaction_id": "000007",
297
+ "converged": false,
298
+ "failed": false
299
+ },
300
+ {
301
+ "reaction_id": "005934",
302
+ "converged": false,
303
+ "failed": false
304
+ },
305
+ {
306
+ "reaction_id": "003347",
307
+ "converged": false,
308
+ "failed": false
309
+ },
310
+ {
311
+ "reaction_id": "000924",
312
+ "converged": true,
313
+ "failed": false
314
+ },
315
+ {
316
+ "reaction_id": "001610",
317
+ "converged": true,
318
+ "failed": false
319
+ },
320
+ {
321
+ "reaction_id": "005458",
322
+ "converged": false,
323
+ "failed": false
324
+ },
325
+ {
326
+ "reaction_id": "009371",
327
+ "converged": false,
328
+ "failed": false
329
+ },
330
+ {
331
+ "reaction_id": "003463",
332
+ "converged": false,
333
+ "failed": false
334
+ },
335
+ {
336
+ "reaction_id": "005836",
337
+ "converged": false,
338
+ "failed": false
339
+ },
340
+ {
341
+ "reaction_id": "004174",
342
+ "converged": false,
343
+ "failed": false
344
+ },
345
+ {
346
+ "reaction_id": "010077",
347
+ "converged": false,
348
+ "failed": false
349
+ },
350
+ {
351
+ "reaction_id": "006610",
352
+ "converged": false,
353
+ "failed": false
354
+ },
355
+ {
356
+ "reaction_id": "010726",
357
+ "converged": false,
358
+ "failed": false
359
+ },
360
+ {
361
+ "reaction_id": "003469",
362
+ "converged": true,
363
+ "failed": false
364
+ },
365
+ {
366
+ "reaction_id": "003462",
367
+ "converged": false,
368
+ "failed": false
369
+ },
370
+ {
371
+ "reaction_id": "000157",
372
+ "converged": false,
373
+ "failed": false
374
+ },
375
+ {
376
+ "reaction_id": "010049",
377
+ "converged": true,
378
+ "failed": false
379
+ },
380
+ {
381
+ "reaction_id": "002947",
382
+ "converged": true,
383
+ "failed": false
384
+ },
385
+ {
386
+ "reaction_id": "008727",
387
+ "converged": false,
388
+ "failed": false
389
+ },
390
+ {
391
+ "reaction_id": "000123",
392
+ "converged": false,
393
+ "failed": false
394
+ },
395
+ {
396
+ "reaction_id": "001367",
397
+ "converged": false,
398
+ "failed": false
399
+ },
400
+ {
401
+ "reaction_id": "002668",
402
+ "converged": false,
403
+ "failed": false
404
+ },
405
+ {
406
+ "reaction_id": "010725",
407
+ "converged": true,
408
+ "failed": false
409
+ },
410
+ {
411
+ "reaction_id": "011812",
412
+ "converged": false,
413
+ "failed": false
414
+ },
415
+ {
416
+ "reaction_id": "000039",
417
+ "converged": false,
418
+ "failed": false
419
+ },
420
+ {
421
+ "reaction_id": "005947",
422
+ "converged": false,
423
+ "failed": false
424
+ },
425
+ {
426
+ "reaction_id": "008683",
427
+ "converged": false,
428
+ "failed": false
429
+ },
430
+ {
431
+ "reaction_id": "007500",
432
+ "converged": true,
433
+ "failed": false
434
+ },
435
+ {
436
+ "reaction_id": "000902",
437
+ "converged": false,
438
+ "failed": false
439
+ },
440
+ {
441
+ "reaction_id": "005381",
442
+ "converged": false,
443
+ "failed": false
444
+ },
445
+ {
446
+ "reaction_id": "005838",
447
+ "converged": false,
448
+ "failed": false
449
+ },
450
+ {
451
+ "reaction_id": "011810",
452
+ "converged": true,
453
+ "failed": false
454
+ },
455
+ {
456
+ "reaction_id": "001448",
457
+ "converged": true,
458
+ "failed": false
459
+ },
460
+ {
461
+ "reaction_id": "002396",
462
+ "converged": false,
463
+ "failed": false
464
+ },
465
+ {
466
+ "reaction_id": "001109",
467
+ "converged": true,
468
+ "failed": false
469
+ },
470
+ {
471
+ "reaction_id": "001920",
472
+ "converged": false,
473
+ "failed": false
474
+ },
475
+ {
476
+ "reaction_id": "006603",
477
+ "converged": false,
478
+ "failed": false
479
+ },
480
+ {
481
+ "reaction_id": "008730",
482
+ "converged": false,
483
+ "failed": false
484
+ },
485
+ {
486
+ "reaction_id": "000419",
487
+ "converged": false,
488
+ "failed": false
489
+ },
490
+ {
491
+ "reaction_id": "007496",
492
+ "converged": false,
493
+ "failed": false
494
+ },
495
+ {
496
+ "reaction_id": "005034",
497
+ "converged": false,
498
+ "failed": false
499
+ },
500
+ {
501
+ "reaction_id": "003476",
502
+ "converged": true,
503
+ "failed": false
504
+ }
505
+ ],
506
+ "convergence_rate": 0.29
507
+ }
MACE-MP_ext/nve_energy_conservation/result.json ADDED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/reactivity/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/reference_geometry_stability/result.json CHANGED
@@ -1,238 +1,241 @@
1
  {
2
- "score": 0.4808496480328062,
 
3
  "openff_neutral": {
4
  "rmsd_values": [
5
- 0.8488152176141739,
6
- 0.08647064678370953,
7
- 0.03370555583387613,
8
  0.000863167442730628,
9
  0.0,
10
- 0.05055244080722332,
11
- 0.0,
12
- 0.3691117838025093,
13
- 0.0439453125,
14
- 0.06613076198846102,
15
- 0.8569101244211197,
16
- 0.05741424858570099,
17
- 0.0744178518652916,
18
- 0.04972323775291443,
19
- 0.0390529609285295,
20
- 0.0717260455712676,
21
- 0.22374004125595093,
22
- 0.010557494824752212,
23
- 0.09504029527306557,
24
- 0.12167016044259071,
25
- 0.0244567496702075,
26
- 0.0,
27
- 0.1262692641466856,
28
- 0.0669342651963234,
29
- 0.11881452053785324,
30
- 0.16372818499803543,
31
- 0.1169190090149641,
32
- 0.2659369818866253,
33
- 0.026953208725899458,
34
- 0.47912612557411194,
35
- 0.37114880979061127,
36
- 0.31175652518868446,
37
- 0.042892852798104286,
38
- 0.016453098505735397,
39
- 0.1134831178933382,
40
- 0.1755210943520069,
41
- 0.5366652831435204,
42
- 0.11538065969944,
43
- 0.23668481037020683,
44
- 0.024545949418097734,
45
- 0.26061495766043663,
46
- 0.009673638851381838,
47
- 0.034084434155374765,
48
- 0.026803631335496902,
49
- 0.04217613022774458,
50
- 0.8033552765846252,
51
- 0.555327758193016,
52
- 0.03676587715744972,
53
- 0.3210054710507393,
54
- 0.010429691756144166,
55
- 0.23923421278595924,
56
- 0.249694362282753,
57
- 0.25050804018974304,
58
- 0.8699712157249451,
59
- 0.14052173122763634,
60
- 0.08233117870986462,
61
- 0.12189657427370548,
62
- 0.710921436548233,
63
- 0.034243043046444654,
64
- 0.03174871206283569,
65
- 0.46582747250795364,
66
- 0.18674971535801888,
67
- 0.022218611557036638,
68
- 0.02217000350356102,
69
- 0.08419607765972614,
70
- 0.010768385836854577,
71
- 0.029872506856918335,
72
- 0.059675006195902824,
73
- 0.17552250996232033,
74
- 0.09360493160784245,
75
- 0.08552162908017635,
76
- 0.015025065513327718,
77
- 1.2162552773952484,
78
- 0.09251609444618225,
79
- 0.26846589520573616,
80
- 0.2149868942797184,
81
- 0.017213955288752913,
82
- 0.06468574982136488,
83
- 0.06313317455351353,
84
- 0.019171906169503927,
85
- 0.009248387068510056,
86
- 0.31591154634952545,
87
- 0.03730641212314367,
88
- 0.15456241555511951,
89
- 0.27734091505408287,
90
- 0.012381264241412282,
91
- 0.1064049918204546,
92
- 0.03327644430100918,
93
- 0.12484901584684849,
94
- 0.2790575474500656,
95
- 0.21460236981511116,
96
- 0.5317208915948868,
97
- 0.0,
98
- 0.00885009765625,
99
- 0.17864689230918884,
100
- 0.006808756734244525,
101
- 0.09262647479772568,
102
- 0.03546347375959158,
103
- 0.07141421549022198,
104
- 0.12399287894368172,
105
- 0.2534254640340805,
106
- 0.03283567726612091,
107
- 0.06719296798110008,
108
- 0.22015243768692017,
109
- 0.30874282121658325,
110
- 0.04408073611557484,
111
- 0.6339575350284576,
112
- 0.1399077009409666,
113
- 0.12114750221371651,
114
- 0.13267849572002888,
115
- 0.04323885776102543,
116
- 0.12273812666535378,
117
- 0.19679611548781395,
118
- 0.2914779260754585,
119
- 0.18653366714715958,
120
- 0.3319953382015228,
121
- 0.038260817527770996,
122
- 0.009903369937092066,
123
- 0.02982198726385832,
124
- 0.21466033533215523,
125
- 0.5136717483401299,
126
- 0.06832859478890896,
127
- 0.25804126635193825,
128
- 0.014512169873341918,
129
- 0.3613375499844551,
130
- 0.04479331895709038,
131
- 0.293235145509243,
132
- 0.11103254742920399,
133
- 0.1038865465670824,
134
- 0.08605832234025002,
135
- 0.06633179262280464,
136
- 0.060305348597466946,
137
- 0.8343202620744705,
138
- 0.027131482493132353,
139
- 0.6296095252037048,
140
- 0.022673553321510553,
141
- 0.0,
142
- 0.0,
143
- 0.3030852973461151,
144
- 0.25838254019618034,
145
- 0.005526968743652105,
146
- 0.04817268345504999,
147
- 0.08719028905034065,
148
- 0.10008574463427067,
149
- 0.20228683948516846,
150
- 0.014837946509942412,
151
- 0.005980199784971774,
152
- 0.07360748946666718,
153
- 0.2687442861497402,
154
- 0.05555205047130585,
155
- 0.17893675714731216,
156
- 0.10291298851370811,
157
- 0.024442768190056086,
158
- 0.009900329168885946,
159
- 0.012328496668487787,
160
- 0.0702740577980876,
161
- 0.11443399824202061,
162
- 0.642273798584938,
163
- 0.28650376945734024,
164
- 0.020263507030904293,
165
- 0.46931836754083633,
166
- 0.27646763250231743,
167
- 0.1546945795416832,
168
- 0.39426296949386597,
169
- 0.022640670649707317,
170
- 0.02932229544967413,
171
- 0.09539074264466763,
172
- 0.11697255074977875,
173
- 0.5635003745555878,
174
- 0.21245494484901428,
175
- 0.3263732045888901,
176
- 0.283358171582222,
177
- 0.08498525246977806,
178
- 0.20548462867736816,
179
- 0.16170622780919075,
180
- 0.14120937325060368,
181
- 0.041210115887224674,
182
- 0.16097132116556168,
183
- 0.089111328125,
184
- 0.1365317776799202,
185
- 0.031776921823620796,
186
- 0.013738559791818261,
187
- 0.02255274448543787,
188
- 0.023344308137893677,
189
- 0.030730459839105606,
190
- 0.02235087100416422,
191
- 0.02172910375520587,
192
- 0.142842885106802,
193
- 0.2342562936246395,
194
- 0.07037011906504631,
195
- 0.03944899421185255,
196
- 0.3710174560546875,
197
- 0.054299565963447094,
198
- 0.18045499920845032,
199
- 0.4129312187433243,
200
- 0.10702396742999554,
201
- 0.7072984427213669,
202
- 0.007863829960115254,
203
- 0.5928876996040344,
204
- 0.12297515757381916
205
  ],
206
- "avg_rmsd": 0.1703163553680497,
207
  "num_exploded": 0,
208
- "num_bad_rmsds": 33
 
209
  },
210
  "openff_charged": {
211
  "rmsd_values": [
212
- 0.2994501031935215,
213
- 0.06708316039294004,
214
- 0.27474770322442055,
215
- 0.11199223808944225,
216
- 0.342913456261158,
217
- 0.1997075229883194,
218
- 0.1677159033715725,
219
- 0.058687576092779636,
220
- 0.09705044329166412,
221
- 0.3954118862748146,
222
- 0.6746479868888855,
223
- 0.9714512526988983,
224
- 0.09262247011065483,
225
- 0.07397572509944439,
226
- 0.7126334309577942,
227
- 0.13682044111192226,
228
- 0.19619213417172432,
229
- 0.20768962800502777,
230
- 0.32546333968639374,
231
- 0.04360490944236517
232
  ],
233
- "avg_rmsd": 0.27249306556768715,
234
  "num_exploded": 0,
235
- "num_bad_rmsds": 6
 
236
  },
237
- "avg_rmsd": 0.22140471046786842
238
  }
 
1
  {
2
+ "failed": false,
3
+ "score": 1.0,
4
  "openff_neutral": {
5
  "rmsd_values": [
6
+ 0.0,
7
+ 0.0,
8
+ 0.0,
9
  0.000863167442730628,
10
  0.0,
11
+ 0.0,
12
+ 0.0,
13
+ 0.0,
14
+ 0.0,
15
+ 0.0,
16
+ 0.0,
17
+ 0.0,
18
+ 0.000863167442730628,
19
+ 0.0,
20
+ 0.0,
21
+ 0.000863167442730628,
22
+ 0.0,
23
+ 0.0,
24
+ 0.0,
25
+ 0.0,
26
+ 0.0,
27
+ 0.0,
28
+ 0.0,
29
+ 0.0024939156719483435,
30
+ 0.0,
31
+ 0.0,
32
+ 0.0014722233754582703,
33
+ 0.0,
34
+ 0.0011842559615615755,
35
+ 0.0,
36
+ 0.0018455296230968088,
37
+ 0.0017829511489253491,
38
+ 0.0,
39
+ 0.0,
40
+ 0.0,
41
+ 0.0011508899478940293,
42
+ 0.0014722233754582703,
43
+ 0.0,
44
+ 0.0,
45
+ 0.0,
46
+ 0.0,
47
+ 0.0,
48
+ 0.0014722233754582703,
49
+ 0.0,
50
+ 0.0006103515625,
51
+ 0.0,
52
+ 0.0,
53
+ 0.002879725652746856,
54
+ 0.0,
55
+ 0.0,
56
+ 0.001584193523740396,
57
+ 0.0,
58
+ 0.00112019399239216,
59
+ 0.0,
60
+ 0.0,
61
+ 0.0019151966262143105,
62
+ 0.0,
63
+ 0.0,
64
+ 0.0,
65
+ 0.0,
66
+ 0.0,
67
+ 0.001439862826373428,
68
+ 0.0,
69
+ 0.0,
70
+ 0.0,
71
+ 0.001041019131662324,
72
+ 0.0,
73
+ 0.0,
74
+ 0.0,
75
+ 0.0,
76
+ 0.0,
77
+ 0.0,
78
+ 0.0,
79
+ 0.0,
80
+ 0.0,
81
+ 0.0,
82
+ 0.0,
83
+ 0.0,
84
+ 0.006038544233888388,
85
+ 0.0,
86
+ 0.0,
87
+ 0.0,
88
+ 0.0,
89
+ 0.004655579105019569,
90
+ 0.0,
91
+ 0.0,
92
+ 0.0,
93
+ 0.0,
94
+ 0.0,
95
+ 0.0,
96
+ 0.0,
97
+ 0.0,
98
+ 0.0,
99
+ 0.0,
100
+ 0.0010918300540652126,
101
+ 0.0,
102
+ 0.0,
103
+ 0.0,
104
+ 0.0014722233754582703,
105
+ 0.0,
106
+ 0.0,
107
+ 0.0,
108
+ 0.0,
109
+ 0.0,
110
+ 0.0,
111
+ 0.0,
112
+ 0.0,
113
+ 0.0,
114
+ 0.0018134310084860772,
115
+ 0.0,
116
+ 0.0011508899478940293,
117
+ 0.0009227648115484044,
118
+ 0.0,
119
+ 0.002082038263324648,
120
+ 0.0015440808783750981,
121
+ 0.0,
122
+ 0.0,
123
+ 0.0,
124
+ 0.0,
125
+ 0.0,
126
+ 0.0,
127
+ 0.0,
128
+ 0.0,
129
+ 0.0,
130
+ 0.0,
131
+ 0.0,
132
+ 0.0,
133
+ 0.0,
134
+ 0.0,
135
+ 0.001584193523740396,
136
+ 0.0,
137
+ 0.0,
138
+ 0.0,
139
+ 0.0007047732651699334,
140
+ 0.001220703125,
141
+ 0.0,
142
+ 0.0,
143
+ 0.0,
144
+ 0.0,
145
+ 0.0,
146
+ 0.0,
147
+ 0.0,
148
+ 0.0,
149
+ 0.0010918300540652126,
150
+ 0.0,
151
+ 0.0,
152
+ 0.0,
153
+ 0.001726334885461256,
154
+ 0.0,
155
+ 0.0,
156
+ 0.0,
157
+ 0.0,
158
+ 0.0016747908375691622,
159
+ 0.0,
160
+ 0.0,
161
+ 0.0,
162
+ 0.0,
163
+ 0.0013810678501613438,
164
+ 0.0,
165
+ 0.0,
166
+ 0.0,
167
+ 0.0,
168
+ 0.0,
169
+ 0.0011842559615615755,
170
+ 0.000863167442730628,
171
+ 0.0006103515625,
172
+ 0.000863167442730628,
173
+ 0.0,
174
+ 0.0021310341253411025,
175
+ 0.0,
176
+ 0.0010918300540652126,
177
+ 0.0,
178
+ 0.0,
179
+ 0.001220703125,
180
+ 0.0,
181
+ 0.001439862826373428,
182
+ 0.0009575983131071553,
183
+ 0.0,
184
+ 0.001220703125,
185
+ 0.0036910592461936176,
186
+ 0.0,
187
+ 0.0004983499820809811,
188
+ 0.0,
189
+ 0.0,
190
+ 0.0,
191
+ 0.001220703125,
192
+ 0.0006524932541651651,
193
+ 0.0010655170626705512,
194
+ 0.0,
195
+ 0.0007720404391875491,
196
+ 0.0,
197
+ 0.0,
198
+ 0.0,
199
+ 0.0,
200
+ 0.0,
201
+ 0.00112019399239216,
202
+ 0.0011508899478940293,
203
+ 0.0,
204
+ 0.0,
205
+ 0.0
206
  ],
207
+ "avg_rmsd": 0.0003898162718542153,
208
  "num_exploded": 0,
209
+ "num_bad_rmsds": 0,
210
+ "failed": false
211
  },
212
  "openff_charged": {
213
  "rmsd_values": [
214
+ 0.0,
215
+ 0.0,
216
+ 0.0,
217
+ 0.0,
218
+ 0.0012607367534656078,
219
+ 0.0,
220
+ 0.0015440808783750981,
221
+ 0.0,
222
+ 0.001584193523740396,
223
+ 0.0,
224
+ 0.0,
225
+ 0.0,
226
+ 0.0,
227
+ 0.0,
228
+ 0.0,
229
+ 0.0,
230
+ 0.0,
231
+ 0.0016999771469272673,
232
+ 0.0,
233
+ 0.0
234
  ],
235
+ "avg_rmsd": 0.00030444941512541845,
236
  "num_exploded": 0,
237
+ "num_bad_rmsds": 0,
238
+ "failed": false
239
  },
240
+ "avg_rmsd": 0.0003471328434898169
241
  }
MACE-MP_ext/ring_planarity/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/sampling/result.json CHANGED
@@ -1,322 +1,358 @@
1
  {
2
  "failed": false,
3
- "score": 0.44858056100005733,
4
  "systems": [
5
  {
6
  "structure_name": "chignolin_1uao_xray",
7
  "rmsd_backbone_dihedrals": {
8
- "PRO": 0.004638799399807667,
9
- "GLU": 0.0057635952847635615,
10
- "THR": 0.003873734821132852,
11
- "GLY": 0.00500749802259311,
12
- "TRP": 0.004615384615384616,
13
- "TYR": 0.0043418861466661025,
14
- "ASP": 0.004960167659458656
15
  },
16
  "hellinger_distance_backbone_dihedrals": {
17
- "PRO": 0.9446904998912535,
18
- "GLU": 0.9537307764459567,
19
- "THR": 0.915668360969636,
20
- "GLY": 0.9719286909061973,
21
- "TRP": 0.9346659476975919,
22
- "TYR": 0.9292032024100664,
23
- "ASP": 0.9284015029087641
24
  },
25
  "rmsd_sidechain_dihedrals": {
26
- "PRO": 0.05529194526371237,
27
- "GLU": 0.0005602527312999436,
28
- "THR": 0.04940474068717358,
29
- "TRP": 0.005375172094577177,
30
- "TYR": 0.006512012871384767,
31
- "ASP": 0.0049530942803745134
32
  },
33
  "outliers_ratio_backbone_dihedrals": {
34
- "PRO": 0.15384615384615385,
35
  "GLU": 0.0,
36
- "THR": 0.0,
37
- "GLY": 0.0,
38
  "TRP": 0.0,
39
- "TYR": 0.0,
40
- "ASP": 0.0
 
 
41
  },
42
  "hellinger_distance_sidechain_dihedrals": {
43
- "PRO": 0.705240654762864,
44
  "GLU": 1.0,
45
- "THR": 0.6305709218749429,
46
  "TRP": 1.0,
47
- "TYR": 0.9775420404420299,
48
- "ASP": 1.0
 
49
  },
50
  "outliers_ratio_sidechain_dihedrals": {
51
- "PRO": 0.0,
52
- "GLU": 0.5384615384615384,
53
- "THR": 0.019230769230769232,
54
  "TRP": 0.0,
55
- "TYR": 0.038461538461538464,
56
- "ASP": 0.9615384615384616
 
57
  },
58
  "failed": false
59
  },
60
  {
61
  "structure_name": "trp_cage_2jof_xray",
62
  "rmsd_backbone_dihedrals": {
63
- "GLN": 0.005352679203901812,
64
- "PRO": 0.002582499908128031,
65
- "TRP": 0.005126822676332534,
66
- "GLY": 0.0028612643367738337,
67
- "ALA": 0.0036423288258019136,
68
- "LYS": 0.004976859961253142,
69
- "TYR": 0.005524529208290348,
70
- "LEU": 0.0047243343696870815,
71
- "ARG": 0.004588351267280153,
72
- "ASP": 0.0047593149679945315,
73
- "SER": 0.0035725847025816653
74
  },
75
  "hellinger_distance_backbone_dihedrals": {
76
- "GLN": 0.9576304192660182,
77
- "PRO": 0.8556996649240612,
78
- "TRP": 0.9508659006581225,
79
- "GLY": 0.9621203204843427,
80
- "ALA": 0.9473425856444775,
81
- "LYS": 0.9393045488210316,
82
- "TYR": 0.9361242707238981,
83
- "LEU": 0.9306700853804398,
84
- "ARG": 0.9246532738986848,
85
- "ASP": 0.9486456155043352,
86
- "SER": 0.9174910988067244
87
  },
88
  "rmsd_sidechain_dihedrals": {
89
- "GLN": 0.0005815685773925541,
90
- "PRO": 0.04873903052633426,
91
- "TRP": 0.0049971601522258826,
92
  "LYS": 7.856151068648723e-05,
93
- "TYR": 0.004803844614152614,
94
- "LEU": 0.005402899360437302,
95
- "ARG": 8.148215745706573e-05,
96
- "ASP": 0.004812151333850369,
97
- "SER": 0.059955604877384217
 
 
98
  },
99
  "outliers_ratio_backbone_dihedrals": {
100
- "GLN": 0.0,
101
- "PRO": 0.04807692307692308,
102
- "TRP": 0.0,
103
- "GLY": 0.3717948717948718,
104
- "ALA": 0.4423076923076923,
105
  "LYS": 0.0,
106
  "TYR": 0.0,
 
 
 
 
 
 
107
  "LEU": 0.0,
108
- "ARG": 0.0,
109
- "ASP": 0.0,
110
- "SER": 0.0
111
  },
112
  "hellinger_distance_sidechain_dihedrals": {
113
- "GLN": 1.0,
114
- "PRO": 0.655947260803596,
115
- "TRP": 0.9494461195885839,
116
  "LYS": 1.0,
117
- "TYR": 1.0,
 
 
 
 
118
  "LEU": 1.0,
119
- "ARG": 1.0,
120
- "ASP": 0.9922053092557949,
121
- "SER": 0.7564623866844591
122
  },
123
  "outliers_ratio_sidechain_dihedrals": {
124
- "GLN": 0.11538461538461539,
125
- "PRO": 0.0,
 
126
  "TRP": 0.0,
127
- "LYS": 0.9230769230769231,
128
- "TYR": 0.5,
129
- "LEU": 0.15384615384615385,
130
- "ARG": 0.0,
131
- "ASP": 0.0,
132
- "SER": 0.019230769230769232
133
  },
134
  "failed": false
135
  },
136
  {
137
- "structure_name": "orexin_beta_1cq0_nmr",
138
  "rmsd_backbone_dihedrals": {
139
- "GLN": 0.0030429856004031038,
140
- "PRO": 0.003757926312145298,
141
- "HIS": 0.004686711278057277,
142
- "ILE": 0.004988468119821259,
143
- "THR": 0.00435142634576337,
144
- "GLY": 0.0021019386186583787,
145
- "ASN": 0.00564334988150954,
146
- "ALA": 0.0027728299998701364,
147
- "LEU": 0.0022353296204224533,
148
- "ARG": 0.003693206055615359,
149
- "SER": 0.0032762514411987724
 
 
 
 
 
150
  },
151
  "hellinger_distance_backbone_dihedrals": {
152
- "GLN": 0.9097902566867756,
153
- "PRO": 0.9186185854118908,
154
- "HIS": 0.9772692428987811,
155
- "ILE": 0.981331163607727,
156
- "THR": 0.9378511710196715,
157
- "GLY": 0.9356351605191876,
158
- "ASN": 1.0,
159
- "ALA": 0.9067628992636674,
160
- "LEU": 0.9004217976963482,
161
- "ARG": 0.9643301520635493,
162
- "SER": 0.921977558540058
 
 
 
 
 
163
  },
164
  "rmsd_sidechain_dihedrals": {
165
- "GLN": 0.000350106283787387,
166
- "PRO": 0.07418192893071504,
167
- "HIS": 0.004848522837291875,
168
- "ILE": 0.006033437400346947,
169
- "THR": 0.0633805492015809,
170
- "ASN": 0.00473108730681146,
171
- "LEU": 0.003988148122097144,
172
- "ARG": 5.5574993070233915e-05,
173
- "SER": 0.039034198327277767
 
 
 
 
 
174
  },
175
  "outliers_ratio_backbone_dihedrals": {
176
- "GLN": 0.0641025641025641,
 
 
 
 
 
 
 
 
 
 
 
177
  "PRO": 0.019230769230769232,
178
- "HIS": 0.38461538461538464,
179
- "ILE": 0.5384615384615384,
180
- "THR": 0.038461538461538464,
181
- "GLY": 0.36923076923076925,
182
- "ASN": 1.0,
183
- "ALA": 0.0,
184
- "LEU": 0.25384615384615383,
185
- "ARG": 0.4423076923076923,
186
- "SER": 0.34615384615384615
187
  },
188
  "hellinger_distance_sidechain_dihedrals": {
189
- "GLN": 1.0,
190
- "PRO": 0.9111303116888992,
191
- "HIS": 1.0,
192
- "ILE": 1.0,
193
- "THR": 0.9416858799969025,
194
  "ASN": 1.0,
195
- "LEU": 0.9858558027002142,
196
- "ARG": 0.9993962663405287,
197
- "SER": 0.6529077161437411
 
 
 
 
 
 
 
198
  },
199
  "outliers_ratio_sidechain_dihedrals": {
200
- "GLN": 0.0641025641025641,
 
 
 
 
 
 
 
 
 
201
  "PRO": 0.0,
202
- "HIS": 0.07692307692307693,
203
- "ILE": 0.0,
204
- "THR": 0.15384615384615385,
205
- "ASN": 0.11538461538461539,
206
- "LEU": 0.5230769230769231,
207
- "ARG": 0.038461538461538464,
208
- "SER": 0.038461538461538464
209
  },
210
  "failed": false
211
  }
212
  ],
213
  "exploded_systems": [],
214
- "rmsd_backbone_total": 0.004391835447208309,
215
- "hellinger_distance_backbone_total": 0.9434863388784513,
216
- "rmsd_sidechain_total": 0.014464308380509692,
217
- "hellinger_distance_sidechain_total": 0.9428911164713369,
218
- "outliers_ratio_backbone_total": 0.1898370726495726,
219
- "outliers_ratio_sidechain_total": 0.2119047619047619,
220
  "rmsd_backbone_dihedrals": {
221
- "PRO": 0.0036597418733603317,
222
- "GLU": 0.0057635952847635615,
223
- "THR": 0.00411258058344811,
224
- "GLY": 0.0033235669926751075,
225
- "TRP": 0.004871103645858575,
226
- "TYR": 0.004933207677478225,
227
- "ASP": 0.004859741313726594,
228
- "GLN": 0.0041978324021524575,
229
- "ALA": 0.0032075794128360252,
230
- "LYS": 0.004976859961253142,
231
- "LEU": 0.0034798319950547674,
232
- "ARG": 0.004140778661447756,
233
- "SER": 0.003424418071890219,
234
- "HIS": 0.004686711278057277,
235
- "ILE": 0.004988468119821259,
236
- "ASN": 0.00564334988150954
 
237
  },
238
  "hellinger_distance_backbone_dihedrals": {
239
- "PRO": 0.9063362500757353,
240
- "GLU": 0.9537307764459567,
241
- "THR": 0.9267597659946538,
242
- "GLY": 0.9565613906365759,
243
- "TRP": 0.9427659241778572,
244
- "TYR": 0.9326637365669823,
245
- "ASP": 0.9385235592065497,
246
- "GLN": 0.9337103379763969,
247
- "ALA": 0.9270527424540724,
248
- "LYS": 0.9393045488210316,
249
- "LEU": 0.915545941538394,
250
- "ARG": 0.944491712981117,
251
- "SER": 0.9197343286733912,
252
- "HIS": 0.9772692428987811,
253
- "ILE": 0.981331163607727,
254
- "ASN": 1.0
 
255
  },
256
  "rmsd_sidechain_dihedrals": {
257
- "PRO": 0.059404301573587226,
258
- "GLU": 0.0005602527312999436,
259
- "THR": 0.056392644944377235,
260
- "TRP": 0.005186166123401529,
261
- "TYR": 0.00565792874276869,
262
- "ASP": 0.004882622807112441,
263
- "GLN": 0.00046583743058997056,
264
- "LYS": 7.856151068648723e-05,
265
- "LEU": 0.004695523741267223,
266
- "ARG": 6.852857526364982e-05,
267
- "SER": 0.04949490160233099,
268
- "HIS": 0.004848522837291875,
269
- "ILE": 0.006033437400346947,
270
- "ASN": 0.00473108730681146
 
271
  },
272
  "hellinger_distance_sidechain_dihedrals": {
273
- "PRO": 0.7574394090851198,
274
- "GLU": 1.0,
275
- "THR": 0.7861284009359226,
276
- "TRP": 0.974723059794292,
277
- "TYR": 0.9887710202210149,
278
- "ASP": 0.9961026546278975,
279
- "GLN": 1.0,
280
- "LYS": 1.0,
281
- "LEU": 0.9929279013501071,
282
- "ARG": 0.9996981331702643,
283
- "SER": 0.7046850514141001,
284
- "HIS": 1.0,
 
285
  "ILE": 1.0,
286
- "ASN": 1.0
287
  },
288
  "outliers_ratio_backbone_dihedrals": {
289
- "PRO": 0.07371794871794872,
290
  "GLU": 0.0,
291
- "THR": 0.019230769230769232,
292
- "GLY": 0.24700854700854702,
293
  "TRP": 0.0,
294
- "TYR": 0.0,
295
- "ASP": 0.0,
296
- "GLN": 0.03205128205128205,
297
- "ALA": 0.22115384615384615,
 
298
  "LYS": 0.0,
299
- "LEU": 0.12692307692307692,
300
- "ARG": 0.22115384615384615,
301
- "SER": 0.17307692307692307,
302
- "HIS": 0.38461538461538464,
303
- "ILE": 0.5384615384615384,
304
- "ASN": 1.0
 
 
305
  },
306
  "outliers_ratio_sidechain_dihedrals": {
307
- "PRO": 0.0,
308
- "GLU": 0.5384615384615384,
309
- "THR": 0.08653846153846154,
310
  "TRP": 0.0,
311
- "TYR": 0.2692307692307692,
312
- "ASP": 0.4807692307692308,
313
- "GLN": 0.08974358974358974,
314
- "LYS": 0.9230769230769231,
315
- "LEU": 0.3384615384615385,
316
- "ARG": 0.019230769230769232,
317
- "SER": 0.028846153846153848,
318
- "HIS": 0.07692307692307693,
319
- "ILE": 0.0,
320
- "ASN": 0.11538461538461539
 
 
321
  }
322
  }
 
1
  {
2
  "failed": false,
3
+ "score": 0.6199215793720452,
4
  "systems": [
5
  {
6
  "structure_name": "chignolin_1uao_xray",
7
  "rmsd_backbone_dihedrals": {
8
+ "TYR": 0.00543165378909366,
9
+ "GLU": 0.0050862197253554444,
10
+ "TRP": 0.004606391127112033,
11
+ "GLY": 0.004732443441230864,
12
+ "ASP": 0.0050100777241370974,
13
+ "PRO": 0.0054200966892368925,
14
+ "THR": 0.003695472587884989
15
  },
16
  "hellinger_distance_backbone_dihedrals": {
17
+ "TYR": 0.9393045488210316,
18
+ "GLU": 0.9370568703216996,
19
+ "TRP": 0.9324070873640196,
20
+ "GLY": 0.9492788123786144,
21
+ "ASP": 0.9508659006581225,
22
+ "PRO": 0.9834045958130195,
23
+ "THR": 0.8974589075784138
24
  },
25
  "rmsd_sidechain_dihedrals": {
26
+ "TYR": 0.006201736729460423,
27
+ "GLU": 0.0006391851681180224,
28
+ "TRP": 0.005899969051582798,
29
+ "ASP": 0.004948598299910554,
30
+ "PRO": 0.05925241029892996,
31
+ "THR": 0.06783977720678437
32
  },
33
  "outliers_ratio_backbone_dihedrals": {
34
+ "TYR": 0.0,
35
  "GLU": 0.0,
 
 
36
  "TRP": 0.0,
37
+ "GLY": 0.0,
38
+ "ASP": 0.0,
39
+ "PRO": 0.5,
40
+ "THR": 0.0
41
  },
42
  "hellinger_distance_sidechain_dihedrals": {
43
+ "TYR": 0.9613452689749405,
44
  "GLU": 1.0,
 
45
  "TRP": 1.0,
46
+ "ASP": 0.9160032440194862,
47
+ "PRO": 0.6954333593175134,
48
+ "THR": 0.6866498856325313
49
  },
50
  "outliers_ratio_sidechain_dihedrals": {
51
+ "TYR": 0.0,
52
+ "GLU": 1.0,
 
53
  "TRP": 0.0,
54
+ "ASP": 0.038461538461538464,
55
+ "PRO": 0.0,
56
+ "THR": 0.0
57
  },
58
  "failed": false
59
  },
60
  {
61
  "structure_name": "trp_cage_2jof_xray",
62
  "rmsd_backbone_dihedrals": {
63
+ "SER": 0.004223081247375353,
64
+ "LYS": 0.004606391127112032,
65
+ "TYR": 0.006675008205329846,
66
+ "TRP": 0.006343239424027171,
67
+ "GLN": 0.005608479930421279,
68
+ "GLY": 0.003234182691812253,
69
+ "ASP": 0.005225119218088248,
70
+ "ALA": 0.0043172969847391635,
71
+ "PRO": 0.0029420961338482918,
72
+ "LEU": 0.00471554867482185,
73
+ "ARG": 0.0052012559105717475
74
  },
75
  "hellinger_distance_backbone_dihedrals": {
76
+ "SER": 0.9346500458773501,
77
+ "LYS": 0.9361242707238981,
78
+ "TYR": 0.946938400885179,
79
+ "TRP": 0.9510013923476979,
80
+ "GLN": 0.9293418523783378,
81
+ "GLY": 0.9295523086301579,
82
+ "ASP": 0.946938400885179,
83
+ "ALA": 0.9293418523783378,
84
+ "PRO": 0.9061242536511567,
85
+ "LEU": 0.9278728695942606,
86
+ "ARG": 0.9375803254608442
87
  },
88
  "rmsd_sidechain_dihedrals": {
89
+ "SER": 0.07140461700330421,
 
 
90
  "LYS": 7.856151068648723e-05,
91
+ "TYR": 0.005004928537421317,
92
+ "TRP": 0.005478698541482766,
93
+ "GLN": 0.0006392966082011407,
94
+ "ASP": 0.005186521652861788,
95
+ "PRO": 0.06858674807741158,
96
+ "LEU": 0.006764567158088676,
97
+ "ARG": 7.852368561646202e-05
98
  },
99
  "outliers_ratio_backbone_dihedrals": {
100
+ "SER": 0.0,
 
 
 
 
101
  "LYS": 0.0,
102
  "TYR": 0.0,
103
+ "TRP": 0.0,
104
+ "GLN": 0.0,
105
+ "GLY": 0.07692307692307693,
106
+ "ASP": 0.038461538461538464,
107
+ "ALA": 0.0,
108
+ "PRO": 0.028846153846153848,
109
  "LEU": 0.0,
110
+ "ARG": 0.0
 
 
111
  },
112
  "hellinger_distance_sidechain_dihedrals": {
113
+ "SER": 0.9504494251886833,
 
 
114
  "LYS": 1.0,
115
+ "TYR": 0.9888347791293466,
116
+ "TRP": 0.9657662449753692,
117
+ "GLN": 0.9971241980292084,
118
+ "ASP": 1.0,
119
+ "PRO": 0.7537710031909773,
120
  "LEU": 1.0,
121
+ "ARG": 1.0
 
 
122
  },
123
  "outliers_ratio_sidechain_dihedrals": {
124
+ "SER": 0.0,
125
+ "LYS": 0.11538461538461539,
126
+ "TYR": 0.19230769230769232,
127
  "TRP": 0.0,
128
+ "GLN": 0.0,
129
+ "ASP": 0.9230769230769231,
130
+ "PRO": 0.0,
131
+ "LEU": 0.0,
132
+ "ARG": 0.11538461538461539
 
133
  },
134
  "failed": false
135
  },
136
  {
137
+ "structure_name": "villin_capped_solvated",
138
  "rmsd_backbone_dihedrals": {
139
+ "SER": 0.0033645144160928467,
140
+ "LYS": 0.0035040129150554996,
141
+ "MET": 0.004542938222339008,
142
+ "ASN": 0.0044575257037159826,
143
+ "GLU": 0.0037739437459968763,
144
+ "TRP": 0.0061403542748950605,
145
+ "ILE": 0.005374833663993032,
146
+ "GLN": 0.003704560727320567,
147
+ "GLY": 0.0033396732436202737,
148
+ "ASP": 0.004873558759802428,
149
+ "PHE": 0.0029012754094671837,
150
+ "ALA": 0.0025926430135709225,
151
+ "PRO": 0.0036743877168526748,
152
+ "LEU": 0.0025926430135709225,
153
+ "THR": 0.003734540588852028,
154
+ "ARG": 0.004985185152621431
155
  },
156
  "hellinger_distance_backbone_dihedrals": {
157
+ "SER": 0.945767298005592,
158
+ "LYS": 0.9110745783642918,
159
+ "MET": 0.9000215831009349,
160
+ "ASN": 0.9278728695942606,
161
+ "GLU": 0.9270132798396609,
162
+ "TRP": 0.9478603605224392,
163
+ "ILE": 0.9511393226893682,
164
+ "GLN": 0.916896158417157,
165
+ "GLY": 0.9274573186506433,
166
+ "ASP": 0.9500824807712811,
167
+ "PHE": 0.9207020993358218,
168
+ "ALA": 0.8786578952215509,
169
+ "PRO": 0.8998561645816336,
170
+ "LEU": 0.8771965487480495,
171
+ "THR": 0.9230231626594674,
172
+ "ARG": 0.941546861634972
173
  },
174
  "rmsd_sidechain_dihedrals": {
175
+ "SER": 0.05816049344725002,
176
+ "LYS": 3.9808573752375474e-05,
177
+ "MET": 0.0006222683718963288,
178
+ "ASN": 0.006519319772793691,
179
+ "GLU": 0.0004284395759674407,
180
+ "TRP": 0.0058999690515827985,
181
+ "ILE": 0.005934554314457202,
182
+ "GLN": 0.00034582179190338223,
183
+ "ASP": 0.00685699278480519,
184
+ "PHE": 0.0033676732145035125,
185
+ "PRO": 0.08784624365705589,
186
+ "LEU": 0.004499068498811946,
187
+ "THR": 0.05832981110808885,
188
+ "ARG": 7.852368561646201e-05
189
  },
190
  "outliers_ratio_backbone_dihedrals": {
191
+ "SER": 0.4807692307692308,
192
+ "LYS": 0.0,
193
+ "MET": 0.0,
194
+ "ASN": 0.038461538461538464,
195
+ "GLU": 0.0,
196
+ "TRP": 0.0,
197
+ "ILE": 0.11538461538461539,
198
+ "GLN": 0.0,
199
+ "GLY": 0.019230769230769232,
200
+ "ASP": 0.0,
201
+ "PHE": 0.2403846153846154,
202
+ "ALA": 0.009615384615384616,
203
  "PRO": 0.019230769230769232,
204
+ "LEU": 0.009615384615384616,
205
+ "THR": 0.0,
206
+ "ARG": 0.0
 
 
 
 
 
 
207
  },
208
  "hellinger_distance_sidechain_dihedrals": {
209
+ "SER": 0.7856682377448053,
210
+ "LYS": 0.9979139571818605,
211
+ "MET": 1.0,
 
 
212
  "ASN": 1.0,
213
+ "GLU": 0.9984929495976957,
214
+ "TRP": 1.0,
215
+ "ILE": 1.0,
216
+ "GLN": 0.9966785687869473,
217
+ "ASP": 1.0,
218
+ "PHE": 0.9744960066075483,
219
+ "PRO": 0.8981693713788045,
220
+ "LEU": 0.9565494190650323,
221
+ "THR": 0.789112527899739,
222
+ "ARG": 1.0
223
  },
224
  "outliers_ratio_sidechain_dihedrals": {
225
+ "SER": 0.0,
226
+ "LYS": 0.07692307692307693,
227
+ "MET": 0.11538461538461539,
228
+ "ASN": 0.0,
229
+ "GLU": 0.8846153846153846,
230
+ "TRP": 0.0,
231
+ "ILE": 0.038461538461538464,
232
+ "GLN": 0.05128205128205128,
233
+ "ASP": 1.0,
234
+ "PHE": 0.5192307692307693,
235
  "PRO": 0.0,
236
+ "LEU": 0.125,
237
+ "THR": 0.0,
238
+ "ARG": 0.11538461538461539
 
 
 
 
239
  },
240
  "failed": false
241
  }
242
  ],
243
  "exploded_systems": [],
244
+ "rmsd_backbone_total": 0.004393921903468404,
245
+ "hellinger_distance_backbone_total": 0.9280255939368679,
246
+ "rmsd_sidechain_total": 0.01600194086378184,
247
+ "hellinger_distance_sidechain_total": 0.9514635570789108,
248
+ "outliers_ratio_backbone_total": 0.05128205128205129,
249
+ "outliers_ratio_sidechain_total": 0.17767094017094018,
250
  "rmsd_backbone_dihedrals": {
251
+ "TYR": 0.006053330997211753,
252
+ "GLU": 0.00443008173567616,
253
+ "TRP": 0.005696661608678088,
254
+ "GLY": 0.003768766458887797,
255
+ "ASP": 0.005036251900675924,
256
+ "PRO": 0.00401219351331262,
257
+ "THR": 0.0037150065883685083,
258
+ "SER": 0.0037937978317341,
259
+ "LYS": 0.004055202021083766,
260
+ "GLN": 0.004656520328870923,
261
+ "ALA": 0.003454969999155043,
262
+ "LEU": 0.0036540958441963864,
263
+ "ARG": 0.005093220531596589,
264
+ "MET": 0.004542938222339008,
265
+ "ASN": 0.0044575257037159826,
266
+ "ILE": 0.005374833663993032,
267
+ "PHE": 0.0029012754094671837
268
  },
269
  "hellinger_distance_backbone_dihedrals": {
270
+ "TYR": 0.9431214748531054,
271
+ "GLU": 0.9320350750806803,
272
+ "TRP": 0.9437562800780522,
273
+ "GLY": 0.9354294798864718,
274
+ "ASP": 0.949295594104861,
275
+ "PRO": 0.9297950046819367,
276
+ "THR": 0.9102410351189406,
277
+ "SER": 0.9402086719414711,
278
+ "LYS": 0.923599424544095,
279
+ "GLN": 0.9231190053977474,
280
+ "ALA": 0.9039998737999444,
281
+ "LEU": 0.9025347091711551,
282
+ "ARG": 0.9395635935479081,
283
+ "MET": 0.9000215831009349,
284
+ "ASN": 0.9278728695942606,
285
+ "ILE": 0.9511393226893682,
286
+ "PHE": 0.9207020993358218
287
  },
288
  "rmsd_sidechain_dihedrals": {
289
+ "TYR": 0.00560333263344087,
290
+ "GLU": 0.0005338123720427315,
291
+ "TRP": 0.0057595455482161205,
292
+ "ASP": 0.00566403757919251,
293
+ "PRO": 0.07189513401113247,
294
+ "THR": 0.06308479415743662,
295
+ "SER": 0.06478255522527712,
296
+ "LYS": 5.918504221943136e-05,
297
+ "GLN": 0.0004925592000522615,
298
+ "LEU": 0.005631817828450311,
299
+ "ARG": 7.852368561646201e-05,
300
+ "MET": 0.0006222683718963288,
301
+ "ASN": 0.006519319772793691,
302
+ "ILE": 0.005934554314457202,
303
+ "PHE": 0.0033676732145035125
304
  },
305
  "hellinger_distance_sidechain_dihedrals": {
306
+ "TYR": 0.9750900240521436,
307
+ "GLU": 0.9992464747988479,
308
+ "TRP": 0.9885887483251231,
309
+ "ASP": 0.9720010813398288,
310
+ "PRO": 0.782457911295765,
311
+ "THR": 0.7378812067661351,
312
+ "SER": 0.8680588314667443,
313
+ "LYS": 0.9989569785909302,
314
+ "GLN": 0.9969013834080778,
315
+ "LEU": 0.9782747095325162,
316
+ "ARG": 1.0,
317
+ "MET": 1.0,
318
+ "ASN": 1.0,
319
  "ILE": 1.0,
320
+ "PHE": 0.9744960066075483
321
  },
322
  "outliers_ratio_backbone_dihedrals": {
323
+ "TYR": 0.0,
324
  "GLU": 0.0,
 
 
325
  "TRP": 0.0,
326
+ "GLY": 0.032051282051282055,
327
+ "ASP": 0.012820512820512822,
328
+ "PRO": 0.1826923076923077,
329
+ "THR": 0.0,
330
+ "SER": 0.2403846153846154,
331
  "LYS": 0.0,
332
+ "GLN": 0.0,
333
+ "ALA": 0.004807692307692308,
334
+ "LEU": 0.004807692307692308,
335
+ "ARG": 0.0,
336
+ "MET": 0.0,
337
+ "ASN": 0.038461538461538464,
338
+ "ILE": 0.11538461538461539,
339
+ "PHE": 0.2403846153846154
340
  },
341
  "outliers_ratio_sidechain_dihedrals": {
342
+ "TYR": 0.09615384615384616,
343
+ "GLU": 0.9423076923076923,
 
344
  "TRP": 0.0,
345
+ "ASP": 0.6538461538461539,
346
+ "PRO": 0.0,
347
+ "THR": 0.0,
348
+ "SER": 0.0,
349
+ "LYS": 0.09615384615384616,
350
+ "GLN": 0.02564102564102564,
351
+ "LEU": 0.0625,
352
+ "ARG": 0.11538461538461539,
353
+ "MET": 0.11538461538461539,
354
+ "ASN": 0.0,
355
+ "ILE": 0.038461538461538464,
356
+ "PHE": 0.5192307692307693
357
  }
358
  }
MACE-MP_ext/score.json CHANGED
@@ -1,16 +1,21 @@
1
  {
2
- "reference_geometry_stability": 0.4808496480328062,
3
- "water_radial_distribution": 0.4508817629749878,
4
- "conformer_selection": 2.3564453399602432e-20,
5
- "reactivity": 0.0945999263142433,
6
- "tautomers": 0.009678332102023152,
7
- "noncovalent_interactions": 0.439070188529371,
8
- "ring_planarity": 0.8038155529258396,
9
- "folding_stability": 0.5298996710942319,
10
  "bond_length_distribution": 1.0,
11
- "dihedral_scan": 0.40335584006824243,
 
 
 
 
 
 
 
 
 
 
 
 
12
  "stability": 1.0,
13
- "sampling": 0.44858056100005733,
14
- "solvent_radial_distribution": 0.8293394908229534,
15
- "overall_score": 0.4992362287588274
 
16
  }
 
1
  {
 
 
 
 
 
 
 
 
2
  "bond_length_distribution": 1.0,
3
+ "conformer_selection": 0.6394322357617921,
4
+ "dihedral_scan": 0.4078969548993467,
5
+ "folding_stability": 1.0,
6
+ "inference_speed": 0.037014287481176786,
7
+ "noncovalent_interactions": 0.193647789021957,
8
+ "nudged_elastic_band": 0.29,
9
+ "nve_energy_conservation": 1.0,
10
+ "reactivity": 0.14605534159264166,
11
+ "reference_geometry_stability": 1.0,
12
+ "ring_planarity": 0.8951142910702715,
13
+ "sampling": 0.6199215793720452,
14
+ "solvent_density": 0.5853914099269086,
15
+ "solvent_radial_distribution": 0.9015943705139919,
16
  "stability": 1.0,
17
+ "tautomers": 0.011155839707037462,
18
+ "water_density": 0.7341364409481128,
19
+ "water_radial_distribution": 0.46401037096676506,
20
+ "overall_score": 0.6069650506256693
21
  }
MACE-MP_ext/solvent_density/result.json ADDED
@@ -0,0 +1,3045 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.5853914099269086,
4
+ "structure_names": [
5
+ "CCl4",
6
+ "methanol",
7
+ "acetonitrile"
8
+ ],
9
+ "structures": [
10
+ {
11
+ "structure_name": "CCl4",
12
+ "densities": [
13
+ 1.5726563930511475,
14
+ 1.4818469285964966,
15
+ 1.4179837703704834,
16
+ 1.3728060722351074,
17
+ 1.3126856088638306,
18
+ 1.2434532642364502,
19
+ 1.2143298387527466,
20
+ 1.1702876091003418,
21
+ 1.1365104913711548,
22
+ 1.0808131694793701,
23
+ 1.0297136306762695,
24
+ 0.9874565005302429,
25
+ 0.9634870886802673,
26
+ 0.942986249923706,
27
+ 0.927840530872345,
28
+ 0.9289854764938354,
29
+ 0.8906722664833069,
30
+ 0.8699817061424255,
31
+ 0.8867605328559875,
32
+ 0.8228548765182495,
33
+ 0.8050575256347656,
34
+ 0.779753565788269,
35
+ 0.780939519405365,
36
+ 0.7633916735649109,
37
+ 0.751983642578125,
38
+ 0.7359275817871094,
39
+ 0.7284069657325745,
40
+ 0.7182309627532959,
41
+ 0.7450799345970154,
42
+ 0.7313709259033203,
43
+ 0.7174911499023438,
44
+ 0.7426097989082336,
45
+ 0.7176479697227478,
46
+ 0.7075518369674683,
47
+ 0.7334712743759155,
48
+ 0.7090103030204773,
49
+ 0.6678006649017334,
50
+ 0.6260335445404053,
51
+ 0.6304352283477783,
52
+ 0.6223209500312805,
53
+ 0.6403995156288147,
54
+ 0.6818472743034363,
55
+ 0.6552677154541016,
56
+ 0.6475875377655029,
57
+ 0.6174665093421936,
58
+ 0.6224719285964966,
59
+ 0.5623310208320618,
60
+ 0.599275529384613,
61
+ 0.5853790640830994,
62
+ 0.540967583656311,
63
+ 0.5547621846199036,
64
+ 0.5781826376914978,
65
+ 0.546714723110199,
66
+ 0.5250584483146667,
67
+ 0.5178099274635315,
68
+ 0.5260365009307861,
69
+ 0.5284993648529053,
70
+ 0.5284759402275085,
71
+ 0.504266083240509,
72
+ 0.4797268807888031,
73
+ 0.48102885484695435,
74
+ 0.46855685114860535,
75
+ 0.486026406288147,
76
+ 0.458962619304657,
77
+ 0.4240169823169708,
78
+ 0.40799081325531006,
79
+ 0.37350186705589294,
80
+ 0.37521305680274963,
81
+ 0.3616871237754822,
82
+ 0.2980501353740692,
83
+ 0.2556503117084503,
84
+ 0.2882387638092041,
85
+ 0.28778597712516785,
86
+ 0.27856847643852234,
87
+ 0.2586275637149811,
88
+ 0.22997456789016724,
89
+ 0.2040533423423767,
90
+ 0.17769742012023926,
91
+ 0.17548030614852905,
92
+ 0.16738449037075043,
93
+ 0.1344965398311615,
94
+ 0.12706659734249115,
95
+ 0.11469346284866333,
96
+ 0.09361930191516876,
97
+ 0.07942777872085571,
98
+ 0.059283703565597534,
99
+ 0.047845374792814255,
100
+ 0.04089660942554474,
101
+ 0.0368584543466568,
102
+ 0.033239006996154785,
103
+ 0.03044324368238449,
104
+ 0.026175254955887794,
105
+ 0.02335675060749054,
106
+ 0.020849712193012238,
107
+ 0.019789550453424454,
108
+ 0.01915537565946579,
109
+ 0.017070258036255836,
110
+ 0.015765858814120293,
111
+ 0.015027148649096489,
112
+ 0.014028692618012428,
113
+ 0.011918356642127037,
114
+ 0.01207981538027525,
115
+ 0.010809768922626972,
116
+ 0.008995181880891323,
117
+ 0.008214643225073814,
118
+ 0.0078024971298873425,
119
+ 0.006458625663071871,
120
+ 0.0073893992230296135,
121
+ 0.006313865538686514,
122
+ 0.005901950877159834,
123
+ 0.006114115007221699,
124
+ 0.00567699084058404,
125
+ 0.0056682308204472065,
126
+ 0.006908273324370384,
127
+ 0.006291068159043789,
128
+ 0.00687301205471158,
129
+ 0.006917143240571022,
130
+ 0.00590843241661787,
131
+ 0.005491814576089382,
132
+ 0.006688642781227827,
133
+ 0.0073354956693947315,
134
+ 0.006136929616332054,
135
+ 0.006486006546765566,
136
+ 0.006261345464736223,
137
+ 0.008324147202074528,
138
+ 0.005857034120708704,
139
+ 0.005727880168706179,
140
+ 0.00613636989146471,
141
+ 0.006188135594129562,
142
+ 0.006228578742593527,
143
+ 0.0062337047420442104,
144
+ 0.00676332414150238,
145
+ 0.006375508848577738,
146
+ 0.006225534249097109,
147
+ 0.007341799326241016,
148
+ 0.006342520471662283,
149
+ 0.005844227038323879,
150
+ 0.006037052255123854,
151
+ 0.00580601068213582,
152
+ 0.006246035452932119,
153
+ 0.006022320594638586,
154
+ 0.006874299608170986,
155
+ 0.005846244748681784,
156
+ 0.005611335393041372,
157
+ 0.005708074662834406,
158
+ 0.0062522427178919315,
159
+ 0.006143402773886919,
160
+ 0.007233687210828066,
161
+ 0.006485156714916229,
162
+ 0.007274361792951822,
163
+ 0.005798781756311655,
164
+ 0.006036828737705946,
165
+ 0.0060449279844760895,
166
+ 0.005679516587406397,
167
+ 0.006493664346635342,
168
+ 0.006004038732498884,
169
+ 0.005870967637747526,
170
+ 0.007071460131555796,
171
+ 0.006621087435632944,
172
+ 0.006327772047370672,
173
+ 0.006271896883845329,
174
+ 0.005372959189116955,
175
+ 0.007321834564208984,
176
+ 0.006499912589788437,
177
+ 0.005848346743732691,
178
+ 0.008218836039304733,
179
+ 0.00618057930842042,
180
+ 0.005994731094688177,
181
+ 0.0066803134977817535,
182
+ 0.007720642723143101,
183
+ 0.006229061633348465,
184
+ 0.007353219669312239,
185
+ 0.0065072523429989815,
186
+ 0.007654021959751844,
187
+ 0.007780889980494976,
188
+ 0.006679172161966562,
189
+ 0.00678995531052351,
190
+ 0.0050195250660181046,
191
+ 0.005687869153916836,
192
+ 0.0062842476181685925,
193
+ 0.005659961607307196,
194
+ 0.006829374935477972,
195
+ 0.006272587459534407,
196
+ 0.005592095199972391,
197
+ 0.006852996535599232,
198
+ 0.006644587032496929,
199
+ 0.005533843766897917,
200
+ 0.006781714502722025,
201
+ 0.00624246196821332,
202
+ 0.007376525551080704,
203
+ 0.006570974364876747,
204
+ 0.006422786973416805,
205
+ 0.006637288257479668,
206
+ 0.005997536238282919,
207
+ 0.006855326239019632,
208
+ 0.0074719591066241264,
209
+ 0.0067400555126369,
210
+ 0.0062281242571771145,
211
+ 0.006199513096362352,
212
+ 0.006616363301873207,
213
+ 0.006303078960627317,
214
+ 0.007493324112147093,
215
+ 0.006022902205586433,
216
+ 0.006269784178584814,
217
+ 0.00599922239780426,
218
+ 0.006485580466687679,
219
+ 0.007228427100926638,
220
+ 0.006206922233104706,
221
+ 0.006298060063272715,
222
+ 0.006337781436741352,
223
+ 0.00584418373182416,
224
+ 0.006962393410503864,
225
+ 0.006923773791640997,
226
+ 0.0060034762136638165,
227
+ 0.007425602991133928,
228
+ 0.006410840433090925,
229
+ 0.006618553306907415,
230
+ 0.005633205641061068,
231
+ 0.006602611858397722,
232
+ 0.005767906550318003,
233
+ 0.00652919989079237,
234
+ 0.006759097333997488,
235
+ 0.00582877267152071,
236
+ 0.007790798787027597,
237
+ 0.00731627456843853,
238
+ 0.006341747473925352,
239
+ 0.006466028280556202,
240
+ 0.005841122940182686,
241
+ 0.005731033626943827,
242
+ 0.006568819284439087,
243
+ 0.005269358400255442,
244
+ 0.006440055090934038,
245
+ 0.005712312646210194,
246
+ 0.006243606097996235,
247
+ 0.0054145874455571175,
248
+ 0.005801154300570488,
249
+ 0.006217077374458313,
250
+ 0.006433725822716951,
251
+ 0.006553534884005785,
252
+ 0.005704566836357117,
253
+ 0.0058214361779391766,
254
+ 0.006455136928707361,
255
+ 0.006092455703765154,
256
+ 0.00651204539462924,
257
+ 0.0067577059380710125,
258
+ 0.0061107417568564415,
259
+ 0.006456921808421612,
260
+ 0.006127836648374796,
261
+ 0.005187145434319973,
262
+ 0.006890813820064068,
263
+ 0.0074907755479216576,
264
+ 0.006805060431361198,
265
+ 0.0067589315585792065,
266
+ 0.006500528194010258,
267
+ 0.007594785653054714,
268
+ 0.007180151995271444,
269
+ 0.006803384516388178,
270
+ 0.005293517839163542,
271
+ 0.007032298948615789,
272
+ 0.007646562997251749,
273
+ 0.005409070756286383,
274
+ 0.0066995928063988686,
275
+ 0.00607417244464159,
276
+ 0.006886271759867668,
277
+ 0.006397849414497614,
278
+ 0.006272920873016119,
279
+ 0.0067430706694722176,
280
+ 0.006874217186123133,
281
+ 0.007645302452147007,
282
+ 0.007757672108709812,
283
+ 0.00651351036503911,
284
+ 0.006206633988767862,
285
+ 0.006497484166175127,
286
+ 0.005374315194785595,
287
+ 0.005963325034826994,
288
+ 0.006818985566496849,
289
+ 0.005943728145211935,
290
+ 0.0067924619652330875,
291
+ 0.005768088158220053,
292
+ 0.006684480234980583,
293
+ 0.005956652108579874,
294
+ 0.005703327711671591,
295
+ 0.0058248331770300865,
296
+ 0.00699953269213438,
297
+ 0.007160033565014601,
298
+ 0.006530787795782089,
299
+ 0.006791098043322563,
300
+ 0.00657414086163044,
301
+ 0.0058583421632647514,
302
+ 0.006473825313150883,
303
+ 0.006801957730203867,
304
+ 0.006458252668380737,
305
+ 0.006306384224444628,
306
+ 0.00800982303917408,
307
+ 0.006375879514962435,
308
+ 0.007859180681407452,
309
+ 0.006250929553061724,
310
+ 0.005960854701697826,
311
+ 0.006278524175286293,
312
+ 0.005976254586130381,
313
+ 0.005151106044650078,
314
+ 0.0062809898518025875,
315
+ 0.006146145518869162,
316
+ 0.006102202460169792,
317
+ 0.006468113046139479,
318
+ 0.006266170181334019,
319
+ 0.005602579563856125,
320
+ 0.006990776862949133,
321
+ 0.005846535786986351,
322
+ 0.005677187815308571,
323
+ 0.006019456312060356,
324
+ 0.005602758843451738,
325
+ 0.006021205801516771,
326
+ 0.005850600078701973,
327
+ 0.006310602650046349,
328
+ 0.007771313656121492,
329
+ 0.0062502003274858,
330
+ 0.007308671250939369,
331
+ 0.0065684630535542965,
332
+ 0.0073769488371908665,
333
+ 0.006467469036579132,
334
+ 0.0057601649314165115,
335
+ 0.0064351786859333515,
336
+ 0.006348361261188984,
337
+ 0.0062200045213103294,
338
+ 0.005879169795662165,
339
+ 0.006969451904296875,
340
+ 0.006102045066654682,
341
+ 0.0067381770350039005,
342
+ 0.00578816095367074,
343
+ 0.006185365840792656,
344
+ 0.00613984651863575,
345
+ 0.006756912916898727,
346
+ 0.00740774953737855,
347
+ 0.006003587506711483,
348
+ 0.006489370483905077,
349
+ 0.0063328673131763935,
350
+ 0.00702797481790185,
351
+ 0.0054788063280284405,
352
+ 0.005968781188130379,
353
+ 0.006758156698197126,
354
+ 0.005914561450481415,
355
+ 0.006858081091195345,
356
+ 0.006660430226475,
357
+ 0.0059866756200790405,
358
+ 0.00638220738619566,
359
+ 0.006303517613559961,
360
+ 0.006316308863461018,
361
+ 0.006128101609647274,
362
+ 0.006379927508533001,
363
+ 0.006840906571596861,
364
+ 0.006255702581256628,
365
+ 0.00642878795042634,
366
+ 0.006811696570366621,
367
+ 0.005898987874388695,
368
+ 0.006864428520202637,
369
+ 0.006943689659237862,
370
+ 0.0061107235960662365,
371
+ 0.006305372808128595,
372
+ 0.005955311004072428,
373
+ 0.006403796840459108,
374
+ 0.006745791994035244,
375
+ 0.006505577825009823,
376
+ 0.006051314994692802,
377
+ 0.007898036390542984,
378
+ 0.006645597983151674,
379
+ 0.006962735205888748,
380
+ 0.006777523085474968,
381
+ 0.007052894681692123,
382
+ 0.006337923463433981,
383
+ 0.005910947918891907,
384
+ 0.006476287730038166,
385
+ 0.005690096877515316,
386
+ 0.0056350515224039555,
387
+ 0.006755432579666376,
388
+ 0.006245293188840151,
389
+ 0.006625626236200333,
390
+ 0.006437548901885748,
391
+ 0.006566587835550308,
392
+ 0.005971922539174557,
393
+ 0.0061891768127679825,
394
+ 0.006789688020944595,
395
+ 0.006704097613692284,
396
+ 0.006488064769655466,
397
+ 0.005632381420582533,
398
+ 0.006663742009550333,
399
+ 0.006468809209764004,
400
+ 0.006754968781024218,
401
+ 0.006264389026910067,
402
+ 0.006634838413447142,
403
+ 0.008053767494857311,
404
+ 0.006619105581194162,
405
+ 0.006698072422295809,
406
+ 0.006062389351427555,
407
+ 0.0065344288013875484,
408
+ 0.006282446440309286,
409
+ 0.006408241111785173,
410
+ 0.005963210016489029,
411
+ 0.0071425349451601505,
412
+ 0.0076949335634708405,
413
+ 0.0066168662160634995,
414
+ 0.007020045071840286,
415
+ 0.0063562276773154736,
416
+ 0.007187484297901392,
417
+ 0.0071656424552202225,
418
+ 0.006259845569729805,
419
+ 0.005864427424967289,
420
+ 0.007576582953333855,
421
+ 0.00663974042981863,
422
+ 0.006832427345216274,
423
+ 0.005956892389804125,
424
+ 0.007060090079903603,
425
+ 0.007133484818041325,
426
+ 0.007193636614829302,
427
+ 0.006317556370049715,
428
+ 0.005923101212829351,
429
+ 0.007671246770769358,
430
+ 0.006000948138535023,
431
+ 0.007018098141998053,
432
+ 0.006249676458537579,
433
+ 0.006242753006517887,
434
+ 0.006567019037902355,
435
+ 0.00701854657381773,
436
+ 0.006037700921297073,
437
+ 0.00583553034812212,
438
+ 0.006164357531815767,
439
+ 0.006036309991031885,
440
+ 0.006496044807136059,
441
+ 0.0074140764772892,
442
+ 0.007413505110889673,
443
+ 0.0061248717829585075,
444
+ 0.0060372729785740376,
445
+ 0.006101893726736307,
446
+ 0.006700910162180662,
447
+ 0.006280852947384119,
448
+ 0.0073969559744000435,
449
+ 0.005291139706969261,
450
+ 0.007004093378782272,
451
+ 0.006240107584744692,
452
+ 0.006828963756561279,
453
+ 0.006063926964998245,
454
+ 0.005848250817507505,
455
+ 0.005533624440431595,
456
+ 0.0063452692702412605,
457
+ 0.005929410457611084,
458
+ 0.006630994379520416,
459
+ 0.006295907311141491,
460
+ 0.00638490729033947,
461
+ 0.00650247884914279,
462
+ 0.006204478908330202,
463
+ 0.0076058427803218365,
464
+ 0.0064929877407848835,
465
+ 0.006538747809827328,
466
+ 0.0063872989267110825,
467
+ 0.007673864718526602,
468
+ 0.0072677903808653355,
469
+ 0.007252359762787819,
470
+ 0.00662545021623373,
471
+ 0.006334380712360144,
472
+ 0.0058722286485135555,
473
+ 0.006191145163029432,
474
+ 0.006533761974424124,
475
+ 0.006397672928869724,
476
+ 0.006675350479781628,
477
+ 0.006846788339316845,
478
+ 0.006517518777400255,
479
+ 0.006016319617629051,
480
+ 0.006499717012047768,
481
+ 0.006720976438373327,
482
+ 0.006814786698669195,
483
+ 0.006778095383197069,
484
+ 0.006645764224231243,
485
+ 0.006445351988077164,
486
+ 0.005960780195891857,
487
+ 0.0061788237653672695,
488
+ 0.006881219334900379,
489
+ 0.006023205816745758,
490
+ 0.006345119792968035,
491
+ 0.006328250281512737,
492
+ 0.006232104264199734,
493
+ 0.006308137904852629,
494
+ 0.006140272133052349,
495
+ 0.0071940296329557896,
496
+ 0.007584996987134218,
497
+ 0.007020966615527868,
498
+ 0.006331115961074829,
499
+ 0.006380708422511816,
500
+ 0.006841701455414295,
501
+ 0.006406611762940884,
502
+ 0.006706016603857279,
503
+ 0.006735372357070446,
504
+ 0.006142682861536741,
505
+ 0.0062406943179667,
506
+ 0.006354758981615305,
507
+ 0.005614029709249735,
508
+ 0.006946862675249577,
509
+ 0.006783841643482447,
510
+ 0.006961009465157986,
511
+ 0.005801763851195574,
512
+ 0.007082643918693066,
513
+ 0.006069676019251347,
514
+ 0.007269454654306173,
515
+ 0.006745890714228153,
516
+ 0.005852137226611376,
517
+ 0.006241216324269772,
518
+ 0.006919315550476313,
519
+ 0.006795022636651993,
520
+ 0.006159456446766853,
521
+ 0.006273615173995495,
522
+ 0.006116917822510004,
523
+ 0.006393972784280777,
524
+ 0.006656371057033539,
525
+ 0.006156176328659058,
526
+ 0.005608666222542524,
527
+ 0.0067495619878172874,
528
+ 0.0070365727879107,
529
+ 0.006743648089468479,
530
+ 0.006139717064797878,
531
+ 0.006424042861908674,
532
+ 0.006011152174323797,
533
+ 0.00532894441857934,
534
+ 0.006865750066936016,
535
+ 0.0069749304093420506,
536
+ 0.0063912952318787575,
537
+ 0.0062590050511062145,
538
+ 0.005664786323904991,
539
+ 0.006363216321915388,
540
+ 0.0069023314863443375,
541
+ 0.006205336190760136,
542
+ 0.006589656230062246,
543
+ 0.0064978403970599174,
544
+ 0.0063563063740730286,
545
+ 0.007099982816725969,
546
+ 0.0074868518859148026,
547
+ 0.0071148499846458435,
548
+ 0.006527412217110395,
549
+ 0.00602381769567728,
550
+ 0.006536900531500578,
551
+ 0.007822810672223568,
552
+ 0.0078040314838290215,
553
+ 0.006702697370201349,
554
+ 0.006495136767625809,
555
+ 0.006664399988949299,
556
+ 0.006283157505095005,
557
+ 0.005259809084236622,
558
+ 0.005340478383004665,
559
+ 0.006785268895328045,
560
+ 0.006373205687850714,
561
+ 0.006030144635587931,
562
+ 0.005699504632502794,
563
+ 0.005962317809462547,
564
+ 0.005180188920348883,
565
+ 0.005967792589217424,
566
+ 0.006000183522701263,
567
+ 0.0060655525885522366,
568
+ 0.006102138198912144,
569
+ 0.006231063511222601,
570
+ 0.006632627919316292,
571
+ 0.005943541880697012,
572
+ 0.006128438748419285,
573
+ 0.006508293561637402,
574
+ 0.0059093390591442585,
575
+ 0.005944995209574699,
576
+ 0.006687047891318798,
577
+ 0.006659804843366146,
578
+ 0.006710111629217863,
579
+ 0.005461147520691156,
580
+ 0.005462142173200846,
581
+ 0.005301508586853743,
582
+ 0.006088742986321449,
583
+ 0.00644646305590868,
584
+ 0.006807371973991394,
585
+ 0.006048485171049833,
586
+ 0.006506394129246473,
587
+ 0.006989371497184038,
588
+ 0.006599699147045612,
589
+ 0.0064735752530395985,
590
+ 0.005218468606472015,
591
+ 0.006441410630941391,
592
+ 0.006538172718137503,
593
+ 0.006532819475978613,
594
+ 0.006169292144477367,
595
+ 0.0066490210592746735,
596
+ 0.007050450425595045,
597
+ 0.005816998425871134,
598
+ 0.007209682371467352,
599
+ 0.006174441426992416,
600
+ 0.006316613871604204,
601
+ 0.005839397199451923,
602
+ 0.0063229878433048725,
603
+ 0.006069342140108347,
604
+ 0.0075207962654531,
605
+ 0.006598833482712507,
606
+ 0.005616746377199888,
607
+ 0.0052934433333575726,
608
+ 0.006236196495592594,
609
+ 0.005538557656109333,
610
+ 0.007516128476709127,
611
+ 0.005858616903424263,
612
+ 0.005601369310170412,
613
+ 0.007612509187310934,
614
+ 0.00672271940857172,
615
+ 0.006342344451695681,
616
+ 0.0058413236401975155,
617
+ 0.007970280013978481,
618
+ 0.005811058450490236,
619
+ 0.006042137276381254,
620
+ 0.007242516148835421,
621
+ 0.007132543250918388,
622
+ 0.0066671487875282764,
623
+ 0.006282831076532602,
624
+ 0.0070668775588274,
625
+ 0.006045863498002291,
626
+ 0.00670313835144043,
627
+ 0.007458460982888937,
628
+ 0.005788269452750683,
629
+ 0.006030674558132887,
630
+ 0.0064470949582755566,
631
+ 0.005876313894987106,
632
+ 0.007112494669854641,
633
+ 0.0057496870867908,
634
+ 0.0065930867567658424,
635
+ 0.006096990779042244,
636
+ 0.007317817769944668,
637
+ 0.006250052247196436,
638
+ 0.005667376331984997,
639
+ 0.006758039351552725,
640
+ 0.005926155485212803,
641
+ 0.006236282642930746,
642
+ 0.006649312097579241,
643
+ 0.006325500551611185,
644
+ 0.0068192873150110245,
645
+ 0.0059185572899878025,
646
+ 0.007320084609091282,
647
+ 0.006532772909849882,
648
+ 0.006503957323729992,
649
+ 0.006880154367536306,
650
+ 0.007105817552655935,
651
+ 0.0059722475707530975,
652
+ 0.006567050237208605,
653
+ 0.006590981036424637,
654
+ 0.006007081363350153,
655
+ 0.0072303591296076775,
656
+ 0.00705801323056221,
657
+ 0.006764654070138931,
658
+ 0.006150546949356794,
659
+ 0.006287927273660898,
660
+ 0.006313932128250599,
661
+ 0.006768617779016495,
662
+ 0.0066087027080357075,
663
+ 0.0065156142227351665,
664
+ 0.00589084904640913,
665
+ 0.006800325121730566,
666
+ 0.006681441329419613,
667
+ 0.006478948052972555,
668
+ 0.005659193266183138,
669
+ 0.006096111610531807,
670
+ 0.00637437729164958,
671
+ 0.006222497206181288,
672
+ 0.00637718103826046,
673
+ 0.006716184783726931,
674
+ 0.006260347086936235,
675
+ 0.006542576011270285,
676
+ 0.006671469192951918,
677
+ 0.007404036819934845,
678
+ 0.006296449340879917,
679
+ 0.007467702962458134,
680
+ 0.006169156637042761,
681
+ 0.007223466876894236,
682
+ 0.006729332730174065,
683
+ 0.006906367838382721,
684
+ 0.0071238079108297825,
685
+ 0.0060391197912395,
686
+ 0.006861154921352863,
687
+ 0.006586514413356781,
688
+ 0.00634999992325902,
689
+ 0.0065537369810044765,
690
+ 0.006689045578241348,
691
+ 0.005873273592442274,
692
+ 0.006105442531406879,
693
+ 0.006374270189553499,
694
+ 0.006428040564060211,
695
+ 0.005892659071832895,
696
+ 0.007677762303501368,
697
+ 0.006972102448344231,
698
+ 0.006390132009983063,
699
+ 0.0067406645976006985,
700
+ 0.0051990654319524765,
701
+ 0.007050168234854937,
702
+ 0.006148969754576683,
703
+ 0.00718278344720602,
704
+ 0.0063457367941737175,
705
+ 0.006174166686832905,
706
+ 0.0052217040210962296,
707
+ 0.00572435325011611,
708
+ 0.005017866380512714,
709
+ 0.006196470931172371,
710
+ 0.006378987338393927,
711
+ 0.006046269088983536,
712
+ 0.0071633667685091496,
713
+ 0.005920237395912409,
714
+ 0.0075544193387031555,
715
+ 0.005218800622969866,
716
+ 0.007403491996228695,
717
+ 0.005985703319311142,
718
+ 0.005525123793631792,
719
+ 0.006199424155056477,
720
+ 0.00695076072588563,
721
+ 0.006529142614454031,
722
+ 0.006882167886942625,
723
+ 0.006146904081106186,
724
+ 0.0068679628893733025,
725
+ 0.006788626313209534,
726
+ 0.006709495559334755,
727
+ 0.005832178518176079,
728
+ 0.006636058911681175,
729
+ 0.0058838683180511,
730
+ 0.007044289261102676,
731
+ 0.006978453602641821,
732
+ 0.006376650184392929,
733
+ 0.006715686526149511,
734
+ 0.00635238504037261,
735
+ 0.007018354255706072,
736
+ 0.007101723924279213,
737
+ 0.00667005218565464,
738
+ 0.007070021238178015,
739
+ 0.006348057650029659,
740
+ 0.006259039975702763,
741
+ 0.0070923794992268085,
742
+ 0.00703065562993288,
743
+ 0.006596957333385944,
744
+ 0.006816337816417217,
745
+ 0.006760257296264172,
746
+ 0.007288498338311911,
747
+ 0.006729638669639826,
748
+ 0.006847048178315163,
749
+ 0.006075865123420954,
750
+ 0.007156600710004568,
751
+ 0.007398607674986124,
752
+ 0.007602111902087927,
753
+ 0.007143863011151552,
754
+ 0.007144464645534754,
755
+ 0.0057417117059230804,
756
+ 0.00739413732662797,
757
+ 0.007114588748663664,
758
+ 0.007241181563585997,
759
+ 0.006313316524028778,
760
+ 0.0068208021111786366,
761
+ 0.0063111502677202225,
762
+ 0.006543647963553667,
763
+ 0.007254216820001602,
764
+ 0.007538174279034138,
765
+ 0.006331222597509623,
766
+ 0.005661048926413059,
767
+ 0.006432439666241407,
768
+ 0.0077012572437524796,
769
+ 0.006268434692174196,
770
+ 0.006533359177410603,
771
+ 0.005987938493490219,
772
+ 0.007036131341010332,
773
+ 0.0055275107733905315,
774
+ 0.006039564032107592,
775
+ 0.006342979148030281,
776
+ 0.006753509398549795,
777
+ 0.006646580528467894,
778
+ 0.006742960307747126,
779
+ 0.005946677643805742,
780
+ 0.006456850562244654,
781
+ 0.006826360709965229,
782
+ 0.007145016919821501,
783
+ 0.005642998497933149,
784
+ 0.006238746456801891,
785
+ 0.006914913188666105,
786
+ 0.005791100673377514,
787
+ 0.006862909533083439,
788
+ 0.007257184013724327,
789
+ 0.00667680986225605,
790
+ 0.0064489273354411125,
791
+ 0.007086118217557669,
792
+ 0.005909711588174105,
793
+ 0.006093931850045919,
794
+ 0.006451718043535948,
795
+ 0.006371519062668085,
796
+ 0.007047237362712622,
797
+ 0.006500652991235256,
798
+ 0.006313857156783342,
799
+ 0.006830528844147921,
800
+ 0.007066125515848398,
801
+ 0.006614443380385637,
802
+ 0.006360869854688644,
803
+ 0.00602620467543602,
804
+ 0.007310391403734684,
805
+ 0.006736208219081163,
806
+ 0.006544747855514288,
807
+ 0.0066885496489703655,
808
+ 0.0061448547057807446,
809
+ 0.005837658885866404,
810
+ 0.006948036141693592,
811
+ 0.007157410494983196,
812
+ 0.007853909395635128,
813
+ 0.006397131364792585,
814
+ 0.0060629695653915405,
815
+ 0.0068236105144023895,
816
+ 0.007568851578980684,
817
+ 0.007520640734583139,
818
+ 0.007322811987251043,
819
+ 0.005809225142002106,
820
+ 0.006165381986647844,
821
+ 0.006994849070906639,
822
+ 0.0059181139804422855,
823
+ 0.007490378804504871,
824
+ 0.006051980424672365,
825
+ 0.006255840416997671,
826
+ 0.005299680400639772,
827
+ 0.006884416099637747,
828
+ 0.006933354306966066,
829
+ 0.006472401320934296,
830
+ 0.006463780999183655,
831
+ 0.007933014072477818,
832
+ 0.0076165278442204,
833
+ 0.00604421179741621,
834
+ 0.006747927982360125,
835
+ 0.006402201019227505,
836
+ 0.0063519226387143135,
837
+ 0.006749666295945644,
838
+ 0.007417142391204834,
839
+ 0.007288432214409113,
840
+ 0.007241562008857727,
841
+ 0.005787183530628681,
842
+ 0.006550108548253775,
843
+ 0.005555748473852873,
844
+ 0.006599675863981247,
845
+ 0.007072586100548506,
846
+ 0.006370830349624157,
847
+ 0.006296820007264614,
848
+ 0.005645213183015585,
849
+ 0.006011565215885639,
850
+ 0.005562981124967337,
851
+ 0.006076511461287737,
852
+ 0.007033081259578466,
853
+ 0.00617623096331954,
854
+ 0.006966563872992992,
855
+ 0.006035748869180679,
856
+ 0.006895596161484718,
857
+ 0.006151446141302586,
858
+ 0.006484523415565491,
859
+ 0.006128933746367693,
860
+ 0.0059579466469585896,
861
+ 0.005951445549726486,
862
+ 0.0056737554259598255,
863
+ 0.006217804737389088,
864
+ 0.005990713369101286,
865
+ 0.007208416238427162,
866
+ 0.006104252766817808,
867
+ 0.0070952801033854485,
868
+ 0.006824512034654617,
869
+ 0.007094746455550194,
870
+ 0.006810660474002361,
871
+ 0.006932480726391077,
872
+ 0.006644824519753456,
873
+ 0.005806313827633858,
874
+ 0.006019406020641327,
875
+ 0.006121025886386633,
876
+ 0.005992366932332516,
877
+ 0.006045247428119183,
878
+ 0.006033118814229965,
879
+ 0.006245480850338936,
880
+ 0.0054834624752402306,
881
+ 0.005678440909832716,
882
+ 0.006554602645337582,
883
+ 0.007582460064440966,
884
+ 0.006747300270944834,
885
+ 0.0062840888276696205,
886
+ 0.006357358768582344,
887
+ 0.005880831740796566,
888
+ 0.0069805532693862915,
889
+ 0.00686806533485651,
890
+ 0.006912877317517996,
891
+ 0.007249500136822462,
892
+ 0.007178121712058783,
893
+ 0.007396640256047249,
894
+ 0.0073420340195298195,
895
+ 0.006788987200707197,
896
+ 0.00616898387670517,
897
+ 0.005839048884809017,
898
+ 0.005907649639993906,
899
+ 0.005279280710965395,
900
+ 0.006979536730796099,
901
+ 0.0059967003762722015,
902
+ 0.007950112223625183,
903
+ 0.007655976805835962,
904
+ 0.0072772610001266,
905
+ 0.007701434660702944,
906
+ 0.006918992381542921,
907
+ 0.007004057057201862,
908
+ 0.005342922173440456,
909
+ 0.00600150553509593,
910
+ 0.006180805619806051,
911
+ 0.006983592174947262,
912
+ 0.006440896540880203,
913
+ 0.005841092672199011,
914
+ 0.006824626587331295,
915
+ 0.005633767228573561,
916
+ 0.005585509352385998,
917
+ 0.005976906046271324,
918
+ 0.006191661581397057,
919
+ 0.006659813225269318,
920
+ 0.006812356878072023,
921
+ 0.0057779657654464245,
922
+ 0.0064817811362445354,
923
+ 0.006966646760702133,
924
+ 0.005861552897840738,
925
+ 0.005760328844189644,
926
+ 0.0068076676689088345,
927
+ 0.005578852258622646,
928
+ 0.005838111508637667,
929
+ 0.006375109776854515,
930
+ 0.006071398966014385,
931
+ 0.005933478940278292,
932
+ 0.006674220785498619,
933
+ 0.005862838588654995,
934
+ 0.006228850223124027,
935
+ 0.006075609941035509,
936
+ 0.005892728455364704,
937
+ 0.0058678570203483105,
938
+ 0.0054195900447666645,
939
+ 0.006183468736708164,
940
+ 0.005910852458328009,
941
+ 0.006503608543425798,
942
+ 0.005819541867822409,
943
+ 0.005729823838919401,
944
+ 0.006023569032549858,
945
+ 0.0066488366574049,
946
+ 0.007050296291708946,
947
+ 0.006451790686696768,
948
+ 0.00619078753516078,
949
+ 0.005515742115676403,
950
+ 0.006684045307338238,
951
+ 0.006185282487422228,
952
+ 0.005539760924875736,
953
+ 0.005615846253931522,
954
+ 0.00657042209059,
955
+ 0.0065706949681043625,
956
+ 0.006337814964354038,
957
+ 0.006500565446913242,
958
+ 0.006453181151300669,
959
+ 0.006481490097939968,
960
+ 0.006195411551743746,
961
+ 0.006530421786010265,
962
+ 0.006347810383886099,
963
+ 0.006277345586568117,
964
+ 0.006526703480631113,
965
+ 0.005811097100377083,
966
+ 0.006488950457423925,
967
+ 0.0064261131919920444,
968
+ 0.0060830372385680676,
969
+ 0.0060777259059250355,
970
+ 0.006929841823875904,
971
+ 0.005681220442056656,
972
+ 0.00610165111720562,
973
+ 0.006898520980030298,
974
+ 0.0055859326384961605,
975
+ 0.006489732768386602,
976
+ 0.0062700724229216576,
977
+ 0.006056957878172398,
978
+ 0.005272209644317627,
979
+ 0.0055171349085867405,
980
+ 0.006545024923980236,
981
+ 0.006845674477517605,
982
+ 0.006814615335315466,
983
+ 0.006032152101397514,
984
+ 0.006152851972728968,
985
+ 0.00645048450678587,
986
+ 0.0061787208542227745,
987
+ 0.0074815754778683186,
988
+ 0.006232673302292824,
989
+ 0.005914432927966118,
990
+ 0.00641616340726614,
991
+ 0.0058733210898935795,
992
+ 0.0063672978430986404,
993
+ 0.006543377414345741,
994
+ 0.006054978352040052,
995
+ 0.005818194709718227,
996
+ 0.006295741070061922,
997
+ 0.005716649815440178,
998
+ 0.006590103730559349,
999
+ 0.006610197480767965,
1000
+ 0.0062901838682591915,
1001
+ 0.006700492929667234,
1002
+ 0.007405561860650778,
1003
+ 0.006024693604558706,
1004
+ 0.0072051226161420345,
1005
+ 0.007100151386111975,
1006
+ 0.006027051247656345,
1007
+ 0.006289987824857235,
1008
+ 0.0059571280144155025,
1009
+ 0.005693421233445406,
1010
+ 0.00712292455136776,
1011
+ 0.006271113641560078,
1012
+ 0.005248952191323042,
1013
+ 0.005082087591290474
1014
+ ],
1015
+ "average_density": 0.006452666595578194,
1016
+ "density_deviation": 1.587547333404422,
1017
+ "reference_density": 1.594,
1018
+ "failed": false,
1019
+ "score": 0.007598841214658354
1020
+ },
1021
+ {
1022
+ "structure_name": "methanol",
1023
+ "densities": [
1024
+ 0.7042711973190308,
1025
+ 0.7115420699119568,
1026
+ 0.7240967750549316,
1027
+ 0.7279485464096069,
1028
+ 0.7194440364837646,
1029
+ 0.7250320911407471,
1030
+ 0.731464147567749,
1031
+ 0.728498637676239,
1032
+ 0.7348059415817261,
1033
+ 0.7304345369338989,
1034
+ 0.7260643839836121,
1035
+ 0.7282702922821045,
1036
+ 0.7316502332687378,
1037
+ 0.733609139919281,
1038
+ 0.7224647402763367,
1039
+ 0.7308507561683655,
1040
+ 0.7341282367706299,
1041
+ 0.7318326830863953,
1042
+ 0.7394439578056335,
1043
+ 0.7249851226806641,
1044
+ 0.7266569137573242,
1045
+ 0.732616662979126,
1046
+ 0.7328211069107056,
1047
+ 0.719000518321991,
1048
+ 0.7255386114120483,
1049
+ 0.7233628034591675,
1050
+ 0.7309125065803528,
1051
+ 0.7258360385894775,
1052
+ 0.7323662638664246,
1053
+ 0.7302001118659973,
1054
+ 0.7238304018974304,
1055
+ 0.7305523157119751,
1056
+ 0.7256574630737305,
1057
+ 0.7283427715301514,
1058
+ 0.7357049584388733,
1059
+ 0.7325398325920105,
1060
+ 0.7305147647857666,
1061
+ 0.7164691090583801,
1062
+ 0.7292010188102722,
1063
+ 0.7345971465110779,
1064
+ 0.7380937933921814,
1065
+ 0.7318452596664429,
1066
+ 0.7286297678947449,
1067
+ 0.7305319309234619,
1068
+ 0.7254637479782104,
1069
+ 0.7344825863838196,
1070
+ 0.7166428565979004,
1071
+ 0.7295605540275574,
1072
+ 0.7290947437286377,
1073
+ 0.7198042273521423,
1074
+ 0.7312312722206116,
1075
+ 0.740210771560669,
1076
+ 0.7299888730049133,
1077
+ 0.7365378737449646,
1078
+ 0.7313951253890991,
1079
+ 0.7326065897941589,
1080
+ 0.7339547872543335,
1081
+ 0.7318274974822998,
1082
+ 0.7281482219696045,
1083
+ 0.7275621294975281,
1084
+ 0.7359415888786316,
1085
+ 0.7391728758811951,
1086
+ 0.7316771745681763,
1087
+ 0.7321032285690308,
1088
+ 0.7308260798454285,
1089
+ 0.7337642908096313,
1090
+ 0.7285234332084656,
1091
+ 0.7334049344062805,
1092
+ 0.739240825176239,
1093
+ 0.7339853048324585,
1094
+ 0.7288138270378113,
1095
+ 0.7273797392845154,
1096
+ 0.720015287399292,
1097
+ 0.7379624843597412,
1098
+ 0.7261704802513123,
1099
+ 0.7431755661964417,
1100
+ 0.7356939315795898,
1101
+ 0.7290528416633606,
1102
+ 0.7304990291595459,
1103
+ 0.7306921482086182,
1104
+ 0.7275489568710327,
1105
+ 0.731141984462738,
1106
+ 0.7368851900100708,
1107
+ 0.7218133807182312,
1108
+ 0.7210488319396973,
1109
+ 0.7259378433227539,
1110
+ 0.7305586338043213,
1111
+ 0.7330466508865356,
1112
+ 0.7255541086196899,
1113
+ 0.7259902358055115,
1114
+ 0.7318130135536194,
1115
+ 0.727862536907196,
1116
+ 0.7243493795394897,
1117
+ 0.7311868667602539,
1118
+ 0.7299530506134033,
1119
+ 0.7301929593086243,
1120
+ 0.727038562297821,
1121
+ 0.7327618598937988,
1122
+ 0.7302195429801941,
1123
+ 0.7398436069488525,
1124
+ 0.7244970202445984,
1125
+ 0.7374386787414551,
1126
+ 0.7341246008872986,
1127
+ 0.7300892472267151,
1128
+ 0.7270458340644836,
1129
+ 0.7254641652107239,
1130
+ 0.729058027267456,
1131
+ 0.7378983497619629,
1132
+ 0.7301890850067139,
1133
+ 0.7284187078475952,
1134
+ 0.7272318601608276,
1135
+ 0.7262669205665588,
1136
+ 0.7205982208251953,
1137
+ 0.7297304272651672,
1138
+ 0.7328122854232788,
1139
+ 0.7399352192878723,
1140
+ 0.7289981842041016,
1141
+ 0.7279075384140015,
1142
+ 0.729796290397644,
1143
+ 0.7320498824119568,
1144
+ 0.7366775870323181,
1145
+ 0.7286320924758911,
1146
+ 0.73686283826828,
1147
+ 0.738905668258667,
1148
+ 0.7342516183853149,
1149
+ 0.7352392077445984,
1150
+ 0.7235905528068542,
1151
+ 0.7316890358924866,
1152
+ 0.7332053780555725,
1153
+ 0.7324173450469971,
1154
+ 0.7286566495895386,
1155
+ 0.7381148338317871,
1156
+ 0.7339394092559814,
1157
+ 0.7351460456848145,
1158
+ 0.7217023372650146,
1159
+ 0.7253596186637878,
1160
+ 0.7301631569862366,
1161
+ 0.7269216775894165,
1162
+ 0.7349318265914917,
1163
+ 0.7272698879241943,
1164
+ 0.7340989708900452,
1165
+ 0.731910765171051,
1166
+ 0.731349766254425,
1167
+ 0.7347294688224792,
1168
+ 0.7334970831871033,
1169
+ 0.7348238825798035,
1170
+ 0.7343212366104126,
1171
+ 0.7362179160118103,
1172
+ 0.7292078137397766,
1173
+ 0.7377564311027527,
1174
+ 0.7412844896316528,
1175
+ 0.7418699264526367,
1176
+ 0.7394869923591614,
1177
+ 0.7326933145523071,
1178
+ 0.7345433831214905,
1179
+ 0.726816713809967,
1180
+ 0.7261134386062622,
1181
+ 0.7361084222793579,
1182
+ 0.7338069081306458,
1183
+ 0.7297568321228027,
1184
+ 0.7355373501777649,
1185
+ 0.7387366890907288,
1186
+ 0.7354354858398438,
1187
+ 0.7331876754760742,
1188
+ 0.7342393398284912,
1189
+ 0.7447494268417358,
1190
+ 0.73215252161026,
1191
+ 0.7298262119293213,
1192
+ 0.7286118865013123,
1193
+ 0.7450042366981506,
1194
+ 0.7239728569984436,
1195
+ 0.7355653643608093,
1196
+ 0.73158860206604,
1197
+ 0.7428016662597656,
1198
+ 0.7346418499946594,
1199
+ 0.7322803139686584,
1200
+ 0.7414184808731079,
1201
+ 0.722209095954895,
1202
+ 0.728859007358551,
1203
+ 0.7244902849197388,
1204
+ 0.7237666845321655,
1205
+ 0.7276530265808105,
1206
+ 0.7214050889015198,
1207
+ 0.7205415964126587,
1208
+ 0.7229077816009521,
1209
+ 0.737299382686615,
1210
+ 0.7276978492736816,
1211
+ 0.7310383319854736,
1212
+ 0.7319899797439575,
1213
+ 0.7354959845542908,
1214
+ 0.7419916987419128,
1215
+ 0.7382943630218506,
1216
+ 0.73746657371521,
1217
+ 0.7216673493385315,
1218
+ 0.7276566028594971,
1219
+ 0.7285088300704956,
1220
+ 0.7274376749992371,
1221
+ 0.723430871963501,
1222
+ 0.7300227880477905,
1223
+ 0.7277368903160095,
1224
+ 0.7322170734405518,
1225
+ 0.7316833734512329,
1226
+ 0.7295602560043335,
1227
+ 0.7255482077598572,
1228
+ 0.7305097579956055,
1229
+ 0.7349838018417358,
1230
+ 0.730167806148529,
1231
+ 0.7324106693267822,
1232
+ 0.7343050241470337,
1233
+ 0.7365832328796387,
1234
+ 0.73384690284729,
1235
+ 0.7349021434783936,
1236
+ 0.7321708798408508,
1237
+ 0.7247828841209412,
1238
+ 0.7288380265235901,
1239
+ 0.7394349575042725,
1240
+ 0.7306872606277466,
1241
+ 0.7284585237503052,
1242
+ 0.7264047265052795,
1243
+ 0.7248988747596741,
1244
+ 0.7342818379402161,
1245
+ 0.7354910373687744,
1246
+ 0.7373416423797607,
1247
+ 0.7356102466583252,
1248
+ 0.7387558221817017,
1249
+ 0.7260796427726746,
1250
+ 0.7322489023208618,
1251
+ 0.7342228293418884,
1252
+ 0.730860710144043,
1253
+ 0.728877604007721,
1254
+ 0.7234998941421509,
1255
+ 0.7347018122673035,
1256
+ 0.7369257211685181,
1257
+ 0.7268679738044739,
1258
+ 0.7255861759185791,
1259
+ 0.7290623188018799,
1260
+ 0.7365714311599731,
1261
+ 0.7364562749862671,
1262
+ 0.7384352087974548,
1263
+ 0.7278038859367371,
1264
+ 0.7317068576812744,
1265
+ 0.7367401719093323,
1266
+ 0.7346171736717224,
1267
+ 0.734716534614563,
1268
+ 0.740511417388916,
1269
+ 0.7278544902801514,
1270
+ 0.734656572341919,
1271
+ 0.7354074716567993,
1272
+ 0.7355384230613708,
1273
+ 0.7387016415596008,
1274
+ 0.7306295037269592,
1275
+ 0.7304689288139343,
1276
+ 0.7382630109786987,
1277
+ 0.7397200465202332,
1278
+ 0.7289442420005798,
1279
+ 0.7380663156509399,
1280
+ 0.7322239875793457,
1281
+ 0.7232117056846619,
1282
+ 0.7366824150085449,
1283
+ 0.7341340780258179,
1284
+ 0.723855197429657,
1285
+ 0.7278803586959839,
1286
+ 0.7353050708770752,
1287
+ 0.7330233454704285,
1288
+ 0.7275723814964294,
1289
+ 0.7355147004127502,
1290
+ 0.7195230722427368,
1291
+ 0.7287470102310181,
1292
+ 0.7306920289993286,
1293
+ 0.7313286662101746,
1294
+ 0.731225311756134,
1295
+ 0.7235386967658997,
1296
+ 0.7349305152893066,
1297
+ 0.7226747870445251,
1298
+ 0.7275288701057434,
1299
+ 0.7312296032905579,
1300
+ 0.7371993660926819,
1301
+ 0.7275381088256836,
1302
+ 0.7296137809753418,
1303
+ 0.740014374256134,
1304
+ 0.729139506816864,
1305
+ 0.7274222373962402,
1306
+ 0.7237575650215149,
1307
+ 0.7315196990966797,
1308
+ 0.7303858995437622,
1309
+ 0.7246788740158081,
1310
+ 0.7274797558784485,
1311
+ 0.7216888666152954,
1312
+ 0.7298582196235657,
1313
+ 0.7289456725120544,
1314
+ 0.7320597171783447,
1315
+ 0.7315765023231506,
1316
+ 0.7231444716453552,
1317
+ 0.7339935302734375,
1318
+ 0.7303460240364075,
1319
+ 0.7340124845504761,
1320
+ 0.7302417159080505,
1321
+ 0.7295056581497192,
1322
+ 0.7200970649719238,
1323
+ 0.7241776585578918,
1324
+ 0.7217298150062561,
1325
+ 0.7271595001220703,
1326
+ 0.7312783598899841,
1327
+ 0.7246159315109253,
1328
+ 0.727156400680542,
1329
+ 0.727514386177063,
1330
+ 0.7236318588256836,
1331
+ 0.7353309392929077,
1332
+ 0.7270355820655823,
1333
+ 0.7151280045509338,
1334
+ 0.7189313769340515,
1335
+ 0.7311939597129822,
1336
+ 0.7334372997283936,
1337
+ 0.7275170683860779,
1338
+ 0.7409313321113586,
1339
+ 0.7356491088867188,
1340
+ 0.7288986444473267,
1341
+ 0.7350353002548218,
1342
+ 0.7389609813690186,
1343
+ 0.7303217053413391,
1344
+ 0.7314337491989136,
1345
+ 0.7226196527481079,
1346
+ 0.731343686580658,
1347
+ 0.7248892784118652,
1348
+ 0.7285134196281433,
1349
+ 0.7311548590660095,
1350
+ 0.7344287037849426,
1351
+ 0.7381293177604675,
1352
+ 0.7327694296836853,
1353
+ 0.7298822402954102,
1354
+ 0.7362141013145447,
1355
+ 0.7277319431304932,
1356
+ 0.7223967909812927,
1357
+ 0.7243248820304871,
1358
+ 0.7284738421440125,
1359
+ 0.736089289188385,
1360
+ 0.7303130626678467,
1361
+ 0.733083188533783,
1362
+ 0.7272292971611023,
1363
+ 0.7304601073265076,
1364
+ 0.7381911277770996,
1365
+ 0.7221595048904419,
1366
+ 0.7298110127449036,
1367
+ 0.7379415035247803,
1368
+ 0.716372013092041,
1369
+ 0.7303831577301025,
1370
+ 0.724966824054718,
1371
+ 0.7276703715324402,
1372
+ 0.7299888730049133,
1373
+ 0.7350471019744873,
1374
+ 0.7229976058006287,
1375
+ 0.7264230251312256,
1376
+ 0.7222709655761719,
1377
+ 0.7361000180244446,
1378
+ 0.7291842699050903,
1379
+ 0.7297018766403198,
1380
+ 0.736230731010437,
1381
+ 0.7291374802589417,
1382
+ 0.7284345030784607,
1383
+ 0.7309488654136658,
1384
+ 0.7370667457580566,
1385
+ 0.7308530211448669,
1386
+ 0.7279443144798279,
1387
+ 0.729798436164856,
1388
+ 0.7334899306297302,
1389
+ 0.7288192510604858,
1390
+ 0.7299449443817139,
1391
+ 0.7286932468414307,
1392
+ 0.7376357913017273,
1393
+ 0.7423909306526184,
1394
+ 0.7307049036026001,
1395
+ 0.7281863689422607,
1396
+ 0.7251020073890686,
1397
+ 0.7238733768463135,
1398
+ 0.727828860282898,
1399
+ 0.73023521900177,
1400
+ 0.7379066944122314,
1401
+ 0.7267505526542664,
1402
+ 0.7397217750549316,
1403
+ 0.7329874038696289,
1404
+ 0.7312888503074646,
1405
+ 0.7380017638206482,
1406
+ 0.7288490533828735,
1407
+ 0.7225350141525269,
1408
+ 0.7239239811897278,
1409
+ 0.7226775884628296,
1410
+ 0.7292487025260925,
1411
+ 0.7325973510742188,
1412
+ 0.7302036881446838,
1413
+ 0.7339811325073242,
1414
+ 0.7404143214225769,
1415
+ 0.7320928573608398,
1416
+ 0.7334114909172058,
1417
+ 0.7279594540596008,
1418
+ 0.7260679006576538,
1419
+ 0.7306008338928223,
1420
+ 0.7229559421539307,
1421
+ 0.7263226509094238,
1422
+ 0.7358756065368652,
1423
+ 0.7310119271278381,
1424
+ 0.728029191493988,
1425
+ 0.7329849600791931,
1426
+ 0.7329816818237305,
1427
+ 0.7405568361282349,
1428
+ 0.7326082587242126,
1429
+ 0.7263988852500916,
1430
+ 0.7250794172286987,
1431
+ 0.7400280237197876,
1432
+ 0.7302610874176025,
1433
+ 0.7301482558250427,
1434
+ 0.7315407395362854,
1435
+ 0.731313943862915,
1436
+ 0.7325848340988159,
1437
+ 0.7354040145874023,
1438
+ 0.7385869026184082,
1439
+ 0.7388085722923279,
1440
+ 0.7380087375640869,
1441
+ 0.732863187789917,
1442
+ 0.7344236373901367,
1443
+ 0.7313982248306274,
1444
+ 0.7281490564346313,
1445
+ 0.7333957552909851,
1446
+ 0.7286513447761536,
1447
+ 0.7336002588272095,
1448
+ 0.7331748008728027,
1449
+ 0.7335672974586487,
1450
+ 0.7269229292869568,
1451
+ 0.7331857681274414,
1452
+ 0.736394464969635,
1453
+ 0.7367682456970215,
1454
+ 0.7301462292671204,
1455
+ 0.7330898642539978,
1456
+ 0.7314831614494324,
1457
+ 0.7330317497253418,
1458
+ 0.7317672967910767,
1459
+ 0.7366144061088562,
1460
+ 0.7223334908485413,
1461
+ 0.7286023497581482,
1462
+ 0.7233731746673584,
1463
+ 0.724400520324707,
1464
+ 0.7259665131568909,
1465
+ 0.7327890992164612,
1466
+ 0.7328720092773438,
1467
+ 0.7296996116638184,
1468
+ 0.7298389673233032,
1469
+ 0.7251203060150146,
1470
+ 0.7329863905906677,
1471
+ 0.7293189167976379,
1472
+ 0.724660336971283,
1473
+ 0.7236224412918091,
1474
+ 0.7288021445274353,
1475
+ 0.7369888424873352,
1476
+ 0.7279674410820007,
1477
+ 0.7205464243888855,
1478
+ 0.7342565059661865,
1479
+ 0.7282893657684326,
1480
+ 0.7270174622535706,
1481
+ 0.7225586175918579,
1482
+ 0.727641224861145,
1483
+ 0.7290502190589905,
1484
+ 0.7272836565971375,
1485
+ 0.7316887974739075,
1486
+ 0.7234727740287781,
1487
+ 0.7340049147605896,
1488
+ 0.7410591244697571,
1489
+ 0.7339349389076233,
1490
+ 0.7256224155426025,
1491
+ 0.7352635860443115,
1492
+ 0.7369599938392639,
1493
+ 0.7307912111282349,
1494
+ 0.7272696495056152,
1495
+ 0.7323756217956543,
1496
+ 0.7304670810699463,
1497
+ 0.7326518893241882,
1498
+ 0.7292080521583557,
1499
+ 0.7302343845367432,
1500
+ 0.7347500920295715,
1501
+ 0.7342334985733032,
1502
+ 0.7328080534934998,
1503
+ 0.7244387269020081,
1504
+ 0.7342629432678223,
1505
+ 0.730177104473114,
1506
+ 0.7375168204307556,
1507
+ 0.7391717433929443,
1508
+ 0.7393561005592346,
1509
+ 0.73432457447052,
1510
+ 0.7280596494674683,
1511
+ 0.7326934933662415,
1512
+ 0.7319995164871216,
1513
+ 0.7351533770561218,
1514
+ 0.7291197776794434,
1515
+ 0.7269442677497864,
1516
+ 0.7387681603431702,
1517
+ 0.7291962504386902,
1518
+ 0.7250335812568665,
1519
+ 0.7393187284469604,
1520
+ 0.7296092510223389,
1521
+ 0.7331392765045166,
1522
+ 0.7193294167518616,
1523
+ 0.7298691272735596,
1524
+ 0.7302196621894836,
1525
+ 0.7312934398651123,
1526
+ 0.7259714603424072,
1527
+ 0.7244836688041687,
1528
+ 0.7231753468513489,
1529
+ 0.7318906784057617,
1530
+ 0.728245198726654,
1531
+ 0.7238070368766785,
1532
+ 0.7313969731330872,
1533
+ 0.7224676012992859,
1534
+ 0.7306193709373474,
1535
+ 0.7312000393867493,
1536
+ 0.7381258606910706,
1537
+ 0.7342167496681213,
1538
+ 0.7367450594902039,
1539
+ 0.7291005849838257,
1540
+ 0.7289995551109314,
1541
+ 0.7175394296646118,
1542
+ 0.7293214201927185,
1543
+ 0.735675036907196,
1544
+ 0.7295514345169067,
1545
+ 0.7305572032928467,
1546
+ 0.7415903210639954,
1547
+ 0.7282515168190002,
1548
+ 0.7343853116035461,
1549
+ 0.7274186611175537,
1550
+ 0.7332067489624023,
1551
+ 0.7294081449508667,
1552
+ 0.7283434867858887,
1553
+ 0.7257605195045471,
1554
+ 0.724535346031189,
1555
+ 0.7251191735267639,
1556
+ 0.7264529466629028,
1557
+ 0.725869357585907,
1558
+ 0.7314841151237488,
1559
+ 0.7312678098678589,
1560
+ 0.7276731133460999,
1561
+ 0.7375812530517578,
1562
+ 0.7428522109985352,
1563
+ 0.7353760600090027,
1564
+ 0.7284289598464966,
1565
+ 0.7252361178398132,
1566
+ 0.7285044193267822,
1567
+ 0.7341055870056152,
1568
+ 0.7241951823234558,
1569
+ 0.7204609513282776,
1570
+ 0.7263672351837158,
1571
+ 0.7298749685287476,
1572
+ 0.7226759195327759,
1573
+ 0.7287747263908386,
1574
+ 0.7241852879524231,
1575
+ 0.7135756611824036,
1576
+ 0.732571005821228,
1577
+ 0.7298740744590759,
1578
+ 0.7221975922584534,
1579
+ 0.7252172827720642,
1580
+ 0.7181645631790161,
1581
+ 0.7217105627059937,
1582
+ 0.7211357951164246,
1583
+ 0.7253868579864502,
1584
+ 0.7324153184890747,
1585
+ 0.7264460921287537,
1586
+ 0.7315707206726074,
1587
+ 0.733070433139801,
1588
+ 0.7368634343147278,
1589
+ 0.7355880737304688,
1590
+ 0.7271108031272888,
1591
+ 0.7244771718978882,
1592
+ 0.7265799045562744,
1593
+ 0.7385691404342651,
1594
+ 0.7335229516029358,
1595
+ 0.7287852168083191,
1596
+ 0.7377969622612,
1597
+ 0.7344619631767273,
1598
+ 0.7317593097686768,
1599
+ 0.7298721075057983,
1600
+ 0.7267494201660156,
1601
+ 0.7287936806678772,
1602
+ 0.7415280938148499,
1603
+ 0.7422925233840942,
1604
+ 0.73192298412323,
1605
+ 0.7344680428504944,
1606
+ 0.7363334894180298,
1607
+ 0.7380067110061646,
1608
+ 0.7296236157417297,
1609
+ 0.7401062846183777,
1610
+ 0.7401323914527893,
1611
+ 0.741619348526001,
1612
+ 0.7239997982978821,
1613
+ 0.7363155484199524,
1614
+ 0.7312185764312744,
1615
+ 0.7393156886100769,
1616
+ 0.7350613474845886,
1617
+ 0.7348580360412598,
1618
+ 0.735963761806488,
1619
+ 0.7301676273345947,
1620
+ 0.7321445345878601,
1621
+ 0.7335343956947327,
1622
+ 0.7245676517486572,
1623
+ 0.7311166524887085,
1624
+ 0.7359322309494019,
1625
+ 0.7292984127998352,
1626
+ 0.7305949330329895,
1627
+ 0.7197850346565247,
1628
+ 0.7334471344947815,
1629
+ 0.7277979254722595,
1630
+ 0.7320412993431091,
1631
+ 0.7355635166168213,
1632
+ 0.7278262972831726,
1633
+ 0.7357443571090698,
1634
+ 0.7332265377044678,
1635
+ 0.7379773855209351,
1636
+ 0.7391467690467834,
1637
+ 0.7286573052406311,
1638
+ 0.7350146174430847,
1639
+ 0.7239297032356262,
1640
+ 0.7274122834205627,
1641
+ 0.7305029034614563,
1642
+ 0.7304790019989014,
1643
+ 0.730079174041748,
1644
+ 0.7289186716079712,
1645
+ 0.7296643257141113,
1646
+ 0.7336616516113281,
1647
+ 0.7286684513092041,
1648
+ 0.7364469170570374,
1649
+ 0.7261080741882324,
1650
+ 0.7281715869903564,
1651
+ 0.7197678685188293,
1652
+ 0.7281904220581055,
1653
+ 0.7298682928085327,
1654
+ 0.7281572222709656,
1655
+ 0.7282869219779968,
1656
+ 0.725762128829956,
1657
+ 0.7279377579689026,
1658
+ 0.7227014899253845,
1659
+ 0.719294011592865,
1660
+ 0.7328729629516602,
1661
+ 0.7208318710327148,
1662
+ 0.7204124331474304,
1663
+ 0.7206062078475952,
1664
+ 0.7222264409065247,
1665
+ 0.7203872799873352,
1666
+ 0.7172237038612366,
1667
+ 0.7279657125473022,
1668
+ 0.7294523119926453,
1669
+ 0.7278968691825867,
1670
+ 0.7324889898300171,
1671
+ 0.7280157208442688,
1672
+ 0.7248399257659912,
1673
+ 0.7295015454292297,
1674
+ 0.7366535067558289,
1675
+ 0.7249144911766052,
1676
+ 0.7352663278579712,
1677
+ 0.7236088514328003,
1678
+ 0.7277305126190186,
1679
+ 0.7191748023033142,
1680
+ 0.7239573001861572,
1681
+ 0.7253613471984863,
1682
+ 0.731269359588623,
1683
+ 0.7258089780807495,
1684
+ 0.7263634204864502,
1685
+ 0.7243168354034424,
1686
+ 0.7261866331100464,
1687
+ 0.7280592918395996,
1688
+ 0.7323997020721436,
1689
+ 0.7268585562705994,
1690
+ 0.7350212931632996,
1691
+ 0.7218118906021118,
1692
+ 0.729762613773346,
1693
+ 0.7284436225891113,
1694
+ 0.7173852324485779,
1695
+ 0.7289720773696899,
1696
+ 0.7364366054534912,
1697
+ 0.7289795875549316,
1698
+ 0.7330368161201477,
1699
+ 0.7286491990089417,
1700
+ 0.7275615334510803,
1701
+ 0.7213302254676819,
1702
+ 0.7215452790260315,
1703
+ 0.7277796268463135,
1704
+ 0.7298204898834229,
1705
+ 0.7268424034118652,
1706
+ 0.7305949330329895,
1707
+ 0.7323828935623169,
1708
+ 0.7319610118865967,
1709
+ 0.726222813129425,
1710
+ 0.7266300916671753,
1711
+ 0.7187438011169434,
1712
+ 0.724836528301239,
1713
+ 0.727174699306488,
1714
+ 0.7326102256774902,
1715
+ 0.7215260863304138,
1716
+ 0.7253690958023071,
1717
+ 0.7292183041572571,
1718
+ 0.7266693711280823,
1719
+ 0.7266509532928467,
1720
+ 0.7290497422218323,
1721
+ 0.7357071042060852,
1722
+ 0.7250905632972717,
1723
+ 0.7336633801460266,
1724
+ 0.7236747145652771,
1725
+ 0.7303524613380432,
1726
+ 0.7256428599357605,
1727
+ 0.7308576107025146,
1728
+ 0.7381126284599304,
1729
+ 0.7205784320831299,
1730
+ 0.7260682582855225,
1731
+ 0.723773717880249,
1732
+ 0.7262682318687439,
1733
+ 0.7292698621749878,
1734
+ 0.7174598574638367,
1735
+ 0.728039026260376,
1736
+ 0.7242533564567566,
1737
+ 0.7223785519599915,
1738
+ 0.7236476540565491,
1739
+ 0.727787435054779,
1740
+ 0.7339749336242676,
1741
+ 0.7310337424278259,
1742
+ 0.7382639646530151,
1743
+ 0.7277296781539917,
1744
+ 0.7284072637557983,
1745
+ 0.7279911637306213,
1746
+ 0.7269524931907654,
1747
+ 0.7311365008354187,
1748
+ 0.7312231063842773,
1749
+ 0.7311654090881348,
1750
+ 0.7283982038497925,
1751
+ 0.7239409685134888,
1752
+ 0.7286778092384338,
1753
+ 0.7346378564834595,
1754
+ 0.7267234921455383,
1755
+ 0.7201691269874573,
1756
+ 0.7250873446464539,
1757
+ 0.7327930331230164,
1758
+ 0.7294273972511292,
1759
+ 0.7308637499809265,
1760
+ 0.7224105596542358,
1761
+ 0.7271201610565186,
1762
+ 0.7327547669410706,
1763
+ 0.7268914580345154,
1764
+ 0.7345042824745178,
1765
+ 0.7341236472129822,
1766
+ 0.7222219109535217,
1767
+ 0.7300099730491638,
1768
+ 0.7259923815727234,
1769
+ 0.7427428960800171,
1770
+ 0.7294292449951172,
1771
+ 0.7341922521591187,
1772
+ 0.7262895107269287,
1773
+ 0.7385188937187195,
1774
+ 0.7352862358093262,
1775
+ 0.7337753772735596,
1776
+ 0.727343738079071,
1777
+ 0.7234842777252197,
1778
+ 0.735894501209259,
1779
+ 0.7353375554084778,
1780
+ 0.728879988193512,
1781
+ 0.7296251058578491,
1782
+ 0.7285717129707336,
1783
+ 0.7344626784324646,
1784
+ 0.7216991186141968,
1785
+ 0.7237319946289062,
1786
+ 0.7273789644241333,
1787
+ 0.7298411726951599,
1788
+ 0.73189777135849,
1789
+ 0.7313354015350342,
1790
+ 0.7215345501899719,
1791
+ 0.7325987219810486,
1792
+ 0.7317187190055847,
1793
+ 0.7314229011535645,
1794
+ 0.7184237837791443,
1795
+ 0.7329608201980591,
1796
+ 0.7248145341873169,
1797
+ 0.7253260016441345,
1798
+ 0.7274857759475708,
1799
+ 0.7321038246154785,
1800
+ 0.7328011393547058,
1801
+ 0.7297886610031128,
1802
+ 0.7261836528778076,
1803
+ 0.7322787642478943,
1804
+ 0.732810378074646,
1805
+ 0.7333734631538391,
1806
+ 0.7283604145050049,
1807
+ 0.7293145060539246,
1808
+ 0.7274547815322876,
1809
+ 0.7281672358512878,
1810
+ 0.7365341186523438,
1811
+ 0.7442203164100647,
1812
+ 0.7299826145172119,
1813
+ 0.736411452293396,
1814
+ 0.7376821041107178,
1815
+ 0.7371869087219238,
1816
+ 0.73026043176651,
1817
+ 0.7242039442062378,
1818
+ 0.7267938256263733,
1819
+ 0.735537052154541,
1820
+ 0.7229836583137512,
1821
+ 0.7324008345603943,
1822
+ 0.7333294749259949,
1823
+ 0.7325745820999146,
1824
+ 0.727594256401062,
1825
+ 0.7272109389305115,
1826
+ 0.7293383479118347,
1827
+ 0.7283750772476196,
1828
+ 0.727625846862793,
1829
+ 0.7275460362434387,
1830
+ 0.7240490317344666,
1831
+ 0.7200137376785278,
1832
+ 0.7333943247795105,
1833
+ 0.731482207775116,
1834
+ 0.7271983623504639,
1835
+ 0.7221698760986328,
1836
+ 0.7331307530403137,
1837
+ 0.723014771938324,
1838
+ 0.732684314250946,
1839
+ 0.7258741855621338,
1840
+ 0.7272323966026306,
1841
+ 0.7263988852500916,
1842
+ 0.7371427416801453,
1843
+ 0.734634280204773,
1844
+ 0.7334361672401428,
1845
+ 0.7369406819343567,
1846
+ 0.7318472862243652,
1847
+ 0.7258425951004028,
1848
+ 0.7324286699295044,
1849
+ 0.737541675567627,
1850
+ 0.7272415161132812,
1851
+ 0.7341591715812683,
1852
+ 0.7184757590293884,
1853
+ 0.7333094477653503,
1854
+ 0.7223951816558838,
1855
+ 0.7279337644577026,
1856
+ 0.7302641272544861,
1857
+ 0.7342308759689331,
1858
+ 0.7355416417121887,
1859
+ 0.7305817604064941,
1860
+ 0.731158435344696,
1861
+ 0.7279241681098938,
1862
+ 0.7408812046051025,
1863
+ 0.7367922067642212,
1864
+ 0.7322252988815308,
1865
+ 0.7356441617012024,
1866
+ 0.7288521528244019,
1867
+ 0.7354916334152222,
1868
+ 0.7266243100166321,
1869
+ 0.7353108525276184,
1870
+ 0.7316198945045471,
1871
+ 0.7190335392951965,
1872
+ 0.7269083261489868,
1873
+ 0.7206859588623047,
1874
+ 0.7311315536499023,
1875
+ 0.7369906902313232,
1876
+ 0.7275305390357971,
1877
+ 0.7288901209831238,
1878
+ 0.736099898815155,
1879
+ 0.7294825911521912,
1880
+ 0.7316954731941223,
1881
+ 0.732807993888855,
1882
+ 0.7349184155464172,
1883
+ 0.7373170256614685,
1884
+ 0.7327660322189331,
1885
+ 0.7351347804069519,
1886
+ 0.7321215271949768,
1887
+ 0.7350905537605286,
1888
+ 0.7403397560119629,
1889
+ 0.7328834533691406,
1890
+ 0.7333988547325134,
1891
+ 0.7389016151428223,
1892
+ 0.7353887557983398,
1893
+ 0.7316843271255493,
1894
+ 0.734003484249115,
1895
+ 0.7371779680252075,
1896
+ 0.7350752949714661,
1897
+ 0.7242527604103088,
1898
+ 0.7272708415985107,
1899
+ 0.734196126461029,
1900
+ 0.7310981750488281,
1901
+ 0.7309955358505249,
1902
+ 0.7376025319099426,
1903
+ 0.7368415594100952,
1904
+ 0.7316548824310303,
1905
+ 0.7344434857368469,
1906
+ 0.7344540357589722,
1907
+ 0.7408557534217834,
1908
+ 0.7356542944908142,
1909
+ 0.729476809501648,
1910
+ 0.7239366769790649,
1911
+ 0.7333115339279175,
1912
+ 0.7297483086585999,
1913
+ 0.7437782883644104,
1914
+ 0.7240180969238281,
1915
+ 0.7317741513252258,
1916
+ 0.7354288697242737,
1917
+ 0.7318594455718994,
1918
+ 0.727418065071106,
1919
+ 0.7202456593513489,
1920
+ 0.7282118201255798,
1921
+ 0.7236167788505554,
1922
+ 0.7367635369300842,
1923
+ 0.7369670271873474,
1924
+ 0.7331122159957886,
1925
+ 0.7277801036834717,
1926
+ 0.7286500930786133,
1927
+ 0.7227670550346375,
1928
+ 0.7353339791297913,
1929
+ 0.7390439510345459,
1930
+ 0.7272440791130066,
1931
+ 0.730244517326355,
1932
+ 0.7240822911262512,
1933
+ 0.7382969260215759,
1934
+ 0.7245475053787231,
1935
+ 0.7335366606712341,
1936
+ 0.7339950799942017,
1937
+ 0.7346131801605225,
1938
+ 0.730437695980072,
1939
+ 0.7271184325218201,
1940
+ 0.7355404496192932,
1941
+ 0.7354505062103271,
1942
+ 0.7317705750465393,
1943
+ 0.7245048880577087,
1944
+ 0.7209577560424805,
1945
+ 0.7359694242477417,
1946
+ 0.7306894659996033,
1947
+ 0.7288461923599243,
1948
+ 0.7221882343292236,
1949
+ 0.7355251908302307,
1950
+ 0.7246031761169434,
1951
+ 0.7225353121757507,
1952
+ 0.7323018312454224,
1953
+ 0.7343999743461609,
1954
+ 0.7312590479850769,
1955
+ 0.7284386157989502,
1956
+ 0.7296448945999146,
1957
+ 0.7293736934661865,
1958
+ 0.733471691608429,
1959
+ 0.7314849495887756,
1960
+ 0.7347379326820374,
1961
+ 0.7353668212890625,
1962
+ 0.728251576423645,
1963
+ 0.7215774655342102,
1964
+ 0.7305167317390442,
1965
+ 0.7336472272872925,
1966
+ 0.7342649698257446,
1967
+ 0.7274654507637024,
1968
+ 0.7294511795043945,
1969
+ 0.741750955581665,
1970
+ 0.7384083271026611,
1971
+ 0.7312931418418884,
1972
+ 0.73332279920578,
1973
+ 0.7354165315628052,
1974
+ 0.7275028228759766,
1975
+ 0.7225946187973022,
1976
+ 0.7304916977882385,
1977
+ 0.7308577299118042,
1978
+ 0.7326230406761169,
1979
+ 0.7250874638557434,
1980
+ 0.7347127795219421,
1981
+ 0.7337007522583008,
1982
+ 0.7175570130348206,
1983
+ 0.7243556976318359,
1984
+ 0.7373170256614685,
1985
+ 0.7231239676475525,
1986
+ 0.7343894839286804,
1987
+ 0.7301899790763855,
1988
+ 0.7282057404518127,
1989
+ 0.7199270725250244,
1990
+ 0.7196784615516663,
1991
+ 0.7301292419433594,
1992
+ 0.7276374101638794,
1993
+ 0.7272170782089233,
1994
+ 0.7327321171760559,
1995
+ 0.7292122840881348,
1996
+ 0.725454568862915,
1997
+ 0.7245718240737915,
1998
+ 0.7380526661872864,
1999
+ 0.736455500125885,
2000
+ 0.7349807024002075,
2001
+ 0.7268841862678528,
2002
+ 0.7314061522483826,
2003
+ 0.7286663055419922,
2004
+ 0.7387579083442688,
2005
+ 0.7305355668067932,
2006
+ 0.73573899269104,
2007
+ 0.7382066249847412,
2008
+ 0.7343236804008484,
2009
+ 0.7256656885147095,
2010
+ 0.7277918457984924,
2011
+ 0.7358692288398743,
2012
+ 0.7331533432006836,
2013
+ 0.7270418405532837,
2014
+ 0.7301447987556458,
2015
+ 0.7316296696662903,
2016
+ 0.7345821857452393,
2017
+ 0.7398356199264526,
2018
+ 0.736333966255188,
2019
+ 0.7340385317802429,
2020
+ 0.7255752682685852,
2021
+ 0.7428053617477417,
2022
+ 0.7335828542709351,
2023
+ 0.7300543785095215,
2024
+ 0.7323146462440491
2025
+ ],
2026
+ "average_density": 0.7302899956703186,
2027
+ "density_deviation": 0.061710004329681434,
2028
+ "reference_density": 0.792,
2029
+ "failed": false,
2030
+ "score": 0.7485753885660675
2031
+ },
2032
+ {
2033
+ "structure_name": "acetonitrile",
2034
+ "densities": [
2035
+ 0.6841695308685303,
2036
+ 0.7083615660667419,
2037
+ 0.7413437962532043,
2038
+ 0.7725778818130493,
2039
+ 0.7879818677902222,
2040
+ 0.7948170900344849,
2041
+ 0.7922402620315552,
2042
+ 0.7883038520812988,
2043
+ 0.8032127618789673,
2044
+ 0.8000738620758057,
2045
+ 0.7931492328643799,
2046
+ 0.7973143458366394,
2047
+ 0.7961513996124268,
2048
+ 0.7970895171165466,
2049
+ 0.7958458065986633,
2050
+ 0.8014323711395264,
2051
+ 0.791042149066925,
2052
+ 0.7967936396598816,
2053
+ 0.8000218868255615,
2054
+ 0.803633451461792,
2055
+ 0.7937631011009216,
2056
+ 0.7980828881263733,
2057
+ 0.8003811836242676,
2058
+ 0.7846546769142151,
2059
+ 0.7930309772491455,
2060
+ 0.7992373704910278,
2061
+ 0.7941420674324036,
2062
+ 0.7894603610038757,
2063
+ 0.7959125638008118,
2064
+ 0.7889600396156311,
2065
+ 0.7893514633178711,
2066
+ 0.7959809899330139,
2067
+ 0.7961040735244751,
2068
+ 0.8078376054763794,
2069
+ 0.8009009957313538,
2070
+ 0.7912023067474365,
2071
+ 0.7986935973167419,
2072
+ 0.7947450876235962,
2073
+ 0.7945184707641602,
2074
+ 0.7923577427864075,
2075
+ 0.8008829951286316,
2076
+ 0.7938537001609802,
2077
+ 0.7927647829055786,
2078
+ 0.8047581911087036,
2079
+ 0.7973708510398865,
2080
+ 0.8047462701797485,
2081
+ 0.7962697148323059,
2082
+ 0.8047178983688354,
2083
+ 0.8008391261100769,
2084
+ 0.7896665334701538,
2085
+ 0.7884418368339539,
2086
+ 0.8047701120376587,
2087
+ 0.7971980571746826,
2088
+ 0.7972823977470398,
2089
+ 0.7968116998672485,
2090
+ 0.8009235262870789,
2091
+ 0.7991927862167358,
2092
+ 0.8056491613388062,
2093
+ 0.7972867488861084,
2094
+ 0.7978097796440125,
2095
+ 0.7930479645729065,
2096
+ 0.792822003364563,
2097
+ 0.8035935163497925,
2098
+ 0.8000852465629578,
2099
+ 0.7976559400558472,
2100
+ 0.7939436435699463,
2101
+ 0.7912606596946716,
2102
+ 0.7961704730987549,
2103
+ 0.80405592918396,
2104
+ 0.7906320691108704,
2105
+ 0.7967568039894104,
2106
+ 0.7991040945053101,
2107
+ 0.7990415692329407,
2108
+ 0.8039790391921997,
2109
+ 0.8069685697555542,
2110
+ 0.8106070756912231,
2111
+ 0.7982456088066101,
2112
+ 0.7970625758171082,
2113
+ 0.8070852756500244,
2114
+ 0.7965861558914185,
2115
+ 0.7947067022323608,
2116
+ 0.793702244758606,
2117
+ 0.806435763835907,
2118
+ 0.793400228023529,
2119
+ 0.7896934151649475,
2120
+ 0.7920668721199036,
2121
+ 0.7947026491165161,
2122
+ 0.7987300157546997,
2123
+ 0.7837178707122803,
2124
+ 0.7919002175331116,
2125
+ 0.7907324433326721,
2126
+ 0.8010668158531189,
2127
+ 0.7879403829574585,
2128
+ 0.7997231483459473,
2129
+ 0.7955569624900818,
2130
+ 0.8106726408004761,
2131
+ 0.7985014915466309,
2132
+ 0.7963866591453552,
2133
+ 0.7944061160087585,
2134
+ 0.798820972442627,
2135
+ 0.790355920791626,
2136
+ 0.8134094476699829,
2137
+ 0.7938525080680847,
2138
+ 0.7869345545768738,
2139
+ 0.8014699816703796,
2140
+ 0.8004658818244934,
2141
+ 0.79443359375,
2142
+ 0.7986180782318115,
2143
+ 0.7925958037376404,
2144
+ 0.7879502773284912,
2145
+ 0.7948359847068787,
2146
+ 0.7931904196739197,
2147
+ 0.7885403633117676,
2148
+ 0.7984272241592407,
2149
+ 0.7944613099098206,
2150
+ 0.7952594757080078,
2151
+ 0.7930033206939697,
2152
+ 0.790871798992157,
2153
+ 0.7899477481842041,
2154
+ 0.8016170263290405,
2155
+ 0.8000249266624451,
2156
+ 0.7979915142059326,
2157
+ 0.7987772226333618,
2158
+ 0.8012385368347168,
2159
+ 0.8025984168052673,
2160
+ 0.789421021938324,
2161
+ 0.7894765138626099,
2162
+ 0.7893025279045105,
2163
+ 0.7881032824516296,
2164
+ 0.7869752049446106,
2165
+ 0.7937419414520264,
2166
+ 0.7952457666397095,
2167
+ 0.7943356037139893,
2168
+ 0.7962568998336792,
2169
+ 0.7919325828552246,
2170
+ 0.7933007478713989,
2171
+ 0.7890669107437134,
2172
+ 0.7907900214195251,
2173
+ 0.7918862104415894,
2174
+ 0.7975011467933655,
2175
+ 0.795000433921814,
2176
+ 0.7950047850608826,
2177
+ 0.7946094870567322,
2178
+ 0.7877485752105713,
2179
+ 0.7950931191444397,
2180
+ 0.7988877892494202,
2181
+ 0.8034644722938538,
2182
+ 0.8038856983184814,
2183
+ 0.7964799404144287,
2184
+ 0.8043184876441956,
2185
+ 0.8053394556045532,
2186
+ 0.800389289855957,
2187
+ 0.7972679138183594,
2188
+ 0.7955519556999207,
2189
+ 0.7992504239082336,
2190
+ 0.790611982345581,
2191
+ 0.7926549911499023,
2192
+ 0.8056042790412903,
2193
+ 0.7937475442886353,
2194
+ 0.7979450225830078,
2195
+ 0.7952393293380737,
2196
+ 0.7861921787261963,
2197
+ 0.7964645028114319,
2198
+ 0.7901044487953186,
2199
+ 0.7975054979324341,
2200
+ 0.8038660287857056,
2201
+ 0.7943732738494873,
2202
+ 0.790513813495636,
2203
+ 0.7922901511192322,
2204
+ 0.7969588041305542,
2205
+ 0.7866319417953491,
2206
+ 0.7974961996078491,
2207
+ 0.7931864261627197,
2208
+ 0.8050796985626221,
2209
+ 0.806443452835083,
2210
+ 0.7985738515853882,
2211
+ 0.7950670123100281,
2212
+ 0.795504093170166,
2213
+ 0.797752857208252,
2214
+ 0.7966753840446472,
2215
+ 0.7972301244735718,
2216
+ 0.7972681522369385,
2217
+ 0.7904576659202576,
2218
+ 0.7933052182197571,
2219
+ 0.7914655208587646,
2220
+ 0.793670654296875,
2221
+ 0.788788378238678,
2222
+ 0.7995559573173523,
2223
+ 0.8023173809051514,
2224
+ 0.7918535470962524,
2225
+ 0.7985470294952393,
2226
+ 0.7991008162498474,
2227
+ 0.7996194958686829,
2228
+ 0.7921534776687622,
2229
+ 0.8013533353805542,
2230
+ 0.8042839169502258,
2231
+ 0.7971521019935608,
2232
+ 0.7950348854064941,
2233
+ 0.7948248982429504,
2234
+ 0.7981189489364624,
2235
+ 0.7950632572174072,
2236
+ 0.8021993637084961,
2237
+ 0.7985581159591675,
2238
+ 0.7930774092674255,
2239
+ 0.7982437014579773,
2240
+ 0.8019263744354248,
2241
+ 0.8043277263641357,
2242
+ 0.80124431848526,
2243
+ 0.802783191204071,
2244
+ 0.7976997494697571,
2245
+ 0.7983976602554321,
2246
+ 0.7978918552398682,
2247
+ 0.8002923727035522,
2248
+ 0.7995406985282898,
2249
+ 0.803834855556488,
2250
+ 0.8030064105987549,
2251
+ 0.7951776385307312,
2252
+ 0.7910979986190796,
2253
+ 0.8004941344261169,
2254
+ 0.7920247316360474,
2255
+ 0.7990528345108032,
2256
+ 0.8019980788230896,
2257
+ 0.7921997308731079,
2258
+ 0.8012789487838745,
2259
+ 0.7982123494148254,
2260
+ 0.7899395227432251,
2261
+ 0.7993882894515991,
2262
+ 0.7948276400566101,
2263
+ 0.798384428024292,
2264
+ 0.796445906162262,
2265
+ 0.7868692874908447,
2266
+ 0.7924439311027527,
2267
+ 0.7955362200737,
2268
+ 0.793120801448822,
2269
+ 0.7931185960769653,
2270
+ 0.7902896404266357,
2271
+ 0.7953774929046631,
2272
+ 0.7963894605636597,
2273
+ 0.797810971736908,
2274
+ 0.7967357635498047,
2275
+ 0.7924672961235046,
2276
+ 0.8009994626045227,
2277
+ 0.7981672286987305,
2278
+ 0.80459064245224,
2279
+ 0.7965907454490662,
2280
+ 0.7930608987808228,
2281
+ 0.8009275197982788,
2282
+ 0.7981892824172974,
2283
+ 0.7914652228355408,
2284
+ 0.8111704587936401,
2285
+ 0.8024739623069763,
2286
+ 0.7972463965415955,
2287
+ 0.7979676723480225,
2288
+ 0.8077449202537537,
2289
+ 0.8092728853225708,
2290
+ 0.8118333220481873,
2291
+ 0.8085407614707947,
2292
+ 0.7954482436180115,
2293
+ 0.803086519241333,
2294
+ 0.8045822978019714,
2295
+ 0.7937295436859131,
2296
+ 0.8014230132102966,
2297
+ 0.79196697473526,
2298
+ 0.8020737171173096,
2299
+ 0.7994945645332336,
2300
+ 0.7978475689888,
2301
+ 0.8012340068817139,
2302
+ 0.7981444001197815,
2303
+ 0.7984983325004578,
2304
+ 0.79874187707901,
2305
+ 0.7939556241035461,
2306
+ 0.797048807144165,
2307
+ 0.7924452424049377,
2308
+ 0.7839426398277283,
2309
+ 0.7912348508834839,
2310
+ 0.7968721985816956,
2311
+ 0.7933126091957092,
2312
+ 0.7943607568740845,
2313
+ 0.7931540608406067,
2314
+ 0.7998250722885132,
2315
+ 0.7898231148719788,
2316
+ 0.779074490070343,
2317
+ 0.7930375337600708,
2318
+ 0.7954144477844238,
2319
+ 0.8016321659088135,
2320
+ 0.794335126876831,
2321
+ 0.7964907288551331,
2322
+ 0.7923568487167358,
2323
+ 0.7880418300628662,
2324
+ 0.793865442276001,
2325
+ 0.795490026473999,
2326
+ 0.7960816025733948,
2327
+ 0.7973204255104065,
2328
+ 0.7956604361534119,
2329
+ 0.7957867980003357,
2330
+ 0.8000386953353882,
2331
+ 0.7974308729171753,
2332
+ 0.792763352394104,
2333
+ 0.7960703372955322,
2334
+ 0.7906350493431091,
2335
+ 0.7919371128082275,
2336
+ 0.7914354205131531,
2337
+ 0.7918875217437744,
2338
+ 0.7916746735572815,
2339
+ 0.7903653383255005,
2340
+ 0.7884496450424194,
2341
+ 0.7841558456420898,
2342
+ 0.7989698052406311,
2343
+ 0.8011994361877441,
2344
+ 0.783843457698822,
2345
+ 0.7927114367485046,
2346
+ 0.7939790487289429,
2347
+ 0.7928310632705688,
2348
+ 0.8050149083137512,
2349
+ 0.7987340688705444,
2350
+ 0.8051652908325195,
2351
+ 0.7993800044059753,
2352
+ 0.7966971397399902,
2353
+ 0.7984454035758972,
2354
+ 0.8055949211120605,
2355
+ 0.7940183877944946,
2356
+ 0.7942214608192444,
2357
+ 0.7972551584243774,
2358
+ 0.7899215221405029,
2359
+ 0.7989736199378967,
2360
+ 0.8001353740692139,
2361
+ 0.7969198822975159,
2362
+ 0.797272264957428,
2363
+ 0.7913768887519836,
2364
+ 0.7909858226776123,
2365
+ 0.791949987411499,
2366
+ 0.7938037514686584,
2367
+ 0.7970536947250366,
2368
+ 0.7955625653266907,
2369
+ 0.7933128476142883,
2370
+ 0.784031331539154,
2371
+ 0.7888367772102356,
2372
+ 0.8052789568901062,
2373
+ 0.7975202798843384,
2374
+ 0.7881395816802979,
2375
+ 0.8047557473182678,
2376
+ 0.7882270812988281,
2377
+ 0.7973842024803162,
2378
+ 0.7961574792861938,
2379
+ 0.7971614599227905,
2380
+ 0.7999678254127502,
2381
+ 0.7969368696212769,
2382
+ 0.8010043501853943,
2383
+ 0.7989500164985657,
2384
+ 0.8003301024436951,
2385
+ 0.7947503328323364,
2386
+ 0.7946608066558838,
2387
+ 0.7940427660942078,
2388
+ 0.8028666377067566,
2389
+ 0.801758348941803,
2390
+ 0.8071839213371277,
2391
+ 0.797589898109436,
2392
+ 0.7947397232055664,
2393
+ 0.793653666973114,
2394
+ 0.7972613573074341,
2395
+ 0.8068846464157104,
2396
+ 0.8005140423774719,
2397
+ 0.796194314956665,
2398
+ 0.7975522875785828,
2399
+ 0.7997851967811584,
2400
+ 0.7937619090080261,
2401
+ 0.7962027788162231,
2402
+ 0.790711522102356,
2403
+ 0.8075113892555237,
2404
+ 0.7958730459213257,
2405
+ 0.7961845993995667,
2406
+ 0.8088328838348389,
2407
+ 0.8029177188873291,
2408
+ 0.7986371517181396,
2409
+ 0.7939662933349609,
2410
+ 0.7960665225982666,
2411
+ 0.7984393835067749,
2412
+ 0.8005805015563965,
2413
+ 0.8011231422424316,
2414
+ 0.8009194135665894,
2415
+ 0.7966182231903076,
2416
+ 0.7989535331726074,
2417
+ 0.7989218831062317,
2418
+ 0.7869260907173157,
2419
+ 0.7824168801307678,
2420
+ 0.7986881732940674,
2421
+ 0.7942354679107666,
2422
+ 0.7880936861038208,
2423
+ 0.7959900498390198,
2424
+ 0.7988978028297424,
2425
+ 0.7997004985809326,
2426
+ 0.7982619404792786,
2427
+ 0.7903479933738708,
2428
+ 0.7980488538742065,
2429
+ 0.7985742092132568,
2430
+ 0.7934204936027527,
2431
+ 0.795340359210968,
2432
+ 0.792660117149353,
2433
+ 0.8020038604736328,
2434
+ 0.8008696436882019,
2435
+ 0.7975401878356934,
2436
+ 0.7982417345046997,
2437
+ 0.7896390557289124,
2438
+ 0.8058561682701111,
2439
+ 0.8010533452033997,
2440
+ 0.8034939169883728,
2441
+ 0.7862105965614319,
2442
+ 0.8037118315696716,
2443
+ 0.7991895079612732,
2444
+ 0.8007611632347107,
2445
+ 0.7945595979690552,
2446
+ 0.7906985878944397,
2447
+ 0.793189287185669,
2448
+ 0.803935706615448,
2449
+ 0.8060612678527832,
2450
+ 0.8011983036994934,
2451
+ 0.8034490942955017,
2452
+ 0.7907869219779968,
2453
+ 0.7974917888641357,
2454
+ 0.7932555079460144,
2455
+ 0.7993263602256775,
2456
+ 0.8019282817840576,
2457
+ 0.7955155372619629,
2458
+ 0.7935923933982849,
2459
+ 0.7942648530006409,
2460
+ 0.7949894666671753,
2461
+ 0.7865593433380127,
2462
+ 0.8006043434143066,
2463
+ 0.80398029088974,
2464
+ 0.7959061861038208,
2465
+ 0.8014511466026306,
2466
+ 0.8048031330108643,
2467
+ 0.8017059564590454,
2468
+ 0.8007354140281677,
2469
+ 0.7950687408447266,
2470
+ 0.7998268008232117,
2471
+ 0.7916735410690308,
2472
+ 0.800995945930481,
2473
+ 0.7873978018760681,
2474
+ 0.7967723608016968,
2475
+ 0.7989425659179688,
2476
+ 0.7983919978141785,
2477
+ 0.7951526641845703,
2478
+ 0.7926186323165894,
2479
+ 0.7950921058654785,
2480
+ 0.7955431938171387,
2481
+ 0.7926210165023804,
2482
+ 0.7894715666770935,
2483
+ 0.7883928418159485,
2484
+ 0.7876647114753723,
2485
+ 0.7974864840507507,
2486
+ 0.7959433197975159,
2487
+ 0.7963616847991943,
2488
+ 0.798428475856781,
2489
+ 0.7988794445991516,
2490
+ 0.7909427881240845,
2491
+ 0.7987272143363953,
2492
+ 0.7867900729179382,
2493
+ 0.7849898934364319,
2494
+ 0.791448175907135,
2495
+ 0.792018711566925,
2496
+ 0.7964349389076233,
2497
+ 0.7881550192832947,
2498
+ 0.8029020428657532,
2499
+ 0.7994368076324463,
2500
+ 0.7921268343925476,
2501
+ 0.7900843620300293,
2502
+ 0.7973019480705261,
2503
+ 0.7983797192573547,
2504
+ 0.7989180684089661,
2505
+ 0.7955089807510376,
2506
+ 0.7980517148971558,
2507
+ 0.796549916267395,
2508
+ 0.7998865842819214,
2509
+ 0.7867991924285889,
2510
+ 0.7925118803977966,
2511
+ 0.7923133969306946,
2512
+ 0.795685887336731,
2513
+ 0.7979915142059326,
2514
+ 0.7970048785209656,
2515
+ 0.8031449913978577,
2516
+ 0.7924039959907532,
2517
+ 0.7941867709159851,
2518
+ 0.8073761463165283,
2519
+ 0.7938734292984009,
2520
+ 0.8026120066642761,
2521
+ 0.7954168915748596,
2522
+ 0.8093396425247192,
2523
+ 0.7950189113616943,
2524
+ 0.7918993830680847,
2525
+ 0.7971069812774658,
2526
+ 0.7949506640434265,
2527
+ 0.8048048615455627,
2528
+ 0.8003584742546082,
2529
+ 0.7930892705917358,
2530
+ 0.7979857921600342,
2531
+ 0.800151526927948,
2532
+ 0.7889204621315002,
2533
+ 0.7949556708335876,
2534
+ 0.7992517352104187,
2535
+ 0.7958170771598816,
2536
+ 0.7991924285888672,
2537
+ 0.8061609864234924,
2538
+ 0.7977919578552246,
2539
+ 0.7966064214706421,
2540
+ 0.7990068793296814,
2541
+ 0.8046113848686218,
2542
+ 0.7938551902770996,
2543
+ 0.7952026128768921,
2544
+ 0.7871281504631042,
2545
+ 0.7945592403411865,
2546
+ 0.7990243434906006,
2547
+ 0.7979009747505188,
2548
+ 0.7941634654998779,
2549
+ 0.7999736070632935,
2550
+ 0.7974293828010559,
2551
+ 0.7971110939979553,
2552
+ 0.792804479598999,
2553
+ 0.7995932102203369,
2554
+ 0.8030680418014526,
2555
+ 0.8013482689857483,
2556
+ 0.8067175149917603,
2557
+ 0.8091139793395996,
2558
+ 0.7977575659751892,
2559
+ 0.7966545820236206,
2560
+ 0.7839673757553101,
2561
+ 0.8019559979438782,
2562
+ 0.8075923919677734,
2563
+ 0.7947747111320496,
2564
+ 0.7916509509086609,
2565
+ 0.7925630211830139,
2566
+ 0.7974522709846497,
2567
+ 0.7952284812927246,
2568
+ 0.8042030930519104,
2569
+ 0.7979187965393066,
2570
+ 0.7961652278900146,
2571
+ 0.800990641117096,
2572
+ 0.7968786954879761,
2573
+ 0.8007980585098267,
2574
+ 0.7970579266548157,
2575
+ 0.7896319031715393,
2576
+ 0.8008193969726562,
2577
+ 0.7930376529693604,
2578
+ 0.7938424348831177,
2579
+ 0.7837010025978088,
2580
+ 0.7913155555725098,
2581
+ 0.7979848980903625,
2582
+ 0.7963676452636719,
2583
+ 0.7917745113372803,
2584
+ 0.7878372669219971,
2585
+ 0.7932648658752441,
2586
+ 0.7909612655639648,
2587
+ 0.7957219481468201,
2588
+ 0.7972232699394226,
2589
+ 0.798698902130127,
2590
+ 0.7944027781486511,
2591
+ 0.7962458729743958,
2592
+ 0.799894392490387,
2593
+ 0.7957388758659363,
2594
+ 0.7925487756729126,
2595
+ 0.7911741137504578,
2596
+ 0.7972472310066223,
2597
+ 0.7907747626304626,
2598
+ 0.7992502450942993,
2599
+ 0.8035982251167297,
2600
+ 0.8046656250953674,
2601
+ 0.7930658459663391,
2602
+ 0.7929860949516296,
2603
+ 0.787872314453125,
2604
+ 0.7882214784622192,
2605
+ 0.7877181768417358,
2606
+ 0.7883991003036499,
2607
+ 0.7850110530853271,
2608
+ 0.7870573997497559,
2609
+ 0.7954106330871582,
2610
+ 0.7934085726737976,
2611
+ 0.799730122089386,
2612
+ 0.798046350479126,
2613
+ 0.8017841577529907,
2614
+ 0.8003692626953125,
2615
+ 0.792293906211853,
2616
+ 0.7962099313735962,
2617
+ 0.790295422077179,
2618
+ 0.8046448230743408,
2619
+ 0.8004266023635864,
2620
+ 0.7991622090339661,
2621
+ 0.79413241147995,
2622
+ 0.7990755438804626,
2623
+ 0.7861338257789612,
2624
+ 0.7960496544837952,
2625
+ 0.7983429431915283,
2626
+ 0.8034367561340332,
2627
+ 0.8036667704582214,
2628
+ 0.799144983291626,
2629
+ 0.7991792559623718,
2630
+ 0.804478645324707,
2631
+ 0.7942060232162476,
2632
+ 0.8075823783874512,
2633
+ 0.7897612452507019,
2634
+ 0.7835730314254761,
2635
+ 0.8049824237823486,
2636
+ 0.8000618815422058,
2637
+ 0.7926018238067627,
2638
+ 0.7908400297164917,
2639
+ 0.7976245284080505,
2640
+ 0.7906723618507385,
2641
+ 0.7968568205833435,
2642
+ 0.7954583764076233,
2643
+ 0.791078507900238,
2644
+ 0.8008334040641785,
2645
+ 0.796187698841095,
2646
+ 0.7969461679458618,
2647
+ 0.8008314967155457,
2648
+ 0.7972971200942993,
2649
+ 0.8039695024490356,
2650
+ 0.7881865501403809,
2651
+ 0.7970934510231018,
2652
+ 0.7953763008117676,
2653
+ 0.7908539175987244,
2654
+ 0.7999783158302307,
2655
+ 0.7939040064811707,
2656
+ 0.803806722164154,
2657
+ 0.8060909509658813,
2658
+ 0.802250862121582,
2659
+ 0.802123486995697,
2660
+ 0.7977662086486816,
2661
+ 0.7993893623352051,
2662
+ 0.7932828068733215,
2663
+ 0.8000546097755432,
2664
+ 0.8017218112945557,
2665
+ 0.7946122288703918,
2666
+ 0.806290328502655,
2667
+ 0.8053789138793945,
2668
+ 0.8031377792358398,
2669
+ 0.7863205671310425,
2670
+ 0.8008454442024231,
2671
+ 0.8027139902114868,
2672
+ 0.8051202297210693,
2673
+ 0.7934883832931519,
2674
+ 0.7962650656700134,
2675
+ 0.8001505136489868,
2676
+ 0.7914612889289856,
2677
+ 0.8026747703552246,
2678
+ 0.8036207556724548,
2679
+ 0.7931725978851318,
2680
+ 0.7940815091133118,
2681
+ 0.7971001863479614,
2682
+ 0.8027101755142212,
2683
+ 0.8018590211868286,
2684
+ 0.7956169843673706,
2685
+ 0.7876347303390503,
2686
+ 0.7950250506401062,
2687
+ 0.7975083589553833,
2688
+ 0.7964375019073486,
2689
+ 0.7970805764198303,
2690
+ 0.8005492091178894,
2691
+ 0.8000859618186951,
2692
+ 0.7994321584701538,
2693
+ 0.8001355528831482,
2694
+ 0.7941935658454895,
2695
+ 0.7981811165809631,
2696
+ 0.8006388545036316,
2697
+ 0.7972341775894165,
2698
+ 0.7969669699668884,
2699
+ 0.8039753437042236,
2700
+ 0.7971090078353882,
2701
+ 0.8063727617263794,
2702
+ 0.7995895743370056,
2703
+ 0.8033715486526489,
2704
+ 0.7919684052467346,
2705
+ 0.7930009365081787,
2706
+ 0.7978013753890991,
2707
+ 0.806435763835907,
2708
+ 0.8024082183837891,
2709
+ 0.8016678690910339,
2710
+ 0.8011614084243774,
2711
+ 0.801215410232544,
2712
+ 0.7884605526924133,
2713
+ 0.8025373220443726,
2714
+ 0.7950789332389832,
2715
+ 0.80135178565979,
2716
+ 0.7933700680732727,
2717
+ 0.7983942627906799,
2718
+ 0.7996354699134827,
2719
+ 0.7948839664459229,
2720
+ 0.7952159643173218,
2721
+ 0.8063079714775085,
2722
+ 0.7857150435447693,
2723
+ 0.7978353500366211,
2724
+ 0.7873796820640564,
2725
+ 0.8000332713127136,
2726
+ 0.7896586656570435,
2727
+ 0.8018234968185425,
2728
+ 0.799655556678772,
2729
+ 0.8021906614303589,
2730
+ 0.7989509105682373,
2731
+ 0.7978494167327881,
2732
+ 0.8011058568954468,
2733
+ 0.7946699261665344,
2734
+ 0.8054010272026062,
2735
+ 0.7932813763618469,
2736
+ 0.8048378825187683,
2737
+ 0.7952420115470886,
2738
+ 0.8112813830375671,
2739
+ 0.8032343983650208,
2740
+ 0.7949709296226501,
2741
+ 0.7962120771408081,
2742
+ 0.7885898947715759,
2743
+ 0.793817400932312,
2744
+ 0.8003668189048767,
2745
+ 0.8010197281837463,
2746
+ 0.8122022747993469,
2747
+ 0.8008105158805847,
2748
+ 0.7984515428543091,
2749
+ 0.7900108098983765,
2750
+ 0.7993916273117065,
2751
+ 0.7865229249000549,
2752
+ 0.7983468770980835,
2753
+ 0.8015194535255432,
2754
+ 0.7954760193824768,
2755
+ 0.7985826134681702,
2756
+ 0.7929995656013489,
2757
+ 0.7875266075134277,
2758
+ 0.7979189157485962,
2759
+ 0.7904607653617859,
2760
+ 0.7993051409721375,
2761
+ 0.7934956550598145,
2762
+ 0.7983698844909668,
2763
+ 0.8051109313964844,
2764
+ 0.8006250262260437,
2765
+ 0.7989180684089661,
2766
+ 0.7964933514595032,
2767
+ 0.8000892996788025,
2768
+ 0.7978593111038208,
2769
+ 0.7920774221420288,
2770
+ 0.7902945876121521,
2771
+ 0.7909536957740784,
2772
+ 0.7987961173057556,
2773
+ 0.799289882183075,
2774
+ 0.7983089089393616,
2775
+ 0.7998902797698975,
2776
+ 0.8033933043479919,
2777
+ 0.7820876240730286,
2778
+ 0.8042756915092468,
2779
+ 0.7930071949958801,
2780
+ 0.8089214563369751,
2781
+ 0.801613450050354,
2782
+ 0.8041139245033264,
2783
+ 0.8010267019271851,
2784
+ 0.8006775379180908,
2785
+ 0.8074858784675598,
2786
+ 0.8080219626426697,
2787
+ 0.7970201373100281,
2788
+ 0.794141411781311,
2789
+ 0.7883210778236389,
2790
+ 0.8015633225440979,
2791
+ 0.7860637307167053,
2792
+ 0.7929778099060059,
2793
+ 0.7907781004905701,
2794
+ 0.7963736057281494,
2795
+ 0.7848472595214844,
2796
+ 0.7896116375923157,
2797
+ 0.7933251261711121,
2798
+ 0.7978736758232117,
2799
+ 0.7997961044311523,
2800
+ 0.7920835018157959,
2801
+ 0.7915915250778198,
2802
+ 0.8001207113265991,
2803
+ 0.8012714385986328,
2804
+ 0.8020545244216919,
2805
+ 0.7954368591308594,
2806
+ 0.8060164451599121,
2807
+ 0.7975870966911316,
2808
+ 0.7939334511756897,
2809
+ 0.7935289144515991,
2810
+ 0.8064423203468323,
2811
+ 0.8008272647857666,
2812
+ 0.7954584956169128,
2813
+ 0.8002654910087585,
2814
+ 0.7979273796081543,
2815
+ 0.7927272915840149,
2816
+ 0.8036211133003235,
2817
+ 0.7995374202728271,
2818
+ 0.7940791845321655,
2819
+ 0.8003539443016052,
2820
+ 0.7996829152107239,
2821
+ 0.8024280071258545,
2822
+ 0.8024086952209473,
2823
+ 0.796108067035675,
2824
+ 0.7973204255104065,
2825
+ 0.7986012697219849,
2826
+ 0.8073111176490784,
2827
+ 0.7999396324157715,
2828
+ 0.7994345426559448,
2829
+ 0.8033710718154907,
2830
+ 0.8056108951568604,
2831
+ 0.7956414818763733,
2832
+ 0.8021970391273499,
2833
+ 0.8033990859985352,
2834
+ 0.8052458167076111,
2835
+ 0.7941908240318298,
2836
+ 0.7944352626800537,
2837
+ 0.787864089012146,
2838
+ 0.7995699644088745,
2839
+ 0.7988098859786987,
2840
+ 0.7998178005218506,
2841
+ 0.79910808801651,
2842
+ 0.7948197722434998,
2843
+ 0.8021507859230042,
2844
+ 0.7981113195419312,
2845
+ 0.7951620817184448,
2846
+ 0.7897772789001465,
2847
+ 0.7990452647209167,
2848
+ 0.7878296375274658,
2849
+ 0.8034278154373169,
2850
+ 0.8014630079269409,
2851
+ 0.7999909520149231,
2852
+ 0.7978907823562622,
2853
+ 0.8037561178207397,
2854
+ 0.808612585067749,
2855
+ 0.8081970810890198,
2856
+ 0.8051478862762451,
2857
+ 0.8016441464424133,
2858
+ 0.8058562874794006,
2859
+ 0.8033499717712402,
2860
+ 0.7903715372085571,
2861
+ 0.7925822138786316,
2862
+ 0.7917062044143677,
2863
+ 0.7909647822380066,
2864
+ 0.8110974431037903,
2865
+ 0.7887336611747742,
2866
+ 0.7921378016471863,
2867
+ 0.8050724267959595,
2868
+ 0.7993263602256775,
2869
+ 0.8044676780700684,
2870
+ 0.7953449487686157,
2871
+ 0.788439929485321,
2872
+ 0.79472815990448,
2873
+ 0.801843523979187,
2874
+ 0.7988486289978027,
2875
+ 0.7973978519439697,
2876
+ 0.799325704574585,
2877
+ 0.7955015897750854,
2878
+ 0.8005428314208984,
2879
+ 0.7923813462257385,
2880
+ 0.7949562668800354,
2881
+ 0.7981757521629333,
2882
+ 0.7938407063484192,
2883
+ 0.7972332835197449,
2884
+ 0.7954077124595642,
2885
+ 0.788375735282898,
2886
+ 0.7959641218185425,
2887
+ 0.7927561402320862,
2888
+ 0.7894996404647827,
2889
+ 0.8039636015892029,
2890
+ 0.7979754209518433,
2891
+ 0.8001962304115295,
2892
+ 0.7961871027946472,
2893
+ 0.8089696168899536,
2894
+ 0.801398515701294,
2895
+ 0.7986412644386292,
2896
+ 0.7982572913169861,
2897
+ 0.7945507764816284,
2898
+ 0.7991475462913513,
2899
+ 0.7916730642318726,
2900
+ 0.7912114262580872,
2901
+ 0.8005532026290894,
2902
+ 0.7983664870262146,
2903
+ 0.7986092567443848,
2904
+ 0.8002131581306458,
2905
+ 0.8050693869590759,
2906
+ 0.799746036529541,
2907
+ 0.7943214178085327,
2908
+ 0.8011695742607117,
2909
+ 0.7915356755256653,
2910
+ 0.8029834032058716,
2911
+ 0.7939420938491821,
2912
+ 0.8014740943908691,
2913
+ 0.8094484806060791,
2914
+ 0.8069170117378235,
2915
+ 0.7991658449172974,
2916
+ 0.8103942275047302,
2917
+ 0.8034322261810303,
2918
+ 0.8044137358665466,
2919
+ 0.8038179874420166,
2920
+ 0.7987497448921204,
2921
+ 0.791242241859436,
2922
+ 0.7975523471832275,
2923
+ 0.7956879734992981,
2924
+ 0.8097357749938965,
2925
+ 0.8014092445373535,
2926
+ 0.7961965799331665,
2927
+ 0.8083299994468689,
2928
+ 0.8071627020835876,
2929
+ 0.8007317781448364,
2930
+ 0.7896139025688171,
2931
+ 0.7956864833831787,
2932
+ 0.7976240515708923,
2933
+ 0.8090100884437561,
2934
+ 0.8003138303756714,
2935
+ 0.7953689098358154,
2936
+ 0.8039724826812744,
2937
+ 0.7945656776428223,
2938
+ 0.7890315651893616,
2939
+ 0.7873905897140503,
2940
+ 0.7988768219947815,
2941
+ 0.7966490983963013,
2942
+ 0.7938641905784607,
2943
+ 0.7842219471931458,
2944
+ 0.7966731190681458,
2945
+ 0.7940850853919983,
2946
+ 0.7907634973526001,
2947
+ 0.7966724634170532,
2948
+ 0.7976168394088745,
2949
+ 0.7887162566184998,
2950
+ 0.7907418012619019,
2951
+ 0.7930704355239868,
2952
+ 0.7884894013404846,
2953
+ 0.781485378742218,
2954
+ 0.7972329258918762,
2955
+ 0.7893723249435425,
2956
+ 0.8039938807487488,
2957
+ 0.7973654270172119,
2958
+ 0.7894910573959351,
2959
+ 0.7865501642227173,
2960
+ 0.7964573502540588,
2961
+ 0.7978603839874268,
2962
+ 0.7899922132492065,
2963
+ 0.8018480539321899,
2964
+ 0.791337788105011,
2965
+ 0.7952908277511597,
2966
+ 0.7938324809074402,
2967
+ 0.7919495701789856,
2968
+ 0.7965097427368164,
2969
+ 0.793317437171936,
2970
+ 0.7922444343566895,
2971
+ 0.7957722544670105,
2972
+ 0.7982227802276611,
2973
+ 0.7991966009140015,
2974
+ 0.7910478115081787,
2975
+ 0.7880655527114868,
2976
+ 0.803864061832428,
2977
+ 0.7941903471946716,
2978
+ 0.7996991872787476,
2979
+ 0.8109850287437439,
2980
+ 0.8002654910087585,
2981
+ 0.8069983124732971,
2982
+ 0.7978485822677612,
2983
+ 0.7902695536613464,
2984
+ 0.7910034656524658,
2985
+ 0.7957417964935303,
2986
+ 0.7941874861717224,
2987
+ 0.7953827381134033,
2988
+ 0.7896842360496521,
2989
+ 0.7966147065162659,
2990
+ 0.7936601638793945,
2991
+ 0.7956238985061646,
2992
+ 0.8005309104919434,
2993
+ 0.7882457971572876,
2994
+ 0.7963081002235413,
2995
+ 0.8061009645462036,
2996
+ 0.7818239331245422,
2997
+ 0.806543231010437,
2998
+ 0.7968836426734924,
2999
+ 0.7974655032157898,
3000
+ 0.7975425720214844,
3001
+ 0.7899989485740662,
3002
+ 0.7922504544258118,
3003
+ 0.7966790199279785,
3004
+ 0.8004644513130188,
3005
+ 0.8058133721351624,
3006
+ 0.7962104082107544,
3007
+ 0.7963234782218933,
3008
+ 0.7984461188316345,
3009
+ 0.8050974607467651,
3010
+ 0.7954741716384888,
3011
+ 0.8099026083946228,
3012
+ 0.7951349020004272,
3013
+ 0.7992669939994812,
3014
+ 0.8027273416519165,
3015
+ 0.8057215213775635,
3016
+ 0.7932024598121643,
3017
+ 0.8000044822692871,
3018
+ 0.8015111684799194,
3019
+ 0.8036875128746033,
3020
+ 0.7959669232368469,
3021
+ 0.8064842224121094,
3022
+ 0.8055188655853271,
3023
+ 0.8065362572669983,
3024
+ 0.8028650879859924,
3025
+ 0.7921133637428284,
3026
+ 0.8060118556022644,
3027
+ 0.8084489107131958,
3028
+ 0.798332691192627,
3029
+ 0.7989956140518188,
3030
+ 0.7907153964042664,
3031
+ 0.7899537086486816,
3032
+ 0.8000969886779785,
3033
+ 0.79362553358078,
3034
+ 0.7983057498931885,
3035
+ 0.7929524779319763
3036
+ ],
3037
+ "average_density": 0.7971886396408081,
3038
+ "density_deviation": 0.010188639640808073,
3039
+ "reference_density": 0.787,
3040
+ "failed": false,
3041
+ "score": 1.0
3042
+ }
3043
+ ],
3044
+ "avg_density_deviation": 0.5531486591249705
3045
+ }
MACE-MP_ext/solvent_radial_distribution/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/stability/.__dir_placeholder ADDED
File without changes
MACE-MP_ext/stability/result.json CHANGED
@@ -1,76 +1,85 @@
1
  {
 
2
  "score": 1.0,
3
  "structure_results": [
4
  {
5
  "structure_name": "Small_molecule_HCNO",
6
  "description": "SMall molecule (HCNO)",
7
- "num_frames": 1000,
8
  "num_steps": 100000,
9
  "exploded_frame": -1,
10
  "drift_frame": -1,
 
11
  "score": 1.0
12
  },
13
  {
14
  "structure_name": "Small_molecule_Sulfur",
15
  "description": "Small molecule (contains Sulfur)",
16
- "num_frames": 1000,
17
  "num_steps": 100000,
18
  "exploded_frame": -1,
19
  "drift_frame": -1,
 
20
  "score": 1.0
21
  },
22
  {
23
  "structure_name": "Small_molecule_Halogen",
24
  "description": "Small molecule (contains Halogens)",
25
- "num_frames": 1000,
26
  "num_steps": 100000,
27
  "exploded_frame": -1,
28
  "drift_frame": -1,
 
29
  "score": 1.0
30
  },
31
  {
32
  "structure_name": "Peptide_HCNO",
33
  "description": "Neurotensin in vacuum (PDB: 2LNF)",
34
- "num_frames": 1000,
35
  "num_steps": 100000,
36
  "exploded_frame": -1,
37
  "drift_frame": -1,
 
38
  "score": 1.0
39
  },
40
  {
41
  "structure_name": "Peptide_cys",
42
  "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)",
43
- "num_frames": 1000,
44
  "num_steps": 100000,
45
  "exploded_frame": -1,
46
  "drift_frame": -1,
 
47
  "score": 1.0
48
  },
49
  {
50
  "structure_name": "Protein",
51
  "description": "Protein structure in vacuum (PDB: 1A7M)",
52
- "num_frames": 1000,
53
  "num_steps": 100000,
54
  "exploded_frame": -1,
55
  "drift_frame": -1,
 
56
  "score": 1.0
57
  },
58
  {
59
  "structure_name": "Peptide_solvated",
60
  "description": "Solvated Oxytocin (PDB: 7OFG)",
61
- "num_frames": 1000,
62
  "num_steps": 100000,
63
  "exploded_frame": -1,
64
  "drift_frame": -1,
 
65
  "score": 1.0
66
  },
67
  {
68
  "structure_name": "Peptide_solvated_ions",
69
  "description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)",
70
- "num_frames": 1000,
71
  "num_steps": 100000,
72
  "exploded_frame": -1,
73
  "drift_frame": -1,
 
74
  "score": 1.0
75
  }
76
  ]
 
1
  {
2
+ "failed": false,
3
  "score": 1.0,
4
  "structure_results": [
5
  {
6
  "structure_name": "Small_molecule_HCNO",
7
  "description": "SMall molecule (HCNO)",
8
+ "num_frames": 1001,
9
  "num_steps": 100000,
10
  "exploded_frame": -1,
11
  "drift_frame": -1,
12
+ "failed": false,
13
  "score": 1.0
14
  },
15
  {
16
  "structure_name": "Small_molecule_Sulfur",
17
  "description": "Small molecule (contains Sulfur)",
18
+ "num_frames": 1001,
19
  "num_steps": 100000,
20
  "exploded_frame": -1,
21
  "drift_frame": -1,
22
+ "failed": false,
23
  "score": 1.0
24
  },
25
  {
26
  "structure_name": "Small_molecule_Halogen",
27
  "description": "Small molecule (contains Halogens)",
28
+ "num_frames": 1001,
29
  "num_steps": 100000,
30
  "exploded_frame": -1,
31
  "drift_frame": -1,
32
+ "failed": false,
33
  "score": 1.0
34
  },
35
  {
36
  "structure_name": "Peptide_HCNO",
37
  "description": "Neurotensin in vacuum (PDB: 2LNF)",
38
+ "num_frames": 1001,
39
  "num_steps": 100000,
40
  "exploded_frame": -1,
41
  "drift_frame": -1,
42
+ "failed": false,
43
  "score": 1.0
44
  },
45
  {
46
  "structure_name": "Peptide_cys",
47
  "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)",
48
+ "num_frames": 1001,
49
  "num_steps": 100000,
50
  "exploded_frame": -1,
51
  "drift_frame": -1,
52
+ "failed": false,
53
  "score": 1.0
54
  },
55
  {
56
  "structure_name": "Protein",
57
  "description": "Protein structure in vacuum (PDB: 1A7M)",
58
+ "num_frames": 1001,
59
  "num_steps": 100000,
60
  "exploded_frame": -1,
61
  "drift_frame": -1,
62
+ "failed": false,
63
  "score": 1.0
64
  },
65
  {
66
  "structure_name": "Peptide_solvated",
67
  "description": "Solvated Oxytocin (PDB: 7OFG)",
68
+ "num_frames": 1001,
69
  "num_steps": 100000,
70
  "exploded_frame": -1,
71
  "drift_frame": -1,
72
+ "failed": false,
73
  "score": 1.0
74
  },
75
  {
76
  "structure_name": "Peptide_solvated_ions",
77
  "description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)",
78
+ "num_frames": 1001,
79
  "num_steps": 100000,
80
  "exploded_frame": -1,
81
  "drift_frame": -1,
82
+ "failed": false,
83
  "score": 1.0
84
  }
85
  ]
MACE-MP_ext/tautomers/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-MP_ext/water_density/result.json ADDED
@@ -0,0 +1,1010 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.7341364409481128,
4
+ "densities": [
5
+ 0.9814580678939819,
6
+ 0.9336767196655273,
7
+ 0.9227694869041443,
8
+ 0.9173149466514587,
9
+ 0.918982744216919,
10
+ 0.9165279865264893,
11
+ 0.9162197113037109,
12
+ 0.9246634244918823,
13
+ 0.9204137325286865,
14
+ 0.9184409379959106,
15
+ 0.9184154868125916,
16
+ 0.9205411672592163,
17
+ 0.9154958128929138,
18
+ 0.912517786026001,
19
+ 0.9197987914085388,
20
+ 0.9221187829971313,
21
+ 0.9186647534370422,
22
+ 0.917998731136322,
23
+ 0.924052894115448,
24
+ 0.916161060333252,
25
+ 0.9101783037185669,
26
+ 0.9064832329750061,
27
+ 0.9162365794181824,
28
+ 0.899941623210907,
29
+ 0.905432403087616,
30
+ 0.9076021909713745,
31
+ 0.9097774624824524,
32
+ 0.90723717212677,
33
+ 0.9172462821006775,
34
+ 0.9125288724899292,
35
+ 0.9086403846740723,
36
+ 0.9082542061805725,
37
+ 0.9148551225662231,
38
+ 0.9124673008918762,
39
+ 0.919009268283844,
40
+ 0.9095592498779297,
41
+ 0.9125925302505493,
42
+ 0.908888578414917,
43
+ 0.9078564643859863,
44
+ 0.9048487544059753,
45
+ 0.9211378693580627,
46
+ 0.9087537527084351,
47
+ 0.9091894030570984,
48
+ 0.9131007194519043,
49
+ 0.9111058115959167,
50
+ 0.9150198101997375,
51
+ 0.9054362177848816,
52
+ 0.9090868234634399,
53
+ 0.912748396396637,
54
+ 0.8985416293144226,
55
+ 0.9111742377281189,
56
+ 0.9216320514678955,
57
+ 0.9108754992485046,
58
+ 0.9157262444496155,
59
+ 0.9070889353752136,
60
+ 0.9147903919219971,
61
+ 0.9093754291534424,
62
+ 0.9163424968719482,
63
+ 0.9107690453529358,
64
+ 0.9045926332473755,
65
+ 0.9090210199356079,
66
+ 0.9118465185165405,
67
+ 0.9178138971328735,
68
+ 0.9131893515586853,
69
+ 0.9132019281387329,
70
+ 0.9192015528678894,
71
+ 0.9056206941604614,
72
+ 0.9163764119148254,
73
+ 0.9159830808639526,
74
+ 0.91451096534729,
75
+ 0.9089602828025818,
76
+ 0.9124200344085693,
77
+ 0.9155651330947876,
78
+ 0.9187478423118591,
79
+ 0.9106114506721497,
80
+ 0.9151435494422913,
81
+ 0.9064088463783264,
82
+ 0.9118944406509399,
83
+ 0.9131370782852173,
84
+ 0.9152740836143494,
85
+ 0.9034398794174194,
86
+ 0.9111616015434265,
87
+ 0.9183058738708496,
88
+ 0.903809666633606,
89
+ 0.903740644454956,
90
+ 0.8975996971130371,
91
+ 0.9149523973464966,
92
+ 0.9107073545455933,
93
+ 0.9128391742706299,
94
+ 0.914706289768219,
95
+ 0.9001106023788452,
96
+ 0.9119732975959778,
97
+ 0.9083911180496216,
98
+ 0.9087150692939758,
99
+ 0.9087703824043274,
100
+ 0.9099351167678833,
101
+ 0.9165491461753845,
102
+ 0.9127402901649475,
103
+ 0.9114961624145508,
104
+ 0.92159104347229,
105
+ 0.9059770107269287,
106
+ 0.9245546460151672,
107
+ 0.9176509380340576,
108
+ 0.9065901041030884,
109
+ 0.9153278470039368,
110
+ 0.9103637337684631,
111
+ 0.9187068939208984,
112
+ 0.9172574877738953,
113
+ 0.9144917726516724,
114
+ 0.9069401621818542,
115
+ 0.9091118574142456,
116
+ 0.905556857585907,
117
+ 0.9049468636512756,
118
+ 0.9095281958580017,
119
+ 0.9151358604431152,
120
+ 0.9178769588470459,
121
+ 0.9152871966362,
122
+ 0.9081445932388306,
123
+ 0.9118276834487915,
124
+ 0.9116166234016418,
125
+ 0.9141321778297424,
126
+ 0.9056094288825989,
127
+ 0.9157407283782959,
128
+ 0.9129247069358826,
129
+ 0.9226136207580566,
130
+ 0.9064528942108154,
131
+ 0.9064993262290955,
132
+ 0.905655026435852,
133
+ 0.9112721085548401,
134
+ 0.9039576649665833,
135
+ 0.9143208265304565,
136
+ 0.9139757752418518,
137
+ 0.9069762229919434,
138
+ 0.911591649055481,
139
+ 0.909646213054657,
140
+ 0.9076398015022278,
141
+ 0.9069749116897583,
142
+ 0.9050037264823914,
143
+ 0.9095113277435303,
144
+ 0.9085686206817627,
145
+ 0.9089980125427246,
146
+ 0.9127559661865234,
147
+ 0.9141021370887756,
148
+ 0.9036730527877808,
149
+ 0.9093424081802368,
150
+ 0.9129965901374817,
151
+ 0.9092636108398438,
152
+ 0.91168612241745,
153
+ 0.9108843803405762,
154
+ 0.9147632122039795,
155
+ 0.9110148549079895,
156
+ 0.9111724495887756,
157
+ 0.9106349349021912,
158
+ 0.908909797668457,
159
+ 0.9092782139778137,
160
+ 0.9088607430458069,
161
+ 0.9002746343612671,
162
+ 0.9125646352767944,
163
+ 0.9152686595916748,
164
+ 0.9126337170600891,
165
+ 0.9135427474975586,
166
+ 0.9158325791358948,
167
+ 0.920782744884491,
168
+ 0.9070074558258057,
169
+ 0.9111109375953674,
170
+ 0.9187625646591187,
171
+ 0.9097176790237427,
172
+ 0.9087866544723511,
173
+ 0.9120745062828064,
174
+ 0.9130039811134338,
175
+ 0.9100367426872253,
176
+ 0.9168385863304138,
177
+ 0.9130516052246094,
178
+ 0.9214401841163635,
179
+ 0.917407214641571,
180
+ 0.9111964702606201,
181
+ 0.9100634455680847,
182
+ 0.903961718082428,
183
+ 0.905864953994751,
184
+ 0.9215236306190491,
185
+ 0.9134045243263245,
186
+ 0.9183021187782288,
187
+ 0.9093244671821594,
188
+ 0.9025025963783264,
189
+ 0.9047852754592896,
190
+ 0.9151078462600708,
191
+ 0.9062185287475586,
192
+ 0.9139952659606934,
193
+ 0.9112842082977295,
194
+ 0.9186482429504395,
195
+ 0.9147464632987976,
196
+ 0.9131638407707214,
197
+ 0.913619339466095,
198
+ 0.9094674587249756,
199
+ 0.917931854724884,
200
+ 0.9138438105583191,
201
+ 0.9195451736450195,
202
+ 0.9084389805793762,
203
+ 0.9124819040298462,
204
+ 0.9144769310951233,
205
+ 0.9175164699554443,
206
+ 0.9177621006965637,
207
+ 0.9112116098403931,
208
+ 0.9124010801315308,
209
+ 0.9127614498138428,
210
+ 0.9131168127059937,
211
+ 0.913873553276062,
212
+ 0.9116663336753845,
213
+ 0.9151398539543152,
214
+ 0.9150006771087646,
215
+ 0.9243022203445435,
216
+ 0.9238635301589966,
217
+ 0.9202280640602112,
218
+ 0.9204418659210205,
219
+ 0.9198270440101624,
220
+ 0.9219247698783875,
221
+ 0.91621333360672,
222
+ 0.9094710946083069,
223
+ 0.9175059199333191,
224
+ 0.9105984568595886,
225
+ 0.9127320647239685,
226
+ 0.9134650230407715,
227
+ 0.9141032099723816,
228
+ 0.9288046360015869,
229
+ 0.9104964733123779,
230
+ 0.9195534586906433,
231
+ 0.9155488014221191,
232
+ 0.9113397598266602,
233
+ 0.9108015298843384,
234
+ 0.9122515320777893,
235
+ 0.9123138189315796,
236
+ 0.9195461273193359,
237
+ 0.9134669899940491,
238
+ 0.9202120304107666,
239
+ 0.9073445796966553,
240
+ 0.9072746634483337,
241
+ 0.9200953245162964,
242
+ 0.9139345288276672,
243
+ 0.9183981418609619,
244
+ 0.9137400984764099,
245
+ 0.9224541187286377,
246
+ 0.9203599095344543,
247
+ 0.9153651595115662,
248
+ 0.9177596569061279,
249
+ 0.9174179434776306,
250
+ 0.9178495407104492,
251
+ 0.9113739728927612,
252
+ 0.914772629737854,
253
+ 0.9111849665641785,
254
+ 0.9246188402175903,
255
+ 0.9165695905685425,
256
+ 0.9199625849723816,
257
+ 0.9154098033905029,
258
+ 0.9203236103057861,
259
+ 0.9171710014343262,
260
+ 0.9160348176956177,
261
+ 0.9159711003303528,
262
+ 0.9051551222801208,
263
+ 0.9190758466720581,
264
+ 0.9233243465423584,
265
+ 0.9036224484443665,
266
+ 0.9176631569862366,
267
+ 0.9173296093940735,
268
+ 0.9230112433433533,
269
+ 0.9150173664093018,
270
+ 0.9088663458824158,
271
+ 0.9166389107704163,
272
+ 0.9160706996917725,
273
+ 0.9158851504325867,
274
+ 0.923469603061676,
275
+ 0.9099057912826538,
276
+ 0.9253258109092712,
277
+ 0.9122243523597717,
278
+ 0.9120091199874878,
279
+ 0.9162798523902893,
280
+ 0.9122925996780396,
281
+ 0.9115110635757446,
282
+ 0.9202843308448792,
283
+ 0.9160735011100769,
284
+ 0.9242511987686157,
285
+ 0.9088554382324219,
286
+ 0.9062556028366089,
287
+ 0.9187976717948914,
288
+ 0.9248256683349609,
289
+ 0.921684741973877,
290
+ 0.9182617664337158,
291
+ 0.9175658226013184,
292
+ 0.9125779271125793,
293
+ 0.9119962453842163,
294
+ 0.9169673919677734,
295
+ 0.9170721769332886,
296
+ 0.9207733869552612,
297
+ 0.9180111289024353,
298
+ 0.9239783883094788,
299
+ 0.9164707064628601,
300
+ 0.918513298034668,
301
+ 0.9208492636680603,
302
+ 0.9161686897277832,
303
+ 0.917276918888092,
304
+ 0.9185313582420349,
305
+ 0.9125849604606628,
306
+ 0.906284749507904,
307
+ 0.9118756651878357,
308
+ 0.9143148064613342,
309
+ 0.9179382920265198,
310
+ 0.9110184907913208,
311
+ 0.9070595502853394,
312
+ 0.9207075238227844,
313
+ 0.9112324714660645,
314
+ 0.9072848558425903,
315
+ 0.9087237119674683,
316
+ 0.9177336096763611,
317
+ 0.9170719385147095,
318
+ 0.9132902026176453,
319
+ 0.9119941592216492,
320
+ 0.9228560924530029,
321
+ 0.9092925786972046,
322
+ 0.9151095151901245,
323
+ 0.9130436182022095,
324
+ 0.914130687713623,
325
+ 0.9110199809074402,
326
+ 0.9102184772491455,
327
+ 0.9112522602081299,
328
+ 0.9188453555107117,
329
+ 0.920211672782898,
330
+ 0.910314679145813,
331
+ 0.9117472767829895,
332
+ 0.9122558236122131,
333
+ 0.9111197590827942,
334
+ 0.9107603430747986,
335
+ 0.9115427136421204,
336
+ 0.9143170714378357,
337
+ 0.9094849228858948,
338
+ 0.9176504611968994,
339
+ 0.9146915078163147,
340
+ 0.9130654335021973,
341
+ 0.9117092490196228,
342
+ 0.920070230960846,
343
+ 0.9079201221466064,
344
+ 0.9053449630737305,
345
+ 0.9095208048820496,
346
+ 0.9102073311805725,
347
+ 0.9192226529121399,
348
+ 0.9179649949073792,
349
+ 0.905685544013977,
350
+ 0.9194212555885315,
351
+ 0.9156020283699036,
352
+ 0.927810788154602,
353
+ 0.9180055856704712,
354
+ 0.9139298796653748,
355
+ 0.9149425625801086,
356
+ 0.9162783622741699,
357
+ 0.9098039865493774,
358
+ 0.9207858443260193,
359
+ 0.9166898727416992,
360
+ 0.9152781367301941,
361
+ 0.9263144731521606,
362
+ 0.9196827411651611,
363
+ 0.9145275950431824,
364
+ 0.9141339659690857,
365
+ 0.9193218946456909,
366
+ 0.9182339906692505,
367
+ 0.912710964679718,
368
+ 0.9161871075630188,
369
+ 0.9227284789085388,
370
+ 0.9163762927055359,
371
+ 0.9112634658813477,
372
+ 0.9178795218467712,
373
+ 0.9210183620452881,
374
+ 0.9201886057853699,
375
+ 0.9146984219551086,
376
+ 0.9142370223999023,
377
+ 0.9177100658416748,
378
+ 0.90225750207901,
379
+ 0.9117871522903442,
380
+ 0.9123040437698364,
381
+ 0.916681170463562,
382
+ 0.9169633984565735,
383
+ 0.9162098169326782,
384
+ 0.9218927025794983,
385
+ 0.9196953773498535,
386
+ 0.9158949255943298,
387
+ 0.9117882251739502,
388
+ 0.9062969088554382,
389
+ 0.90830397605896,
390
+ 0.9168205857276917,
391
+ 0.9211334586143494,
392
+ 0.91915363073349,
393
+ 0.9127549529075623,
394
+ 0.9259427785873413,
395
+ 0.9300136566162109,
396
+ 0.9167243242263794,
397
+ 0.9104810357093811,
398
+ 0.91930091381073,
399
+ 0.9164026975631714,
400
+ 0.9094771146774292,
401
+ 0.9103261232376099,
402
+ 0.9117294549942017,
403
+ 0.9213204979896545,
404
+ 0.918265700340271,
405
+ 0.9091767072677612,
406
+ 0.9152432680130005,
407
+ 0.9117645621299744,
408
+ 0.9240661263465881,
409
+ 0.9198617339134216,
410
+ 0.9103870391845703,
411
+ 0.9211984872817993,
412
+ 0.9311152100563049,
413
+ 0.9164334535598755,
414
+ 0.918059229850769,
415
+ 0.9194411039352417,
416
+ 0.9227659702301025,
417
+ 0.9189226031303406,
418
+ 0.9211567640304565,
419
+ 0.9268979430198669,
420
+ 0.9216325283050537,
421
+ 0.9259440898895264,
422
+ 0.9132157564163208,
423
+ 0.9189997315406799,
424
+ 0.9129554629325867,
425
+ 0.9116590619087219,
426
+ 0.914011538028717,
427
+ 0.911297619342804,
428
+ 0.9223482608795166,
429
+ 0.9156986474990845,
430
+ 0.9127371907234192,
431
+ 0.9021870493888855,
432
+ 0.9157992601394653,
433
+ 0.9216310381889343,
434
+ 0.9186747074127197,
435
+ 0.9156631827354431,
436
+ 0.9081237316131592,
437
+ 0.91114741563797,
438
+ 0.9165155291557312,
439
+ 0.9118394255638123,
440
+ 0.9223316311836243,
441
+ 0.9169963002204895,
442
+ 0.9104710817337036,
443
+ 0.9053241014480591,
444
+ 0.9047586917877197,
445
+ 0.9112905263900757,
446
+ 0.9127593636512756,
447
+ 0.9117212295532227,
448
+ 0.9084005951881409,
449
+ 0.9106537103652954,
450
+ 0.9082813858985901,
451
+ 0.9072173237800598,
452
+ 0.9180339574813843,
453
+ 0.916935920715332,
454
+ 0.9107381701469421,
455
+ 0.917545735836029,
456
+ 0.9135602712631226,
457
+ 0.9133914709091187,
458
+ 0.9154403209686279,
459
+ 0.9210950136184692,
460
+ 0.9235219955444336,
461
+ 0.9183906316757202,
462
+ 0.9156196117401123,
463
+ 0.9042828679084778,
464
+ 0.9114771485328674,
465
+ 0.9140415787696838,
466
+ 0.9257108569145203,
467
+ 0.9109981060028076,
468
+ 0.9194044470787048,
469
+ 0.9133585095405579,
470
+ 0.9084653258323669,
471
+ 0.9136929512023926,
472
+ 0.9098050594329834,
473
+ 0.9127840995788574,
474
+ 0.9185359477996826,
475
+ 0.9132895469665527,
476
+ 0.9176657795906067,
477
+ 0.9160667061805725,
478
+ 0.9216035604476929,
479
+ 0.9118449091911316,
480
+ 0.9174256920814514,
481
+ 0.9086840748786926,
482
+ 0.9136244654655457,
483
+ 0.9096430540084839,
484
+ 0.9161569476127625,
485
+ 0.9213503003120422,
486
+ 0.9139793515205383,
487
+ 0.9242740273475647,
488
+ 0.9234896302223206,
489
+ 0.9237368702888489,
490
+ 0.9070186614990234,
491
+ 0.9117133617401123,
492
+ 0.9129587411880493,
493
+ 0.9233518838882446,
494
+ 0.9196387529373169,
495
+ 0.9090288877487183,
496
+ 0.9180924296379089,
497
+ 0.9209093451499939,
498
+ 0.9154539108276367,
499
+ 0.9141039252281189,
500
+ 0.9167713522911072,
501
+ 0.9202151298522949,
502
+ 0.9180877804756165,
503
+ 0.9085440635681152,
504
+ 0.9148151278495789,
505
+ 0.91396564245224,
506
+ 0.9141390323638916,
507
+ 0.9171490669250488,
508
+ 0.9120640158653259,
509
+ 0.9194847941398621,
510
+ 0.9152215123176575,
511
+ 0.9135717749595642,
512
+ 0.9081354141235352,
513
+ 0.911960780620575,
514
+ 0.9133827090263367,
515
+ 0.9131283760070801,
516
+ 0.9130268096923828,
517
+ 0.9121520519256592,
518
+ 0.9169144034385681,
519
+ 0.9142903089523315,
520
+ 0.9103512763977051,
521
+ 0.9152591824531555,
522
+ 0.9111589789390564,
523
+ 0.9143698215484619,
524
+ 0.9206621050834656,
525
+ 0.9182209372520447,
526
+ 0.9104710817337036,
527
+ 0.922315776348114,
528
+ 0.9140713214874268,
529
+ 0.9169342517852783,
530
+ 0.9087016582489014,
531
+ 0.9130486249923706,
532
+ 0.9113144278526306,
533
+ 0.9160561561584473,
534
+ 0.9075816869735718,
535
+ 0.9148571491241455,
536
+ 0.9164605736732483,
537
+ 0.9153101444244385,
538
+ 0.9177069067955017,
539
+ 0.9145216345787048,
540
+ 0.9142310619354248,
541
+ 0.9111654758453369,
542
+ 0.9154881238937378,
543
+ 0.9203267693519592,
544
+ 0.9095118641853333,
545
+ 0.9106956124305725,
546
+ 0.9153788685798645,
547
+ 0.9195111393928528,
548
+ 0.9107086062431335,
549
+ 0.9136040806770325,
550
+ 0.8996743559837341,
551
+ 0.9111049771308899,
552
+ 0.9131190776824951,
553
+ 0.9063629508018494,
554
+ 0.9120940566062927,
555
+ 0.9095095992088318,
556
+ 0.9069668054580688,
557
+ 0.9068734645843506,
558
+ 0.9140191674232483,
559
+ 0.9130463004112244,
560
+ 0.913679838180542,
561
+ 0.9072737097740173,
562
+ 0.9114624261856079,
563
+ 0.9088588356971741,
564
+ 0.911575973033905,
565
+ 0.9171531796455383,
566
+ 0.9035915732383728,
567
+ 0.910567045211792,
568
+ 0.9162951111793518,
569
+ 0.9163467288017273,
570
+ 0.9123310446739197,
571
+ 0.9104499220848083,
572
+ 0.9116677045822144,
573
+ 0.9100280404090881,
574
+ 0.9144815802574158,
575
+ 0.9138968586921692,
576
+ 0.9166243672370911,
577
+ 0.9121079444885254,
578
+ 0.9166728258132935,
579
+ 0.9142164587974548,
580
+ 0.9121924638748169,
581
+ 0.91114741563797,
582
+ 0.9067745804786682,
583
+ 0.9156891107559204,
584
+ 0.924232006072998,
585
+ 0.9124991297721863,
586
+ 0.9140412211418152,
587
+ 0.9130954742431641,
588
+ 0.9139994382858276,
589
+ 0.9148561358451843,
590
+ 0.9145600199699402,
591
+ 0.9128391742706299,
592
+ 0.9135322570800781,
593
+ 0.8977561593055725,
594
+ 0.911727249622345,
595
+ 0.9163919687271118,
596
+ 0.9267306923866272,
597
+ 0.9165359735488892,
598
+ 0.9175317883491516,
599
+ 0.9130403399467468,
600
+ 0.9147724509239197,
601
+ 0.9093098640441895,
602
+ 0.9244311451911926,
603
+ 0.9098267555236816,
604
+ 0.9033864140510559,
605
+ 0.9195192456245422,
606
+ 0.9161379933357239,
607
+ 0.9104970693588257,
608
+ 0.9113690257072449,
609
+ 0.9208664894104004,
610
+ 0.9102591872215271,
611
+ 0.9113808274269104,
612
+ 0.9156699776649475,
613
+ 0.9102622270584106,
614
+ 0.9187265634536743,
615
+ 0.9166853427886963,
616
+ 0.9178511500358582,
617
+ 0.9194909930229187,
618
+ 0.9244744181632996,
619
+ 0.9204348921775818,
620
+ 0.9071322083473206,
621
+ 0.9188727140426636,
622
+ 0.9191493391990662,
623
+ 0.9167013764381409,
624
+ 0.9157530665397644,
625
+ 0.9117152690887451,
626
+ 0.9198238849639893,
627
+ 0.9149284958839417,
628
+ 0.9167943000793457,
629
+ 0.9193748235702515,
630
+ 0.9130582809448242,
631
+ 0.9152907729148865,
632
+ 0.9090414047241211,
633
+ 0.9107803106307983,
634
+ 0.9119613766670227,
635
+ 0.9141064882278442,
636
+ 0.92206871509552,
637
+ 0.9146683812141418,
638
+ 0.9175112843513489,
639
+ 0.9116342663764954,
640
+ 0.9107823967933655,
641
+ 0.9187207221984863,
642
+ 0.9207819104194641,
643
+ 0.9145849943161011,
644
+ 0.9131919145584106,
645
+ 0.9126752018928528,
646
+ 0.9093959331512451,
647
+ 0.9157590866088867,
648
+ 0.91949063539505,
649
+ 0.9136815071105957,
650
+ 0.9195507168769836,
651
+ 0.9147443771362305,
652
+ 0.921953558921814,
653
+ 0.9185658693313599,
654
+ 0.9098438620567322,
655
+ 0.9180931448936462,
656
+ 0.9186391234397888,
657
+ 0.9253281354904175,
658
+ 0.9161500334739685,
659
+ 0.9156959056854248,
660
+ 0.9074602127075195,
661
+ 0.9174120426177979,
662
+ 0.9112652540206909,
663
+ 0.9176895022392273,
664
+ 0.9149039387702942,
665
+ 0.9161806702613831,
666
+ 0.9157403111457825,
667
+ 0.9140228629112244,
668
+ 0.9211944341659546,
669
+ 0.9263754487037659,
670
+ 0.9142539501190186,
671
+ 0.9296693205833435,
672
+ 0.9166229963302612,
673
+ 0.9227768778800964,
674
+ 0.9174559116363525,
675
+ 0.9136881828308105,
676
+ 0.9212568998336792,
677
+ 0.9172248840332031,
678
+ 0.9107018113136292,
679
+ 0.9162005186080933,
680
+ 0.9180604815483093,
681
+ 0.9148238301277161,
682
+ 0.9189363121986389,
683
+ 0.9177808165550232,
684
+ 0.912145733833313,
685
+ 0.9205864667892456,
686
+ 0.9148052334785461,
687
+ 0.913077175617218,
688
+ 0.9289692044258118,
689
+ 0.9119164943695068,
690
+ 0.9222155809402466,
691
+ 0.9227724671363831,
692
+ 0.9010369181632996,
693
+ 0.9190999269485474,
694
+ 0.9060718417167664,
695
+ 0.9182539582252502,
696
+ 0.9136472344398499,
697
+ 0.9215323328971863,
698
+ 0.9161159992218018,
699
+ 0.9131234884262085,
700
+ 0.9077734351158142,
701
+ 0.9137135744094849,
702
+ 0.9181407690048218,
703
+ 0.9162905812263489,
704
+ 0.9265696406364441,
705
+ 0.9179370403289795,
706
+ 0.925262451171875,
707
+ 0.9019315242767334,
708
+ 0.9214612245559692,
709
+ 0.924355149269104,
710
+ 0.9125690460205078,
711
+ 0.918203592300415,
712
+ 0.9239312410354614,
713
+ 0.9167622923851013,
714
+ 0.9160891771316528,
715
+ 0.9167250990867615,
716
+ 0.9198465347290039,
717
+ 0.9181979298591614,
718
+ 0.9160448312759399,
719
+ 0.9127230644226074,
720
+ 0.9222670197486877,
721
+ 0.9146753549575806,
722
+ 0.924429714679718,
723
+ 0.920859694480896,
724
+ 0.9273870587348938,
725
+ 0.9156203866004944,
726
+ 0.9121018052101135,
727
+ 0.9212520718574524,
728
+ 0.9219252467155457,
729
+ 0.9233654141426086,
730
+ 0.9277408123016357,
731
+ 0.9284208416938782,
732
+ 0.9198733568191528,
733
+ 0.9254034757614136,
734
+ 0.9274744391441345,
735
+ 0.9195825457572937,
736
+ 0.9168538451194763,
737
+ 0.9217668175697327,
738
+ 0.9258929491043091,
739
+ 0.917538583278656,
740
+ 0.9237215518951416,
741
+ 0.9193745255470276,
742
+ 0.913017988204956,
743
+ 0.9269331693649292,
744
+ 0.9260393381118774,
745
+ 0.9204249978065491,
746
+ 0.9220597743988037,
747
+ 0.9039883613586426,
748
+ 0.9191835522651672,
749
+ 0.9229803085327148,
750
+ 0.9244834780693054,
751
+ 0.9176284074783325,
752
+ 0.9204509258270264,
753
+ 0.9191061854362488,
754
+ 0.9231706261634827,
755
+ 0.9187555313110352,
756
+ 0.9210324287414551,
757
+ 0.91309654712677,
758
+ 0.9128862023353577,
759
+ 0.9131156802177429,
760
+ 0.9272586107254028,
761
+ 0.9132441282272339,
762
+ 0.9203017354011536,
763
+ 0.9177701473236084,
764
+ 0.9185456037521362,
765
+ 0.9059220552444458,
766
+ 0.9102616906166077,
767
+ 0.9154305458068848,
768
+ 0.9196503758430481,
769
+ 0.920788049697876,
770
+ 0.9175592660903931,
771
+ 0.9114298224449158,
772
+ 0.92046058177948,
773
+ 0.9155463576316833,
774
+ 0.9216220378875732,
775
+ 0.9170917868614197,
776
+ 0.9214341640472412,
777
+ 0.9186239242553711,
778
+ 0.9135764241218567,
779
+ 0.9182140827178955,
780
+ 0.9222228527069092,
781
+ 0.9213603138923645,
782
+ 0.9083035588264465,
783
+ 0.9220976233482361,
784
+ 0.9187702536582947,
785
+ 0.9223413467407227,
786
+ 0.9220919013023376,
787
+ 0.9169334173202515,
788
+ 0.9152572751045227,
789
+ 0.922476053237915,
790
+ 0.9141570925712585,
791
+ 0.9140844941139221,
792
+ 0.9194139838218689,
793
+ 0.9163843393325806,
794
+ 0.9173927307128906,
795
+ 0.912976861000061,
796
+ 0.9238832592964172,
797
+ 0.9196016192436218,
798
+ 0.9157483577728271,
799
+ 0.9077354669570923,
800
+ 0.9227097034454346,
801
+ 0.9077523946762085,
802
+ 0.9171749353408813,
803
+ 0.9188611507415771,
804
+ 0.9245910048484802,
805
+ 0.9203036427497864,
806
+ 0.9120783805847168,
807
+ 0.9192104935646057,
808
+ 0.9242991209030151,
809
+ 0.924002468585968,
810
+ 0.9145952463150024,
811
+ 0.9243260025978088,
812
+ 0.9151973128318787,
813
+ 0.9185919761657715,
814
+ 0.9132354855537415,
815
+ 0.9170883297920227,
816
+ 0.9095665216445923,
817
+ 0.9157886505126953,
818
+ 0.8995299935340881,
819
+ 0.9175431728363037,
820
+ 0.9198633432388306,
821
+ 0.919023871421814,
822
+ 0.910269558429718,
823
+ 0.9217186570167542,
824
+ 0.9148421287536621,
825
+ 0.9177262783050537,
826
+ 0.9185364842414856,
827
+ 0.9146475195884705,
828
+ 0.9204537272453308,
829
+ 0.91841721534729,
830
+ 0.911716103553772,
831
+ 0.9167239665985107,
832
+ 0.9198178648948669,
833
+ 0.9067047834396362,
834
+ 0.9237710237503052,
835
+ 0.9123923778533936,
836
+ 0.9159299731254578,
837
+ 0.9195057153701782,
838
+ 0.9218993782997131,
839
+ 0.9242066740989685,
840
+ 0.9108047485351562,
841
+ 0.9125577807426453,
842
+ 0.9128945469856262,
843
+ 0.9261794090270996,
844
+ 0.9208878874778748,
845
+ 0.9155950546264648,
846
+ 0.9212499856948853,
847
+ 0.9086518287658691,
848
+ 0.9187099933624268,
849
+ 0.9132832288742065,
850
+ 0.9149274230003357,
851
+ 0.9140805602073669,
852
+ 0.9170746803283691,
853
+ 0.9094249606132507,
854
+ 0.9094816446304321,
855
+ 0.9206693768501282,
856
+ 0.9142188429832458,
857
+ 0.9219300150871277,
858
+ 0.9143296480178833,
859
+ 0.9207943677902222,
860
+ 0.9141966104507446,
861
+ 0.9162091612815857,
862
+ 0.9201353788375854,
863
+ 0.9171258807182312,
864
+ 0.9096885323524475,
865
+ 0.9137938618659973,
866
+ 0.9123787879943848,
867
+ 0.9168121218681335,
868
+ 0.9143710136413574,
869
+ 0.920837938785553,
870
+ 0.9181753993034363,
871
+ 0.9230079054832458,
872
+ 0.9150867462158203,
873
+ 0.9164555668830872,
874
+ 0.9249251484870911,
875
+ 0.9270399212837219,
876
+ 0.9150632619857788,
877
+ 0.9143446683883667,
878
+ 0.9077085256576538,
879
+ 0.9172578454017639,
880
+ 0.9195804595947266,
881
+ 0.9166417121887207,
882
+ 0.9163718819618225,
883
+ 0.9171705842018127,
884
+ 0.9203090667724609,
885
+ 0.9129744172096252,
886
+ 0.9178202748298645,
887
+ 0.9242508411407471,
888
+ 0.9169954061508179,
889
+ 0.9164820909500122,
890
+ 0.912169873714447,
891
+ 0.9053622484207153,
892
+ 0.9171835780143738,
893
+ 0.9082804918289185,
894
+ 0.9381375908851624,
895
+ 0.9192385077476501,
896
+ 0.9148200750350952,
897
+ 0.9274344444274902,
898
+ 0.926192581653595,
899
+ 0.9155762791633606,
900
+ 0.9014599919319153,
901
+ 0.9197633266448975,
902
+ 0.9132710695266724,
903
+ 0.9224750399589539,
904
+ 0.922749936580658,
905
+ 0.914085865020752,
906
+ 0.9190053939819336,
907
+ 0.9180006980895996,
908
+ 0.9175199270248413,
909
+ 0.9139174818992615,
910
+ 0.929012656211853,
911
+ 0.9182988405227661,
912
+ 0.9189496636390686,
913
+ 0.9150466322898865,
914
+ 0.9197284579277039,
915
+ 0.9144730567932129,
916
+ 0.9121018648147583,
917
+ 0.9131866693496704,
918
+ 0.9267956018447876,
919
+ 0.9181488752365112,
920
+ 0.9147878885269165,
921
+ 0.917047381401062,
922
+ 0.9132452607154846,
923
+ 0.9108487963676453,
924
+ 0.9139617681503296,
925
+ 0.9116014242172241,
926
+ 0.9179146885871887,
927
+ 0.9195272922515869,
928
+ 0.9151419997215271,
929
+ 0.9106864929199219,
930
+ 0.9225625395774841,
931
+ 0.9136539101600647,
932
+ 0.9106935858726501,
933
+ 0.9180730581283569,
934
+ 0.9171894192695618,
935
+ 0.9118806719779968,
936
+ 0.9143136739730835,
937
+ 0.9139761328697205,
938
+ 0.9235499501228333,
939
+ 0.9182764887809753,
940
+ 0.9243676066398621,
941
+ 0.9199289083480835,
942
+ 0.9253854751586914,
943
+ 0.9118131995201111,
944
+ 0.915980339050293,
945
+ 0.9046972990036011,
946
+ 0.9188277125358582,
947
+ 0.9237474799156189,
948
+ 0.9187953472137451,
949
+ 0.9226309657096863,
950
+ 0.9285160899162292,
951
+ 0.9254283905029297,
952
+ 0.9157227873802185,
953
+ 0.9187586307525635,
954
+ 0.9195917844772339,
955
+ 0.9189198017120361,
956
+ 0.9176428914070129,
957
+ 0.9144112467765808,
958
+ 0.9174185991287231,
959
+ 0.914483368396759,
960
+ 0.912024736404419,
961
+ 0.9198544025421143,
962
+ 0.91534024477005,
963
+ 0.9087238907814026,
964
+ 0.9138288497924805,
965
+ 0.9210460186004639,
966
+ 0.9125699996948242,
967
+ 0.9210026860237122,
968
+ 0.9158107042312622,
969
+ 0.9166109561920166,
970
+ 0.9163702130317688,
971
+ 0.9131606221199036,
972
+ 0.9171333312988281,
973
+ 0.9198421835899353,
974
+ 0.9189035892486572,
975
+ 0.9226763844490051,
976
+ 0.9207673072814941,
977
+ 0.9123657941818237,
978
+ 0.9151862263679504,
979
+ 0.9257556200027466,
980
+ 0.9128719568252563,
981
+ 0.9248963594436646,
982
+ 0.9255443215370178,
983
+ 0.9287822842597961,
984
+ 0.918136477470398,
985
+ 0.9215017557144165,
986
+ 0.9092089533805847,
987
+ 0.919880211353302,
988
+ 0.9213117957115173,
989
+ 0.9151613116264343,
990
+ 0.9182124137878418,
991
+ 0.9253969788551331,
992
+ 0.9182729125022888,
993
+ 0.9203541278839111,
994
+ 0.912815511226654,
995
+ 0.9134548902511597,
996
+ 0.9190002083778381,
997
+ 0.9194295406341553,
998
+ 0.9193774461746216,
999
+ 0.9187878966331482,
1000
+ 0.9183811545372009,
1001
+ 0.9124910831451416,
1002
+ 0.9247109889984131,
1003
+ 0.9133747220039368,
1004
+ 0.9157017469406128,
1005
+ 0.9119601249694824
1006
+ ],
1007
+ "average_density": 0.9161431193351746,
1008
+ "density_deviation": 0.08162988066482546,
1009
+ "reference_density": 0.997773
1010
+ }
MACE-MP_ext/water_radial_distribution/result.json CHANGED
@@ -1,5 +1,6 @@
1
  {
2
- "score": 0.4508817629749878,
 
3
  "radii": [
4
  -1.0842021724855044e-18,
5
  0.009999999999999995,
@@ -2229,1788 +2230,1787 @@
2229
  0.0,
2230
  0.0,
2231
  0.0,
2232
- 0.00018890522229396853,
2233
  0.0,
2234
  0.0,
2235
  0.0,
2236
  0.0,
2237
- 0.00036163204617554643,
2238
  0.0,
2239
- 0.0005331756377288686,
2240
- 0.0007048377669565658,
2241
- 0.0015724168193601276,
2242
- 0.002252061507398354,
2243
- 0.005153300518754972,
2244
- 0.008516810854904116,
2245
- 0.0179048621134601,
2246
- 0.023116257613396172,
2247
- 0.03289213264982829,
2248
- 0.048766536497073035,
2249
- 0.08088231813275919,
2250
- 0.11684672790178116,
2251
- 0.15495507810961817,
2252
- 0.2206616335497843,
2253
- 0.299534620628169,
2254
- 0.38419029154914325,
2255
- 0.5122973385640471,
2256
- 0.6491528300394115,
2257
- 0.7937701123274156,
2258
- 0.9711731475847722,
2259
- 1.147108769921033,
2260
- 1.3769294855090586,
2261
- 1.5762598558191339,
2262
- 1.851941165048669,
2263
- 2.077130633067313,
2264
- 2.3450193275263684,
2265
- 2.6156208388582334,
2266
- 2.805494768568071,
2267
- 3.0487594903534094,
2268
- 3.2467707145887728,
2269
- 3.4630302237916104,
2270
- 3.613075571550675,
2271
- 3.747022285142091,
2272
- 3.874220068319826,
2273
- 3.93593445072995,
2274
- 4.022279681372179,
2275
- 4.002963640852814,
2276
- 4.032925816366238,
2277
- 3.977730151697174,
2278
- 3.9120200943630263,
2279
- 3.7914964926811843,
2280
- 3.6588736332950913,
2281
- 3.6122813907096094,
2282
- 3.455692057593681,
2283
- 3.3244033576730785,
2284
- 3.1572076566202574,
2285
- 3.072516098392803,
2286
- 2.831178583042998,
2287
- 2.7145307799951564,
2288
- 2.5162320565253666,
2289
- 2.3613831328437813,
2290
- 2.1837668022292624,
2291
- 2.051106800198575,
2292
- 1.9246100043579566,
2293
- 1.7734673335055775,
2294
- 1.6297248003737652,
2295
- 1.529629384081231,
2296
- 1.4054040917223833,
2297
- 1.2938994538417408,
2298
- 1.19610804376441,
2299
- 1.089953746576645,
2300
- 1.0136782944567229,
2301
- 0.918010059090462,
2302
- 0.839356891051607,
2303
- 0.7661157301913254,
2304
- 0.7200217009297765,
2305
- 0.6488401880563687,
2306
- 0.6012106212851006,
2307
- 0.5566480095965615,
2308
- 0.5031403114539117,
2309
- 0.4583127998938304,
2310
- 0.41865700749470003,
2311
- 0.404921924518847,
2312
- 0.35982600462911496,
2313
- 0.32728571669435036,
2314
- 0.3096024470642746,
2315
- 0.2959808307694859,
2316
- 0.27439577400377196,
2317
- 0.2564734863925713,
2318
- 0.23798202261478452,
2319
- 0.2253349342174616,
2320
- 0.21059310835837036,
2321
- 0.18903243962931196,
2322
- 0.1883210480680289,
2323
- 0.17810929328103325,
2324
- 0.17136151201642866,
2325
- 0.17502961035440184,
2326
- 0.16555145516755207,
2327
- 0.15993333791801595,
2328
- 0.15298585281532565,
2329
- 0.15194755735176965,
2330
- 0.14669120391147358,
2331
- 0.1451504490231959,
2332
- 0.14589549677966424,
2333
- 0.14626779759461173,
2334
- 0.14421139291133867,
2335
- 0.14921925742987258,
2336
- 0.1468986704759711,
2337
- 0.14662886437189163,
2338
- 0.15782681123144154,
2339
- 0.15522712279098913,
2340
- 0.15706670649631493,
2341
- 0.16455593402225852,
2342
- 0.16203954263728526,
2343
- 0.17492737426920352,
2344
- 0.1809880932819452,
2345
- 0.1788304392001395,
2346
- 0.1883800739166668,
2347
- 0.19574037802185074,
2348
- 0.19418491443521974,
2349
- 0.20215753200495482,
2350
- 0.2057129397763485,
2351
- 0.21562777098213703,
2352
- 0.22066959348227233,
2353
- 0.23582647692305497,
2354
- 0.24108583158488334,
2355
- 0.2484991563756715,
2356
- 0.24983791424334406,
2357
- 0.26360954772376055,
2358
- 0.26538447809591525,
2359
- 0.29129339756373357,
2360
- 0.2958864809219679,
2361
- 0.3117542100655225,
2362
- 0.32218619551141037,
2363
- 0.3333293230510588,
2364
- 0.35164551501162405,
2365
- 0.36458713032800577,
2366
- 0.368892587881746,
2367
- 0.3764764605195132,
2368
- 0.3902294154911474,
2369
- 0.41246564151132925,
2370
- 0.4080178218261588,
2371
- 0.4272223323520088,
2372
- 0.4497405063102608,
2373
- 0.4760904728345593,
2374
- 0.4712978895161902,
2375
- 0.4951781229615273,
2376
- 0.5080808942069194,
2377
- 0.5386427578715601,
2378
- 0.5435596873956967,
2379
- 0.5568768608110722,
2380
- 0.5811496725747437,
2381
- 0.5952072899455512,
2382
- 0.6056267224750218,
2383
- 0.6369719564086466,
2384
- 0.6594015227310361,
2385
- 0.6815186377326843,
2386
- 0.6985163933510036,
2387
- 0.7229038693124374,
2388
- 0.7326125222369937,
2389
- 0.7680598030523076,
2390
- 0.7608584706293617,
2391
- 0.7897834802973854,
2392
- 0.8093329446944397,
2393
- 0.8385267454055235,
2394
- 0.8749719671369536,
2395
- 0.8755801434041733,
2396
- 0.9097913789840908,
2397
- 0.9262859864364127,
2398
- 0.947937789046126,
2399
- 0.9701696216656207,
2400
- 0.9756930220278713,
2401
- 1.0174480073020644,
2402
- 1.0402494649071798,
2403
- 1.0619515090243217,
2404
- 1.0982848472842515,
2405
- 1.088483536571967,
2406
- 1.1177223432682466,
2407
- 1.1465963136521133,
2408
- 1.185498435249685,
2409
- 1.1979797092689912,
2410
- 1.2078993125355233,
2411
- 1.2315888176447294,
2412
- 1.2565524481189685,
2413
- 1.2769458998614152,
2414
- 1.3094124413071369,
2415
- 1.32499282430846,
2416
- 1.357223302556107,
2417
- 1.366905653722618,
2418
- 1.3973390207813716,
2419
- 1.4173930813896587,
2420
- 1.4229386834589914,
2421
- 1.4342968371509532,
2422
- 1.4565687220002677,
2423
- 1.5011938316419506,
2424
- 1.472593710594081,
2425
- 1.520476357714645,
2426
- 1.525387330260537,
2427
- 1.5527716132331781,
2428
- 1.556690602528534,
2429
- 1.5654083637602056,
2430
- 1.593186764463323,
2431
- 1.589330628279958,
2432
- 1.6073447362377886,
2433
- 1.6511028079889862,
2434
- 1.6364437831239262,
2435
- 1.6476969317997792,
2436
- 1.6474520474103094,
2437
- 1.6605923634214665,
2438
- 1.646502488292343,
2439
- 1.6614464803664006,
2440
- 1.667629616994822,
2441
- 1.6906160078616883,
2442
- 1.6897726172303589,
2443
- 1.687807701986387,
2444
- 1.6867986738976422,
2445
- 1.6885849414123613,
2446
- 1.7092758026349735,
2447
- 1.7011854952010383,
2448
- 1.6917679726885348,
2449
- 1.7061646297970943,
2450
- 1.7059762240116882,
2451
- 1.6893523501018464,
2452
- 1.6869753714468705,
2453
- 1.6832989324963923,
2454
- 1.6757925952083974,
2455
- 1.6668048498452197,
2456
- 1.6655038894725729,
2457
- 1.6382031237080117,
2458
- 1.656700826764417,
2459
- 1.6539553051330187,
2460
- 1.622382178799797,
2461
- 1.6247662209758538,
2462
- 1.6083675769894918,
2463
- 1.5840119916304245,
2464
- 1.5803222596290125,
2465
- 1.5765122193791086,
2466
- 1.5661998241767734,
2467
- 1.5510133321849926,
2468
- 1.5395146277555596,
2469
- 1.5290008664474395,
2470
- 1.5104517891894647,
2471
- 1.5012848506726424,
2472
- 1.478942059077254,
2473
- 1.4531488833686446,
2474
- 1.464566446708635,
2475
- 1.4483264574789008,
2476
- 1.4205054909436199,
2477
- 1.4120444168457307,
2478
- 1.4019531704485082,
2479
- 1.3782636094668719,
2480
- 1.382417346559059,
2481
- 1.3611223510558588,
2482
- 1.3365871862791714,
2483
- 1.3412935180705015,
2484
- 1.312461611727386,
2485
- 1.289030969819831,
2486
- 1.2876439498925194,
2487
- 1.2772493796164963,
2488
- 1.2604511365535211,
2489
- 1.2601176114768355,
2490
- 1.2373698082367104,
2491
- 1.2190646139043857,
2492
- 1.2025334350295858,
2493
- 1.1826696368752407,
2494
- 1.1752346027595955,
2495
- 1.1611523307096938,
2496
- 1.15159551271517,
2497
- 1.1375043124149962,
2498
- 1.1252319993878557,
2499
- 1.124879772597437,
2500
- 1.1020244236713461,
2501
- 1.0886769251357267,
2502
- 1.0847621552017668,
2503
- 1.0681750668526075,
2504
- 1.0659514678550512,
2505
- 1.0466487940152607,
2506
- 1.041926068831498,
2507
- 1.0321585624995828,
2508
- 1.0199718681397225,
2509
- 1.004670477988428,
2510
- 0.9993202239689823,
2511
- 0.9837893320650445,
2512
- 0.9854442714569135,
2513
- 0.9635060401541474,
2514
- 0.9719049812807741,
2515
- 0.9466388148964412,
2516
- 0.948828328723596,
2517
- 0.942864372940396,
2518
- 0.9326333956116728,
2519
- 0.925847934526257,
2520
- 0.920167257788924,
2521
- 0.9121590640523556,
2522
- 0.8945667182915252,
2523
- 0.8960548539125276,
2524
- 0.87505076186358,
2525
- 0.8922785000216809,
2526
- 0.871829429380826,
2527
- 0.8705475335937061,
2528
- 0.8657989162919012,
2529
- 0.8624911880734037,
2530
- 0.8545990700114232,
2531
- 0.8491761824546031,
2532
- 0.8459853189066985,
2533
- 0.8448969861122125,
2534
- 0.8418034784291032,
2535
- 0.8206604962743318,
2536
- 0.8320617173138932,
2537
- 0.8187675652134613,
2538
- 0.8200560175953427,
2539
- 0.8139930212294876,
2540
- 0.8052966030540235,
2541
- 0.8056936344968753,
2542
- 0.8012124261972257,
2543
- 0.7980973381356705,
2544
- 0.7884329120387413,
2545
- 0.7847794419037531,
2546
- 0.7881623125715191,
2547
- 0.7852842484635945,
2548
- 0.7831774629742231,
2549
- 0.7763032028704258,
2550
- 0.7754079783139002,
2551
- 0.7791592914721841,
2552
- 0.7692522638843233,
2553
- 0.7671193961220251,
2554
- 0.7638081778737417,
2555
- 0.7684550206541596,
2556
- 0.7637813166148103,
2557
- 0.7623462604812374,
2558
- 0.7688962301514426,
2559
- 0.7622056206619148,
2560
- 0.7605567570509756,
2561
- 0.7522115084285376,
2562
- 0.7498826812285937,
2563
- 0.7632086774007724,
2564
- 0.7575627457607805,
2565
- 0.7538975565597278,
2566
- 0.758899224086532,
2567
- 0.7501872572209397,
2568
- 0.7576314558055239,
2569
- 0.7550946383818268,
2570
- 0.7545729551358206,
2571
- 0.7448618685505345,
2572
- 0.7425634734707909,
2573
- 0.7463090620107752,
2574
- 0.7499937866760045,
2575
- 0.7555553113562181,
2576
- 0.7517483855373113,
2577
- 0.7543259684777504,
2578
- 0.7534601493140415,
2579
- 0.7514790759071558,
2580
- 0.7543977319072186,
2581
- 0.752272128411012,
2582
- 0.7628944129752352,
2583
- 0.7509495321089187,
2584
- 0.7645264586589937,
2585
- 0.758606866332181,
2586
- 0.7560219180450701,
2587
- 0.7639116673441647,
2588
- 0.7573293890752517,
2589
- 0.7691259446825507,
2590
- 0.7660132743910106,
2591
- 0.7717419543885069,
2592
- 0.7757974532467795,
2593
- 0.7774687133861924,
2594
- 0.7782032088642246,
2595
- 0.7868824454120754,
2596
- 0.7858803713325938,
2597
- 0.7881954474066007,
2598
- 0.7994929645678328,
2599
- 0.7995700393128977,
2600
- 0.7971809534205097,
2601
- 0.8047510454561105,
2602
- 0.8142215820651005,
2603
- 0.809438720511638,
2604
- 0.8140187191801063,
2605
- 0.8230544529962643,
2606
- 0.8284876797053173,
2607
- 0.8333993951900011,
2608
- 0.8345732348369164,
2609
- 0.8426870040644149,
2610
- 0.8511921194578496,
2611
- 0.8435039278758714,
2612
- 0.848446762350104,
2613
- 0.8660007449123598,
2614
- 0.8702799277688965,
2615
- 0.87330364389861,
2616
- 0.874254404429711,
2617
- 0.8829219666311118,
2618
- 0.8938982456140846,
2619
- 0.8844879299618837,
2620
- 0.9041568241162379,
2621
- 0.9113718657833684,
2622
- 0.9138567081514225,
2623
- 0.9149013501930753,
2624
- 0.9184860112845008,
2625
- 0.9368997871522657,
2626
- 0.9449240785166205,
2627
- 0.9400318542703093,
2628
- 0.9553419089718561,
2629
- 0.9559068911096016,
2630
- 0.9716779513143681,
2631
- 0.964075623754425,
2632
- 0.972003737779207,
2633
- 0.9835087628194008,
2634
- 0.9960854835103538,
2635
- 0.9881165395756784,
2636
- 1.0021691399560106,
2637
- 0.9983166931996046,
2638
- 1.0102333864429685,
2639
- 1.0134492616958006,
2640
- 1.0178640390376317,
2641
- 1.025619909068887,
2642
- 1.0250210809514961,
2643
- 1.0346694446555313,
2644
- 1.0472390215093819,
2645
- 1.0480517960846398,
2646
- 1.044920529597824,
2647
- 1.0633841570793525,
2648
- 1.0558134926882992,
2649
- 1.066183995555936,
2650
- 1.0714134295318702,
2651
- 1.073706306898021,
2652
- 1.0808120387623774,
2653
- 1.0842269955358121,
2654
- 1.087500850903352,
2655
- 1.0888710050356079,
2656
- 1.0881037660329358,
2657
- 1.0899997992746124,
2658
- 1.0981661274934846,
2659
- 1.0958008610738321,
2660
- 1.0888430260483752,
2661
- 1.0985422456272491,
2662
- 1.104343327790857,
2663
- 1.1007382310187026,
2664
- 1.1006932226198647,
2665
- 1.1011988496429657,
2666
- 1.108695758740665,
2667
- 1.1105773722577374,
2668
- 1.1093822915400158,
2669
- 1.109638062119973,
2670
- 1.1097559570977749,
2671
- 1.1144063029040232,
2672
- 1.1037098405905117,
2673
- 1.1012052853635357,
2674
- 1.1011973719699009,
2675
- 1.1074579740197517,
2676
- 1.1027145168207675,
2677
- 1.101766026233415,
2678
- 1.0966732923161775,
2679
- 1.099019222805725,
2680
- 1.097353410967623,
2681
- 1.0995679362769084,
2682
- 1.0923688876358404,
2683
- 1.0817971928669803,
2684
- 1.087759826451597,
2685
- 1.0909620634428985,
2686
- 1.0790545003736813,
2687
- 1.0796743042139683,
2688
- 1.0660139564152604,
2689
- 1.0701545208227918,
2690
- 1.0621194570150094,
2691
- 1.0650043907586015,
2692
- 1.057555091060655,
2693
- 1.0597120179615196,
2694
- 1.0589166817909632,
2695
- 1.0466177443190579,
2696
- 1.049341749663268,
2697
- 1.0372337623242358,
2698
- 1.0479997770212146,
2699
- 1.0409592899412081,
2700
- 1.0383021273686261,
2701
- 1.0213336941528075,
2702
- 1.0256510425114818,
2703
- 1.0137330449424466,
2704
- 1.013523776765053,
2705
- 1.0089671557142983,
2706
- 1.0073072873424511,
2707
- 1.011582472547641,
2708
- 1.0101709383968434,
2709
- 0.9970689442048637,
2710
- 0.9955232469112297,
2711
- 0.9898085965994605,
2712
- 0.9980985117647477,
2713
- 0.988308685406103,
2714
- 0.9875014117572148,
2715
- 0.9859461851168281,
2716
- 0.9871519743432875,
2717
- 0.976818944678152,
2718
- 0.9826798005621645,
2719
- 0.9738898205557783,
2720
- 0.9669242639376258,
2721
- 0.96644852987506,
2722
- 0.9652000313716332,
2723
- 0.9606515259287399,
2724
- 0.9528493015094353,
2725
- 0.9612123942642979,
2726
- 0.9585069901600194,
2727
- 0.9583928038274606,
2728
- 0.9546107553238082,
2729
- 0.9555712003332314,
2730
- 0.9466565179733133,
2731
- 0.9545283082185616,
2732
- 0.9601198603175514,
2733
- 0.9541030980439813,
2734
- 0.9535591447727855,
2735
- 0.9610211260282907,
2736
- 0.9607256329090741,
2737
- 0.9564557913008885,
2738
- 0.9568694713040973,
2739
- 0.957420997616265,
2740
- 0.9484205145920636,
2741
- 0.9525926976852398,
2742
- 0.948598763639794,
2743
- 0.9508224165588267,
2744
- 0.9517373243112185,
2745
- 0.9690038123072169,
2746
- 0.9577882486197404,
2747
- 0.9600547851502343,
2748
- 0.9620953341996307,
2749
- 0.951222896983961,
2750
- 0.9560059030041772,
2751
- 0.9648276667788718,
2752
- 0.9636817352531198,
2753
- 0.9693511343858955,
2754
- 0.9639673609094435,
2755
- 0.9688077457089141,
2756
- 0.9700510901621341,
2757
- 0.9696591871733757,
2758
- 0.9747427865349515,
2759
- 0.9631537923684075,
2760
- 0.9817810644238123,
2761
- 0.9726314807937082,
2762
- 0.9822656011938682,
2763
- 0.9759848165750005,
2764
- 0.9791880804573234,
2765
- 0.9788036385242435,
2766
- 0.9807898715933258,
2767
- 0.9900596597268034,
2768
- 0.9875791021339893,
2769
- 0.9828375789860891,
2770
- 0.9936888092153562,
2771
- 0.9916366955234345,
2772
- 0.9937686459404431,
2773
- 0.9920974791876532,
2774
- 0.9984962993087024,
2775
- 1.001954286600347,
2776
- 1.0010296651366726,
2777
- 1.0050407751952273,
2778
- 0.9979866839458088,
2779
- 1.0113437215637446,
2780
- 1.0051888651230554,
2781
- 1.0116245625381353,
2782
- 1.008666461741579,
2783
- 1.0113777041463674,
2784
- 1.0159048421020571,
2785
- 1.0111677402025487,
2786
- 1.017219749860865,
2787
- 1.0194727155712084,
2788
- 1.0172299266154328,
2789
- 1.0226279886651695,
2790
- 1.017948843257106,
2791
- 1.0258005419725236,
2792
- 1.0196311931889979,
2793
- 1.0244256326278465,
2794
- 1.0238161455493564,
2795
- 1.0313744998416376,
2796
- 1.0309449271482407,
2797
- 1.0394120634006645,
2798
- 1.0339432838553717,
2799
- 1.037643296203006,
2800
- 1.0300113398642041,
2801
- 1.0339250920353606,
2802
- 1.0371154623630965,
2803
- 1.0417903407110047,
2804
- 1.0307264350756034,
2805
- 1.0340120857767794,
2806
- 1.03981083859963,
2807
- 1.0365093814562842,
2808
- 1.0440516830811102,
2809
- 1.0414529247902078,
2810
- 1.0510585666850831,
2811
- 1.0527667151328153,
2812
- 1.0495470705877998,
2813
- 1.0426510981958559,
2814
- 1.0561807532600305,
2815
- 1.0505196395629155,
2816
- 1.0513685448056511,
2817
- 1.0541464652096215,
2818
- 1.053805209813772,
2819
- 1.0540171501326288,
2820
- 1.056219824467147,
2821
- 1.0623886472818445,
2822
- 1.0620903272583013,
2823
- 1.0574393358004914,
2824
- 1.0583017879101706,
2825
- 1.0593726443828855,
2826
- 1.0613821930275227,
2827
- 1.0601580584667385,
2828
- 1.0656767349378702,
2829
- 1.0627039572613095,
2830
- 1.0659524185483478,
2831
- 1.0681046407956205,
2832
- 1.0647139203315628,
2833
- 1.0656533657879423,
2834
- 1.0594639997937885,
2835
- 1.0637467859314926,
2836
- 1.065330777014998,
2837
- 1.061888109266682,
2838
- 1.0618041356719683,
2839
- 1.0687256324990408,
2840
- 1.0704367588523944,
2841
- 1.0608721006363222,
2842
- 1.0622425750810696,
2843
- 1.070283104077623,
2844
- 1.0655731394352468,
2845
- 1.063130498600263,
2846
- 1.0646209665682755,
2847
- 1.0669334891207147,
2848
- 1.066020222918488,
2849
- 1.0636962686192122,
2850
- 1.0786094734627687,
2851
- 1.0646667004349217,
2852
- 1.068689510640641,
2853
- 1.0695836135282146,
2854
- 1.065371900379137,
2855
- 1.0693290367210584,
2856
- 1.0672417888105197,
2857
- 1.0617240560140024,
2858
- 1.0605490926293453,
2859
- 1.0568306806683976,
2860
- 1.0593711241118111,
2861
- 1.0581351848569747,
2862
- 1.064091757323708,
2863
- 1.0582993599014505,
2864
- 1.0575639582663638,
2865
- 1.05407007294282,
2866
- 1.0620958025172478,
2867
- 1.049777508851316,
2868
- 1.0601336160025474,
2869
- 1.0550223928833322,
2870
- 1.0568469090288377,
2871
- 1.0546884402920378,
2872
- 1.046670462045146,
2873
- 1.0516893244739047,
2874
- 1.0514573424679703,
2875
- 1.0454485306685426,
2876
- 1.0418738176635824,
2877
- 1.0495556326894278,
2878
- 1.0477207820541021,
2879
- 1.0422581652038418,
2880
- 1.0449142792532529,
2881
- 1.0359615372676114,
2882
- 1.041280035837115,
2883
- 1.0366863267180002,
2884
- 1.0420111459161416,
2885
- 1.0472466254671908,
2886
- 1.0421766476922663,
2887
- 1.033298197592685,
2888
- 1.0424911723128951,
2889
- 1.0281647770214999,
2890
- 1.030568780609865,
2891
- 1.030138251515308,
2892
- 1.027113597494992,
2893
- 1.0202369560701594,
2894
- 1.0219782629432845,
2895
- 1.0240998256033453,
2896
- 1.0239436196513516,
2897
- 1.0202852884457354,
2898
- 1.018120199790107,
2899
- 1.0207535493930882,
2900
- 1.0098154934804955,
2901
- 1.01196874104628,
2902
- 1.0171144575038185,
2903
- 1.0063938401150998,
2904
- 1.0014974703483126,
2905
- 1.0000466730758488,
2906
- 1.0007201433547503,
2907
- 1.0081271543021308,
2908
- 1.0050985247581314,
2909
- 0.994141049902532,
2910
- 0.9993573808386015,
2911
- 0.9956657315084144,
2912
- 0.9915295103757504,
2913
- 0.9932616814936163,
2914
- 0.9880323572006348,
2915
- 0.9896430340388397,
2916
- 0.987317721286124,
2917
- 0.9831865951955443,
2918
- 0.9769251356558507,
2919
- 0.9799139873291322,
2920
- 0.9764658172869998,
2921
- 0.9732032385085881,
2922
- 0.9733333591192692,
2923
- 0.9702707670531499,
2924
- 0.973287292401349,
2925
- 0.9663035390249778,
2926
- 0.9693907941325101,
2927
- 0.9704376625689257,
2928
- 0.9672327738567997,
2929
- 0.9669727977928001,
2930
- 0.9668246909609235,
2931
- 0.9628860275265623,
2932
- 0.9610887895685353,
2933
- 0.9612844158183377,
2934
- 0.9581830485036461,
2935
- 0.9562666682205033,
2936
- 0.9555611225233381,
2937
- 0.9580400710073788,
2938
- 0.9550633432967213,
2939
- 0.955688399652116,
2940
- 0.9563638925301154,
2941
- 0.9530611074670106,
2942
- 0.949021354893292,
2943
- 0.9491727197901113,
2944
- 0.9506372253057629,
2945
- 0.9583854795706456,
2946
- 0.9484198336792395,
2947
- 0.9496304634943444,
2948
- 0.9501922955091614,
2949
- 0.9487531712630889,
2950
- 0.946939056040282,
2951
- 0.9513537855804064,
2952
- 0.9448368625221376,
2953
- 0.9477807479180124,
2954
- 0.9519232902618276,
2955
- 0.948396877668283,
2956
- 0.9448831957865473,
2957
- 0.9407954241309213,
2958
- 0.9434936077973294,
2959
- 0.9480694188521726,
2960
- 0.9487756589731129,
2961
- 0.9443353493519714,
2962
- 0.9477343632348532,
2963
- 0.9508958788025046,
2964
- 0.9433503202008475,
2965
- 0.9559352488972024,
2966
- 0.9517252558053447,
2967
- 0.9500381203884865,
2968
- 0.9456347934485014,
2969
- 0.9540344671955134,
2970
- 0.9536239467437111,
2971
- 0.9554821642915292,
2972
- 0.9503306815117367,
2973
- 0.9551762588279076,
2974
- 0.9546144629848838,
2975
- 0.9555634872222104,
2976
- 0.9517279347112466,
2977
- 0.9586001269006709,
2978
- 0.9546577149620341,
2979
- 0.9551321817800252,
2980
- 0.9599048227873412,
2981
- 0.9601291277224373,
2982
- 0.9583551070230834,
2983
- 0.9651681673413872,
2984
- 0.9569916014035327,
2985
- 0.9567086678823936,
2986
- 0.964411763402476,
2987
- 0.9612334504750563,
2988
- 0.9653200602423855,
2989
- 0.9674309709192855,
2990
- 0.9652264904212858,
2991
- 0.9654256215092777,
2992
- 0.9676961754633916,
2993
- 0.9720156608229007,
2994
- 0.9704839246324525,
2995
- 0.9712942462977914,
2996
- 0.9668423829388674,
2997
- 0.9755616206922866,
2998
- 0.9731251243294257,
2999
- 0.9738668149514645,
3000
- 0.974085987926695,
3001
- 0.9732205344242916,
3002
- 0.9775309251769075,
3003
- 0.9762698458208082,
3004
- 0.9787705077982103,
3005
- 0.9761835770081316,
3006
- 0.9774065552258939,
3007
- 0.9822914522250576,
3008
- 0.9834550384843718,
3009
- 0.9822047162994281,
3010
- 0.9819337463931495,
3011
- 0.9907943591234895,
3012
- 0.9883298111502999,
3013
- 0.9861299951668213,
3014
- 0.9909639947505591,
3015
- 0.9864797883421247,
3016
- 0.9881499065241106,
3017
- 0.9859695230741965,
3018
- 0.9896463117456449,
3019
- 0.994735845158702,
3020
- 0.9963407094849415,
3021
- 0.998602269382313,
3022
- 0.9955625748426584,
3023
- 0.9980927847491899,
3024
- 0.9971290657992626,
3025
- 0.9949592345746457,
3026
- 1.0015968975567235,
3027
- 0.991111351901164,
3028
- 0.9940779204688647,
3029
- 1.0035584504208188,
3030
- 1.0039365295443483,
3031
- 1.0001510448374693,
3032
- 0.9994947500644163,
3033
- 1.003550273751147,
3034
- 1.0005579602841956,
3035
- 1.0020495452412,
3036
- 1.0023329574266935,
3037
- 1.0088583878065096,
3038
- 1.0050016975381884,
3039
- 1.0021888225077453,
3040
- 1.0034188700846107,
3041
- 1.0115416674475202,
3042
- 1.006299620906053,
3043
- 1.0039739577222972,
3044
- 1.0073328703282218,
3045
- 1.0107127489759478,
3046
- 1.0083507362769457,
3047
- 1.0122906941126757,
3048
- 1.010926266506918,
3049
- 1.0120752404611573,
3050
- 1.012492063356935,
3051
- 1.0028330188356422,
3052
- 1.008941371173118,
3053
- 1.0157111035464035,
3054
- 1.0149156911273105,
3055
- 1.0134287762681362,
3056
- 1.0136084686518265,
3057
- 1.011794093835646,
3058
- 1.0172819700953886,
3059
- 1.0137496129391004,
3060
- 1.01544863440923,
3061
- 1.0138192633595213,
3062
- 1.0118308416691646,
3063
- 1.011773949512156,
3064
- 1.0119654346471887,
3065
- 1.015965694169292,
3066
- 1.0147881782702461,
3067
- 1.0133904489240066,
3068
- 1.0121073951701247,
3069
- 1.012031339199452,
3070
- 1.0160702551586591,
3071
- 1.013805755595045,
3072
- 1.0209981886634238,
3073
- 1.0125257681827171,
3074
- 1.0122546683040186,
3075
- 1.01526720776723,
3076
- 1.0141962848411137,
3077
- 1.0193858770658826,
3078
- 1.011280287805795,
3079
- 1.0165614056107997,
3080
- 1.01116441887079,
3081
- 1.011379705753238,
3082
- 1.017001006223454,
3083
- 1.0115281514485148,
3084
- 1.0121348803143146,
3085
- 1.014884061563402,
3086
- 1.01449448881097,
3087
- 1.012312901074181,
3088
- 1.015956150379491,
3089
- 1.0143605223097103,
3090
- 1.0132206624250508,
3091
- 1.0091245229020829,
3092
- 1.0203318750654085,
3093
- 1.0133027395602088,
3094
- 1.0173095300474586,
3095
- 1.0094296186368692,
3096
- 1.0187040486920917,
3097
- 1.0116738497653368,
3098
- 1.0140130892972106,
3099
- 1.0177877651071126,
3100
- 1.0102686267235748,
3101
- 1.010894654836882,
3102
- 1.016858202693474,
3103
- 1.0140109673626763,
3104
- 1.0097558687398074,
3105
- 1.0144377440559642,
3106
- 1.0136227961088717,
3107
- 1.0108988490384314,
3108
- 1.0095417242936737,
3109
- 1.0081164809320708,
3110
- 1.006417671341883,
3111
- 1.0136289100126672,
3112
- 1.0112525227053952,
3113
- 1.008119337215605,
3114
- 1.0090040360973003,
3115
- 1.011052825815046,
3116
- 1.0099445480047362,
3117
- 1.0072908782704688,
3118
- 1.0082422193151823,
3119
- 1.0070076493843334,
3120
- 1.0105263092365688,
3121
- 1.0080237993168712,
3122
- 1.0114628284245484,
3123
- 1.0059871021282136,
3124
- 1.0094142539874102,
3125
- 1.0085972291461078,
3126
- 1.0056355117360145,
3127
- 1.0049861641216975,
3128
- 1.006414573921983,
3129
- 1.0072318978990498,
3130
- 1.0078003338919475,
3131
- 1.0057426614847627,
3132
- 1.0034624057123918,
3133
- 1.0049185386247075,
3134
- 1.0055565477032473,
3135
- 1.002950926474763,
3136
- 1.0046977765237,
3137
- 1.0023863647936355,
3138
- 1.003183720974362,
3139
- 1.0047132949687712,
3140
- 1.0032722276155306,
3141
- 1.0059990015984634,
3142
- 1.0044903376842784,
3143
- 1.0079635548362431,
3144
- 1.0031382225505376,
3145
- 1.0048284566291685,
3146
- 1.0048704625467078,
3147
- 1.0046736182840392,
3148
- 1.0002367218705388,
3149
- 1.0058061399288452,
3150
- 1.0061496430560386,
3151
- 1.003568675742867,
3152
- 1.009157364249694,
3153
- 1.001648711079238,
3154
- 1.008294446433051,
3155
- 1.0058165983740783,
3156
- 1.0105977473613135,
3157
- 1.0037079542906393,
3158
- 1.004539873472337,
3159
- 1.0026675091722803,
3160
- 1.0062557530853036,
3161
- 1.0054615506718712,
3162
- 1.0061414985463475,
3163
- 1.0067166871473316,
3164
- 1.0033957721883275,
3165
- 1.0043154924589162,
3166
- 1.0042912241972448,
3167
- 1.008023545987907,
3168
- 1.0019089529816634,
3169
- 1.0059363140132382,
3170
- 1.0101762419646416,
3171
- 1.0010280714310607,
3172
- 1.0033001972016065,
3173
- 1.0059314713295329,
3174
- 1.005107936865989,
3175
- 1.0069334163839188,
3176
- 1.005826108116906,
3177
- 1.0042918943790031,
3178
- 1.0066669901278307,
3179
- 1.0072022988850398,
3180
- 1.004843142100947,
3181
- 1.0069562242547427,
3182
- 1.008662999949672,
3183
- 1.0037111407138568,
3184
- 1.0051505171967938,
3185
- 1.0123516968807535,
3186
- 1.0112602224025478,
3187
- 1.0109042677010711,
3188
- 1.005119953467169,
3189
- 1.0135629575159928,
3190
- 1.0077082025082624,
3191
- 1.0060218890519526,
3192
- 1.0056019748525116,
3193
- 1.007482955662192,
3194
- 1.0077906409926496,
3195
- 1.0083552134702614,
3196
- 1.0102655304344772,
3197
- 1.0090458846269648,
3198
- 1.0128200087776402,
3199
- 1.009590675584759,
3200
- 1.010661573646545,
3201
- 1.0105585895568576,
3202
- 1.0108794884914214,
3203
- 1.0088275363163748,
3204
- 1.006928924665616,
3205
- 1.0122300279322223,
3206
- 1.0092036061541905,
3207
- 1.0170692180489154,
3208
- 1.0133875549239981,
3209
- 1.0123168516575625,
3210
- 1.0106159928528091,
3211
- 1.0123880130332383,
3212
- 1.0162026342140724,
3213
- 1.0110226017941404,
3214
- 1.0123049449390544,
3215
- 1.0151592998766417,
3216
- 1.0171131789908114,
3217
- 1.013901127955452,
3218
- 1.0125374265532912,
3219
- 1.0127768780667288,
3220
- 1.011456046138189,
3221
- 1.011641458084696,
3222
- 1.0100826616959775,
3223
- 1.013224567262834,
3224
- 1.0173954045412852,
3225
- 1.0162008582758748,
3226
- 1.0120722918135638,
3227
- 1.0129262826474073,
3228
- 1.010067344293085,
3229
- 1.0153185104490337,
3230
- 1.0119148795356854,
3231
- 1.0174646894742359,
3232
- 1.0128142096029962,
3233
- 1.01392616885924,
3234
- 1.00795664133878,
3235
- 1.0081503471327997,
3236
- 1.0110525334865326,
3237
- 1.0140967744784457,
3238
- 1.0144726513759807,
3239
- 1.0120915873827177,
3240
- 1.009849966957578,
3241
- 1.011485774719562,
3242
- 1.0142391712987127,
3243
- 1.0076816778142024,
3244
- 1.010209351099821,
3245
- 1.00710230289977,
3246
- 1.0008099518280296,
3247
- 1.003645811029421,
3248
- 0.9948997323330545,
3249
- 0.9956288866219101,
3250
- 0.992202051546123,
3251
- 0.9969767254808161,
3252
- 0.9922199781265474,
3253
- 0.9852931067952955,
3254
- 0.9797438309936947,
3255
- 0.9781013944337038,
3256
- 0.9761295040107514,
3257
- 0.9725535498712129,
3258
- 0.971314493416465,
3259
- 0.9710122726079811,
3260
- 0.9669424399919774,
3261
- 0.9625964207063687,
3262
- 0.9615229497320874,
3263
- 0.9587479668850344,
3264
- 0.9530846202139508,
3265
- 0.9529225222861447,
3266
- 0.951611102570164,
3267
- 0.9489070482729711,
3268
- 0.9498755706158751,
3269
- 0.9421056594376215,
3270
- 0.9408933711726923,
3271
- 0.9382788664075195,
3272
- 0.9314153282308613,
3273
- 0.9317247382217417,
3274
- 0.931269887999852,
3275
- 0.9281490795750069,
3276
- 0.9288176326604362,
3277
- 0.9268549471107527,
3278
- 0.9212954444126205,
3279
- 0.9176753837445079,
3280
- 0.9145232835744909,
3281
- 0.9131664585183545,
3282
- 0.9102423770994335,
3283
- 0.9077405005423375,
3284
- 0.9047727411589769,
3285
- 0.9052754007654834,
3286
- 0.8990148131657356,
3287
- 0.8976999441686877,
3288
- 0.8939928608369018,
3289
- 0.8920429646167521,
3290
- 0.8906949972994829,
3291
- 0.8897357991099158,
3292
- 0.8852488291044044,
3293
- 0.8851726860095513,
3294
- 0.8792621914437433,
3295
- 0.8787695237043173,
3296
- 0.8766654678169132,
3297
- 0.8728938318712034,
3298
- 0.8715315657876701,
3299
- 0.8695953503149029,
3300
- 0.8687761932584974,
3301
- 0.863096934211096,
3302
- 0.864672220695501,
3303
- 0.8568351817182714,
3304
- 0.8585105685265665,
3305
- 0.852088829954111,
3306
- 0.8538785208368099,
3307
- 0.8496876632064165,
3308
- 0.8451102516032646,
3309
- 0.846643674989905,
3310
- 0.8412885707622232,
3311
- 0.84046997262862,
3312
- 0.8400545310709325,
3313
- 0.8367870335554614,
3314
- 0.8364836775660283,
3315
- 0.8301213614041595,
3316
- 0.8282022901409312,
3317
- 0.8296619936241526,
3318
- 0.8235828497709764,
3319
- 0.8282277445499279,
3320
- 0.8194291416948879,
3321
- 0.8218770899480612,
3322
- 0.8119931313179213,
3323
- 0.8154165308544497,
3324
- 0.8125411222553989,
3325
- 0.8130010321965403,
3326
- 0.8078325172552343,
3327
- 0.8057031427152297,
3328
- 0.8085314030612981,
3329
- 0.8040352213268017,
3330
- 0.799524175173657,
3331
- 0.7960425464973334,
3332
- 0.7956160692131479,
3333
- 0.7915462836261382,
3334
- 0.792592276859551,
3335
- 0.7909301639968066,
3336
- 0.7891848792855995,
3337
- 0.7848514828781228,
3338
- 0.7836354024001321,
3339
- 0.7822374657116066,
3340
- 0.7776493513556774,
3341
- 0.7755373619907365,
3342
- 0.7734362278723831,
3343
- 0.7763602549222948,
3344
- 0.7730659638634116,
3345
- 0.771852507491613,
3346
- 0.7654188329277893,
3347
- 0.766171688721565,
3348
- 0.7634230496177946,
3349
- 0.7641856372108179,
3350
- 0.7606772546197137,
3351
- 0.7605545988909845,
3352
- 0.7545626178518489,
3353
- 0.75651632188327,
3354
- 0.7513482095019391,
3355
- 0.7502081789600094,
3356
- 0.7532530573625997,
3357
- 0.7488872984392805,
3358
- 0.7492684155894558,
3359
- 0.7424531218273326,
3360
- 0.7407674021724794,
3361
- 0.7399949846093348,
3362
- 0.7368364830857564,
3363
- 0.7390414015233233,
3364
- 0.7321354690466523,
3365
- 0.7354258630444152,
3366
- 0.7315904115258061,
3367
- 0.7281092210733192,
3368
- 0.726780374834491,
3369
- 0.7274853468610725,
3370
- 0.7236912061191252,
3371
- 0.716733034936893,
3372
- 0.7192467304137956,
3373
- 0.7170382442300882,
3374
- 0.7174081489453287,
3375
- 0.7115674899463678,
3376
- 0.7123797285165607,
3377
- 0.7103655912136674,
3378
- 0.7083770698056272,
3379
- 0.7077089729589029,
3380
- 0.7064441074529791,
3381
- 0.7049423136856566,
3382
- 0.7013700884933869,
3383
- 0.7001329580440026,
3384
- 0.7017238050947442,
3385
- 0.6958254539141013,
3386
- 0.6939206158286234,
3387
- 0.6913628789402306,
3388
- 0.6922217752104136,
3389
- 0.6884214020354892,
3390
- 0.6847421042943821,
3391
- 0.6833060002258563,
3392
- 0.6816221926123807,
3393
- 0.6793557229357778,
3394
- 0.6761234820130186,
3395
- 0.6773707375230311,
3396
- 0.6768908410936052,
3397
- 0.6751400329831958,
3398
- 0.6753006922096741,
3399
- 0.6689464517732352,
3400
- 0.6693921941860421,
3401
- 0.6673718080243157,
3402
- 0.6665546577341549,
3403
- 0.6610474116594454,
3404
- 0.6608030737563536,
3405
- 0.6622151593153268,
3406
- 0.6586801228941799,
3407
- 0.654633436930449,
3408
- 0.6528752537416529,
3409
- 0.6474059322592141,
3410
- 0.647502130558208,
3411
- 0.6478857763394749,
3412
- 0.6477795961017808,
3413
- 0.6471661812978073,
3414
- 0.643799165516074,
3415
- 0.6400425299675895,
3416
- 0.6367763615083669,
3417
- 0.6349387627460158,
3418
- 0.6361303583408949,
3419
- 0.6334132377940609,
3420
- 0.6324693804823315,
3421
- 0.6256725842013332,
3422
- 0.6282153961635007,
3423
- 0.6264015996493901,
3424
- 0.624203611261031,
3425
- 0.6229312158746269,
3426
- 0.6197238463608661,
3427
- 0.6179822665408053,
3428
- 0.6160159350918283,
3429
- 0.6163654841620266,
3430
- 0.6153573606730511,
3431
- 0.6096379593188485,
3432
- 0.6095281683945107,
3433
- 0.6079302908734897,
3434
- 0.603880605840953,
3435
- 0.6010323441572921,
3436
- 0.6033344495059353,
3437
- 0.5995560890113953,
3438
- 0.6011374709553048,
3439
- 0.5966479542417646,
3440
- 0.592986789384176,
3441
- 0.5925213999455577,
3442
- 0.5906764275193165,
3443
- 0.5877940506988294,
3444
- 0.5861836006986315,
3445
- 0.5856301065309975,
3446
- 0.5847658304256799,
3447
- 0.5832761000069667,
3448
- 0.5816368135145001,
3449
- 0.5783055713733389,
3450
- 0.5747099855862966,
3451
- 0.5729860151745005,
3452
- 0.5708140410193789,
3453
- 0.5711543428211832,
3454
- 0.5692428974532723,
3455
- 0.5665319851240601,
3456
- 0.5627771080237957,
3457
- 0.5636147960575504,
3458
- 0.5590494375695767,
3459
- 0.5599665765891444,
3460
- 0.558680881942471,
3461
- 0.5553974082603838,
3462
- 0.5517355614810583,
3463
- 0.5522738135394695,
3464
- 0.5479398769221558,
3465
- 0.5481499363922895,
3466
- 0.5449188195322631,
3467
- 0.5461484647380337,
3468
- 0.5447425432163916,
3469
- 0.5385751189577316,
3470
- 0.5399149091394467,
3471
- 0.5379507806260486,
3472
- 0.5356233717061082,
3473
- 0.5354000080637112,
3474
- 0.5292757663575013,
3475
- 0.5286627256482554,
3476
- 0.5288322473622497,
3477
- 0.5280465964491814,
3478
- 0.5235265829376634,
3479
- 0.5236564554008827,
3480
- 0.5183898551247001,
3481
- 0.5180685877587766,
3482
- 0.5155775890970269,
3483
- 0.5145037430304511,
3484
- 0.51228394911678,
3485
- 0.511141529957635,
3486
- 0.5074997346095974,
3487
- 0.5065154883884083,
3488
- 0.5072159698728145,
3489
- 0.5035138235022556,
3490
- 0.5022483804211646,
3491
- 0.5011346486085293,
3492
- 0.4992413324222322,
3493
- 0.4962355863531548,
3494
- 0.49447940633878096,
3495
- 0.49157425931613347,
3496
- 0.4938742706060134,
3497
- 0.4902824074922173,
3498
- 0.488975260373435,
3499
- 0.48806074328173293,
3500
- 0.48694506638101775,
3501
- 0.4857585483217781,
3502
- 0.4817681742073118,
3503
- 0.48281678380468374,
3504
- 0.4748499988483629,
3505
- 0.4771365491428913,
3506
- 0.47674072056482636,
3507
- 0.47353618494269306,
3508
- 0.47337202813627527,
3509
- 0.47004297577876963,
3510
- 0.4689148021844081,
3511
- 0.465548559694521,
3512
- 0.46706608396497085,
3513
- 0.46581765041694495,
3514
- 0.46092749848790715,
3515
- 0.46086340031009904,
3516
- 0.45960574803669674,
3517
- 0.458139718757193,
3518
- 0.45590060314243136,
3519
- 0.45669327811624627,
3520
- 0.4509632574609286,
3521
- 0.4525708848307637,
3522
- 0.44882537249596227,
3523
- 0.4472611412134329,
3524
- 0.4461026067565014,
3525
- 0.44697900837578713,
3526
- 0.4429040002265061,
3527
- 0.44224673483266397,
3528
- 0.43952905708022977,
3529
- 0.4365727112143941,
3530
- 0.43721300726829165,
3531
- 0.4357727032792607,
3532
- 0.43223511537182197,
3533
- 0.4321781432619014,
3534
- 0.4336417168681538,
3535
- 0.42817992139939676,
3536
- 0.42688260381642107,
3537
- 0.4277987833905103,
3538
- 0.4241243685421701,
3539
- 0.42229848531424036,
3540
- 0.4218546866853064,
3541
- 0.4201504522193824,
3542
- 0.418401221803718,
3543
- 0.41584750226688444,
3544
- 0.4138303325622654,
3545
- 0.4120176619335607,
3546
- 0.4113037396733459,
3547
- 0.41115609221407257,
3548
- 0.41020909111601317,
3549
- 0.4092844616078628,
3550
- 0.4061237177208083,
3551
- 0.40693204674873296,
3552
- 0.4023891196440181,
3553
- 0.40352607000503365,
3554
- 0.3998602489140448,
3555
- 0.3996939806268651,
3556
- 0.39750372373819354,
3557
- 0.39546317246275714,
3558
- 0.3961073599254969,
3559
- 0.3937211519436825,
3560
- 0.392579327878012,
3561
- 0.39159972461717163,
3562
- 0.3885859137514335,
3563
- 0.38622826179080816,
3564
- 0.38571274632335717,
3565
- 0.38577385719298685,
3566
- 0.3836499346248284,
3567
- 0.3789019350213508,
3568
- 0.37786725511525376,
3569
- 0.37871093091301267,
3570
- 0.37791913245233627,
3571
- 0.3771054113107322,
3572
- 0.3744757690197303,
3573
- 0.3729606139035519,
3574
- 0.37148826177623023,
3575
- 0.3711011036445717,
3576
- 0.3700491867186802,
3577
- 0.36741634298787956,
3578
- 0.3671169308964888,
3579
- 0.36480586335324783,
3580
- 0.36426068619586965,
3581
- 0.36207520493991135,
3582
- 0.36399713960705793,
3583
- 0.35824374273552234,
3584
- 0.3592700064103773,
3585
- 0.3569652886551879,
3586
- 0.3542139131749007,
3587
- 0.35495487518090046,
3588
- 0.35159944313834235,
3589
- 0.3514402899008119,
3590
- 0.3492969876377859,
3591
- 0.347930780427486,
3592
- 0.34658308324331955,
3593
- 0.34534960339568826,
3594
- 0.34590958691115453,
3595
- 0.3438120682189797,
3596
- 0.3406051278049479,
3597
- 0.3390755099873138,
3598
- 0.3379834559827435,
3599
- 0.3372626851907703,
3600
- 0.33304986011074256,
3601
- 0.33377016183696473,
3602
- 0.33087097570246654,
3603
- 0.33222724642441087,
3604
- 0.3291100163883224,
3605
- 0.32641920002091224,
3606
- 0.32530650795128535,
3607
- 0.32268687462077267,
3608
- 0.322408210679483,
3609
- 0.31957292668476767,
3610
- 0.3205058969582852,
3611
- 0.31975830426163226,
3612
- 0.3177179898771627,
3613
- 0.31660534553349595,
3614
- 0.3145436766964447,
3615
- 0.31187194610040203,
3616
- 0.3106434111371514,
3617
- 0.30947716792720686,
3618
- 0.3075115586052751,
3619
- 0.3051389459886497,
3620
- 0.3029053144707484,
3621
- 0.3030260183743763,
3622
- 0.30195280449534795,
3623
- 0.30084511154956084,
3624
- 0.2998984049523445,
3625
- 0.29599426929172845,
3626
- 0.29610689869507806,
3627
- 0.29585917490256325,
3628
- 0.29282460273854405,
3629
- 0.290467592384571,
3630
- 0.28972951171109906,
3631
- 0.2881709032969187,
3632
- 0.2849481368378585,
3633
- 0.2845214271573662,
3634
- 0.28257749106685603,
3635
- 0.2822015761756346,
3636
- 0.2820079458967146,
3637
- 0.2782528144810402,
3638
- 0.2787414998830145,
3639
- 0.27586388029210634,
3640
- 0.2729967078475943,
3641
- 0.2725726359215568,
3642
- 0.27216021127638823,
3643
- 0.2713669364525717,
3644
- 0.26891398955743107,
3645
- 0.26706664408586506,
3646
- 0.2663607931831791,
3647
- 0.2649327019985684,
3648
- 0.26390869619069374,
3649
- 0.26227578751248515,
3650
- 0.2611000345918504,
3651
- 0.2579872724284403,
3652
- 0.25840751239305415,
3653
- 0.2549139276551096,
3654
- 0.25555320593412023,
3655
- 0.25177311405206365,
3656
- 0.25197127493388916,
3657
- 0.25102544556615236,
3658
- 0.24846603242680906,
3659
- 0.24792184984858343,
3660
- 0.24868021951939528,
3661
- 0.24399413109132664,
3662
- 0.24136334691231004,
3663
- 0.24146920462237462,
3664
- 0.23972492373600593,
3665
- 0.23957974325982606,
3666
- 0.2373899038074551,
3667
- 0.23673694259607603,
3668
- 0.2347091356426896,
3669
- 0.23349892569442976,
3670
- 0.23122167746560326,
3671
- 0.23125029507576333,
3672
- 0.2279206156931815,
3673
- 0.2288694215623644,
3674
- 0.2273535636328589,
3675
- 0.2244071730821774,
3676
- 0.22405547153158473,
3677
- 0.22396015655742654,
3678
- 0.22066205653198112,
3679
- 0.2190539254908192,
3680
- 0.21780756164117762,
3681
- 0.21742376662523116,
3682
- 0.21480118046930338,
3683
- 0.2134026272817485,
3684
- 0.21159947563684509,
3685
- 0.21140225863950476,
3686
- 0.21005672557728178,
3687
- 0.20969761740470375,
3688
- 0.20775677345158777,
3689
- 0.20537415688381114,
3690
- 0.20590264757399557,
3691
- 0.20333728630169384,
3692
- 0.20309275682564193,
3693
- 0.20011273454418507,
3694
- 0.20078998690862349,
3695
- 0.19830649925154292,
3696
- 0.19737259458072634,
3697
- 0.19578615959496684,
3698
- 0.19462124580607038,
3699
- 0.19402447853116803,
3700
- 0.19186552107328564,
3701
- 0.19100447530207024,
3702
- 0.19026608330240385,
3703
- 0.18712035438134236,
3704
- 0.18703053049811744,
3705
- 0.18620877520826923,
3706
- 0.18699134890059413,
3707
- 0.18385038179255542,
3708
- 0.18208560472120228,
3709
- 0.18175871387341905,
3710
- 0.18045552068921725,
3711
- 0.17842506962499916,
3712
- 0.17720483589785624,
3713
- 0.17643435957949535,
3714
- 0.17440214150529196,
3715
- 0.17237786125366447,
3716
- 0.1720509215602401,
3717
- 0.17068974540685633,
3718
- 0.16893988847913008,
3719
- 0.16876243026918564,
3720
- 0.16797767964597135,
3721
- 0.16554457820888796,
3722
- 0.16551224674468176,
3723
- 0.16633735479889267,
3724
- 0.16253479198192136,
3725
- 0.16105272391010939,
3726
- 0.16178848517403677,
3727
- 0.15858722880302448,
3728
- 0.15791827160858118,
3729
- 0.15684125294269194,
3730
- 0.15471807522046874,
3731
- 0.15454198647004747,
3732
- 0.15230958358521476,
3733
- 0.15091688111911183,
3734
- 0.1510880058877869,
3735
- 0.15012254004297962,
3736
- 0.14856602398362567,
3737
- 0.14690674066244414,
3738
- 0.1475122961136557,
3739
- 0.1435768715371711,
3740
- 0.14311609369165193,
3741
- 0.14199279468261577,
3742
- 0.13993713170447122,
3743
- 0.1391844455646187,
3744
- 0.1379063557108295,
3745
- 0.13696930861300147,
3746
- 0.13642949462015916,
3747
- 0.1351459612121289,
3748
- 0.13430406177945492,
3749
- 0.13214283065884327,
3750
- 0.1311411688715556,
3751
- 0.12869999188876316,
3752
- 0.12945780007595903,
3753
- 0.1270018344250044,
3754
- 0.12811019443043145,
3755
- 0.12581576689243185,
3756
- 0.12467644687338461,
3757
- 0.12252318325646869,
3758
- 0.1209405569027606,
3759
- 0.12057969141815586,
3760
- 0.12018193575185182,
3761
- 0.11871991832174038,
3762
- 0.1175052182357688,
3763
- 0.11667451553825053,
3764
- 0.11612347854768992,
3765
- 0.11452272279787573,
3766
- 0.11414343285078299,
3767
- 0.11144700682453113,
3768
- 0.11122420108845205,
3769
- 0.10984083891018206,
3770
- 0.109685330783834,
3771
- 0.10930091015104014,
3772
- 0.10853366913054893,
3773
- 0.10638985934894309,
3774
- 0.10627880302363232,
3775
- 0.1048452242297855,
3776
- 0.10391065562788317,
3777
- 0.10324268960057922,
3778
- 0.10261303837014615,
3779
- 0.10116522956274787,
3780
- 0.10016823674068089,
3781
- 0.10037695707155385,
3782
- 0.09920554719205528,
3783
- 0.09733088217667027,
3784
- 0.09924496829771819,
3785
- 0.09718228045307721,
3786
- 0.09582456912804863,
3787
- 0.09559227706482858,
3788
- 0.09384428015766405,
3789
- 0.09334145893764142,
3790
- 0.09270631544916774,
3791
- 0.0932383947216054,
3792
- 0.09095312298424238,
3793
- 0.09127435736320458,
3794
- 0.09014917018042892,
3795
- 0.08919526298717523,
3796
- 0.08893904319175186,
3797
- 0.0874982082296072,
3798
- 0.08620174895885636,
3799
- 0.08622267054628724,
3800
- 0.08560194204000114,
3801
- 0.0845692939531498,
3802
- 0.08329062047713462,
3803
- 0.08327563191885948,
3804
- 0.0826338648966424,
3805
- 0.08113189008722625,
3806
- 0.08029430463644174,
3807
- 0.08067515583229208,
3808
- 0.0792039692233678,
3809
- 0.07856704778381346,
3810
- 0.07837323767325431,
3811
- 0.07789846919605686,
3812
- 0.0773951220071352,
3813
- 0.07545084168832598,
3814
- 0.07506338162124605,
3815
- 0.07483004803901677,
3816
- 0.07392863975590828,
3817
- 0.07301446686430081,
3818
- 0.07280753802347605,
3819
- 0.07206678004534521,
3820
- 0.07186419521658159,
3821
- 0.07085655854813248,
3822
- 0.06967848082632672,
3823
- 0.0700080306008353,
3824
- 0.0683341963310917,
3825
- 0.06925345892156073,
3826
- 0.0669985621010054,
3827
- 0.06676205720799956,
3828
- 0.06633129800914193,
3829
- 0.06638048394514015,
3830
- 0.06583790327197427,
3831
- 0.06573100893034155,
3832
- 0.0646230740326528,
3833
- 0.06323713887271323,
3834
- 0.0634826987552157,
3835
- 0.06267492971428558,
3836
- 0.0621685230031798,
3837
- 0.062198485577046825,
3838
- 0.060454581990136175,
3839
- 0.060575296982189435,
3840
- 0.059912597849169254,
3841
- 0.059678255595344586,
3842
- 0.05820500934849425,
3843
- 0.05850191507906942,
3844
- 0.05735867553278306,
3845
- 0.05733910684234852,
3846
- 0.05640188687219456,
3847
- 0.055617548201349044,
3848
- 0.05572211041186187,
3849
- 0.05503672476488022,
3850
- 0.05446629367972951,
3851
- 0.054412936528939505,
3852
- 0.05381320667350992,
3853
- 0.05356545442324042,
3854
- 0.05299895299180217,
3855
- 0.05281746456218009,
3856
- 0.05213734802856945,
3857
- 0.05154596922088682,
3858
- 0.051225891063700124,
3859
- 0.05131392774723367,
3860
- 0.049156146452633574,
3861
- 0.04929102833993038,
3862
- 0.049428392023527105,
3863
- 0.04877081757134934,
3864
- 0.048184502881869866,
3865
- 0.04752124747584699,
3866
- 0.04720800486179768,
3867
- 0.046978985531764536,
3868
- 0.04665302829423145,
3869
- 0.04591075226010113,
3870
- 0.04597258343683764,
3871
- 0.045559904463502186,
3872
- 0.04451629294944275,
3873
- 0.04461255646920381,
3874
- 0.0444044295302456,
3875
- 0.04372439940878316,
3876
- 0.043735590402552864,
3877
- 0.04274071199766233,
3878
- 0.043003428026284686,
3879
- 0.042247933913884955,
3880
- 0.041969328180202416,
3881
- 0.04130981083558935,
3882
- 0.04139737657404733,
3883
- 0.04080555263566863,
3884
- 0.03998790133670807,
3885
- 0.03950263596908313,
3886
- 0.039504301375742845,
3887
- 0.03960411264372171,
3888
- 0.038714842915693194,
3889
- 0.0377294760965907,
3890
- 0.038002040402668615,
3891
- 0.037858544239145794,
3892
- 0.03733828615957911,
3893
- 0.03672427060724772,
3894
- 0.03637138827455165,
3895
- 0.036084127042674524,
3896
- 0.036010838804566944,
3897
- 0.0359295906878668,
3898
- 0.03482964223822716,
3899
- 0.034677074877886946,
3900
- 0.03469426044737615,
3901
- 0.03383010426504487,
3902
- 0.03367364725538847,
3903
- 0.033498732961828044,
3904
- 0.03326524456104562,
3905
- 0.03281551044419259,
3906
- 0.03201925015681096,
3907
- 0.03249819580279434,
3908
- 0.03148520368931818,
3909
- 0.0316013234005462,
3910
- 0.030900099132087515,
3911
- 0.03138611577917567,
3912
- 0.03026160537696378,
3913
- 0.030282939103261564,
3914
- 0.029970266183698663,
3915
- 0.02955497586759564,
3916
- 0.02925162071511331,
3917
- 0.02944030449776216,
3918
- 0.02867579690973393,
3919
- 0.028036787958049356,
3920
- 0.028315650040599424,
3921
- 0.027486255505706252,
3922
- 0.027491739257554187,
3923
- 0.02708236255542471,
3924
- 0.026972823063907102,
3925
- 0.0267377341478666,
3926
- 0.02646909490210769,
3927
- 0.026242834143185432,
3928
- 0.026030089264060977,
3929
- 0.025997805580869175,
3930
- 0.025347843428849954,
3931
- 0.024889291561196954,
3932
- 0.02448369915302817,
3933
- 0.024346565370083173,
3934
- 0.024155194030488887,
3935
- 0.02414312109498035,
3936
- 0.023869441797935674,
3937
- 0.023554914735806898,
3938
- 0.023018722692792638,
3939
- 0.02357075342541716,
3940
- 0.022633214114334107,
3941
- 0.02213825174468775,
3942
- 0.022030437284650952,
3943
- 0.021912547234862974,
3944
- 0.02168185534503843,
3945
- 0.021338710764870938,
3946
- 0.021044971271987768,
3947
- 0.021146220441945293,
3948
- 0.020837911007382453,
3949
- 0.020044635131081685,
3950
- 0.02014656752007762,
3951
- 0.019993231496693104,
3952
- 0.019587961614744416,
3953
- 0.019198785046065845,
3954
- 0.01922230358431363,
3955
- 0.01881395963582971,
3956
- 0.018586599794274492,
3957
- 0.018625852112957954,
3958
- 0.018204149711536204,
3959
- 0.01798061218778184,
3960
- 0.017565467435563087,
3961
- 0.01729505652060122,
3962
- 0.01748417081995279,
3963
- 0.017491500045659393,
3964
- 0.016924991348085398,
3965
- 0.016618588305126882,
3966
- 0.016521263887306153,
3967
- 0.01618075310545939,
3968
- 0.016231938017083565,
3969
- 0.01577721784309888,
3970
- 0.015606070352593862,
3971
- 0.015432764164752732,
3972
- 0.015105032624775815,
3973
- 0.01472559065857269,
3974
- 0.014605998365295187,
3975
- 0.014436867643637285,
3976
- 0.0144023253648386,
3977
- 0.01459385679340786,
3978
- 0.014149825763171104,
3979
- 0.013756259327424194,
3980
- 0.0134204331049036,
3981
- 0.013577523796532383,
3982
- 0.012859525653748104,
3983
- 0.0130612867665618,
3984
- 0.013210845503205173,
3985
- 0.012795931269119194,
3986
- 0.012714098248608054,
3987
- 0.012516868446758833,
3988
- 0.012052310160799603,
3989
- 0.012076962639625094,
3990
- 0.01159171034063023,
3991
- 0.01183959912918038,
3992
- 0.011634424335064323,
3993
- 0.01132946063984783,
3994
- 0.011176467771138005,
3995
- 0.01117742676151922,
3996
- 0.010837276840808496,
3997
- 0.010899413048925683,
3998
- 0.01055291896561559,
3999
- 0.010904268830930057,
4000
- 0.010495360143628825,
4001
- 0.009941811195143395,
4002
- 0.009735685165461897,
4003
- 0.010025941332279699,
4004
- 0.009764543383543559,
4005
- 0.009621976225475842
 
 
4006
  ],
4007
- "mae": 0.23473701317311782,
4008
- "rmse": 0.43684237285798705,
4009
- "first_solvent_peak": 2.6999999999999997,
4010
- "peak_deviation": 0.10000000000000009,
4011
  "range_of_interest": [
4012
- 2.8,
4013
- 3.0
4014
- ],
4015
- "failed": false
4016
  }
 
1
  {
2
+ "failed": false,
3
+ "score": 0.46401037096676506,
4
  "radii": [
5
  -1.0842021724855044e-18,
6
  0.009999999999999995,
 
2230
  0.0,
2231
  0.0,
2232
  0.0,
 
2233
  0.0,
2234
  0.0,
2235
  0.0,
2236
  0.0,
 
2237
  0.0,
2238
+ 0.0,
2239
+ 0.00019266706396728225,
2240
+ 0.00038203364175045724,
2241
+ 0.0001893876894633693,
2242
+ 0.0005633379334515821,
2243
+ 0.0011171480096185459,
2244
+ 0.0016616107548916776,
2245
+ 0.0029292035450307736,
2246
+ 0.005264846139828986,
2247
+ 0.012242494636084102,
2248
+ 0.016604750782203977,
2249
+ 0.024259024810699935,
2250
+ 0.03793365696082476,
2251
+ 0.056260862167678366,
2252
+ 0.08534504244157619,
2253
+ 0.11429813474508296,
2254
+ 0.16028811236287877,
2255
+ 0.21177262054704893,
2256
+ 0.2962125158037449,
2257
+ 0.37266042675690825,
2258
+ 0.4546317668663741,
2259
+ 0.6048580262956107,
2260
+ 0.7293701816135423,
2261
+ 0.8903227941702802,
2262
+ 1.0697843935429485,
2263
+ 1.2742696449740636,
2264
+ 1.4819833108638463,
2265
+ 1.7068532735072812,
2266
+ 1.929604183386945,
2267
+ 2.159469133141078,
2268
+ 2.386826964967724,
2269
+ 2.5416179631625364,
2270
+ 2.7538099954777002,
2271
+ 2.966588713454744,
2272
+ 3.176673992247287,
2273
+ 3.3333980987126006,
2274
+ 3.478234276019996,
2275
+ 3.6219749923424867,
2276
+ 3.700142745928611,
2277
+ 3.8057899892159366,
2278
+ 3.8271760088910467,
2279
+ 3.8231954967966897,
2280
+ 3.9150393575803077,
2281
+ 3.822837483449713,
2282
+ 3.764643746344286,
2283
+ 3.7733524523694206,
2284
+ 3.6543886840827664,
2285
+ 3.5433424464506733,
2286
+ 3.463233535738656,
2287
+ 3.3218765362908047,
2288
+ 3.195179651215522,
2289
+ 3.081538158183209,
2290
+ 2.8765813819663832,
2291
+ 2.723801539303821,
2292
+ 2.5936464924301075,
2293
+ 2.4804556420886494,
2294
+ 2.3223201632530643,
2295
+ 2.1993241252598614,
2296
+ 2.0569885528876206,
2297
+ 1.9519496464260757,
2298
+ 1.836179872873818,
2299
+ 1.6975011320707634,
2300
+ 1.578547246339162,
2301
+ 1.4638091888112024,
2302
+ 1.3681048754118785,
2303
+ 1.2821800918789268,
2304
+ 1.1791573041948729,
2305
+ 1.076785522482062,
2306
+ 0.9967497875551646,
2307
+ 0.9221339821370131,
2308
+ 0.865998356394865,
2309
+ 0.8063778050699495,
2310
+ 0.7502350353909699,
2311
+ 0.6823568662671146,
2312
+ 0.6329646293148762,
2313
+ 0.5939483482827717,
2314
+ 0.5349607770273223,
2315
+ 0.5108319918266108,
2316
+ 0.4626753718297919,
2317
+ 0.4386528012360218,
2318
+ 0.3980960958323019,
2319
+ 0.37701195709510843,
2320
+ 0.34909668776915326,
2321
+ 0.32510486110305603,
2322
+ 0.30214175034110824,
2323
+ 0.2906782201078238,
2324
+ 0.2644927932018106,
2325
+ 0.24816749077627195,
2326
+ 0.23071658893759034,
2327
+ 0.22279553972798027,
2328
+ 0.2145660003561081,
2329
+ 0.19833289135811674,
2330
+ 0.19104343279940736,
2331
+ 0.18630969062615924,
2332
+ 0.17122356590974272,
2333
+ 0.16256370091610597,
2334
+ 0.16370453854272024,
2335
+ 0.16155117158688126,
2336
+ 0.15597191045746614,
2337
+ 0.15521851128395753,
2338
+ 0.1455741084575638,
2339
+ 0.14272275043634564,
2340
+ 0.15028346674264886,
2341
+ 0.1406467792379238,
2342
+ 0.14692351477665722,
2343
+ 0.14650954968147517,
2344
+ 0.15303755385247017,
2345
+ 0.1524964331692784,
2346
+ 0.14663504453998058,
2347
+ 0.15375767094732623,
2348
+ 0.15446245739800005,
2349
+ 0.1507233441134001,
2350
+ 0.16315560292862027,
2351
+ 0.16378579453717534,
2352
+ 0.1696334827755186,
2353
+ 0.17844272302193642,
2354
+ 0.18025781383080558,
2355
+ 0.18581683929933632,
2356
+ 0.18390211398101383,
2357
+ 0.19741324321145323,
2358
+ 0.20411801567018276,
2359
+ 0.20639138939424032,
2360
+ 0.21712433400741715,
2361
+ 0.22359529119182053,
2362
+ 0.23204714876609311,
2363
+ 0.2483376318379802,
2364
+ 0.24947070581565214,
2365
+ 0.269116317031859,
2366
+ 0.2745389484978376,
2367
+ 0.27933714461356807,
2368
+ 0.2897277667606744,
2369
+ 0.3063302430709394,
2370
+ 0.31385261127117453,
2371
+ 0.32590558414542714,
2372
+ 0.3361873167696719,
2373
+ 0.34271349225342623,
2374
+ 0.3566319719522163,
2375
+ 0.37016458249705075,
2376
+ 0.3862872449959042,
2377
+ 0.4040484269518529,
2378
+ 0.4089553351313656,
2379
+ 0.434036780433324,
2380
+ 0.44207313328351344,
2381
+ 0.4510553762788894,
2382
+ 0.47689655981345624,
2383
+ 0.49790903756602467,
2384
+ 0.5140955033635359,
2385
+ 0.5266928121991614,
2386
+ 0.5477413572683698,
2387
+ 0.5561372971776621,
2388
+ 0.5772966369829934,
2389
+ 0.5923997322556375,
2390
+ 0.6017525533409324,
2391
+ 0.6303399365966994,
2392
+ 0.6433008894008858,
2393
+ 0.6716400457618702,
2394
+ 0.6739205089246987,
2395
+ 0.71756805112616,
2396
+ 0.7234092558784413,
2397
+ 0.746498819398628,
2398
+ 0.7690038543733884,
2399
+ 0.7943741653511192,
2400
+ 0.8145080653487665,
2401
+ 0.824808053529717,
2402
+ 0.8615127622146919,
2403
+ 0.8707898067889397,
2404
+ 0.8980566064656023,
2405
+ 0.918884886303308,
2406
+ 0.9227527330953988,
2407
+ 0.9550883011726928,
2408
+ 0.994893585190142,
2409
+ 1.0093293537125234,
2410
+ 1.0156921300549746,
2411
+ 1.056797450801511,
2412
+ 1.0664425059064926,
2413
+ 1.0959228584133986,
2414
+ 1.108511165216795,
2415
+ 1.1343567868288849,
2416
+ 1.1564651302649676,
2417
+ 1.179886804534414,
2418
+ 1.2025146023396729,
2419
+ 1.2283302699931538,
2420
+ 1.247559197646807,
2421
+ 1.2748167575122258,
2422
+ 1.2873463878035492,
2423
+ 1.2987821765776217,
2424
+ 1.338122727399957,
2425
+ 1.3524415447265452,
2426
+ 1.3557990524473311,
2427
+ 1.3828006694399237,
2428
+ 1.4115785459764314,
2429
+ 1.4132818859235803,
2430
+ 1.4370927953133326,
2431
+ 1.4533954846958985,
2432
+ 1.456438967127433,
2433
+ 1.4689236631676839,
2434
+ 1.4867356526440778,
2435
+ 1.5158572472924416,
2436
+ 1.5316190118380857,
2437
+ 1.560846593483612,
2438
+ 1.5586363491200919,
2439
+ 1.5638202213256236,
2440
+ 1.5778999468362707,
2441
+ 1.5969536557344537,
2442
+ 1.5983882846190005,
2443
+ 1.6045935443688022,
2444
+ 1.6065983289309014,
2445
+ 1.620460193387399,
2446
+ 1.6173370090488424,
2447
+ 1.643900282018341,
2448
+ 1.6379997470475482,
2449
+ 1.6430704146518147,
2450
+ 1.6428473313450023,
2451
+ 1.6785380543085273,
2452
+ 1.669064935859909,
2453
+ 1.6591384741793036,
2454
+ 1.6692656045820675,
2455
+ 1.6552082467701248,
2456
+ 1.653656185064182,
2457
+ 1.648772874672551,
2458
+ 1.6436106652958447,
2459
+ 1.6465485180732828,
2460
+ 1.651516351740158,
2461
+ 1.6392177571778712,
2462
+ 1.6433409291001355,
2463
+ 1.6341463310293287,
2464
+ 1.6381746140857758,
2465
+ 1.6249974993149119,
2466
+ 1.6254555703097093,
2467
+ 1.612123013808272,
2468
+ 1.6113336378858734,
2469
+ 1.5993129051919426,
2470
+ 1.5848169970054098,
2471
+ 1.5677337199388621,
2472
+ 1.574474757332194,
2473
+ 1.546330699394645,
2474
+ 1.5394776411845952,
2475
+ 1.5365040784215365,
2476
+ 1.5298173741940686,
2477
+ 1.5081512443286473,
2478
+ 1.501333294059237,
2479
+ 1.4964679859965555,
2480
+ 1.4702160689677415,
2481
+ 1.4649884456727111,
2482
+ 1.4534950032903595,
2483
+ 1.4553580796407144,
2484
+ 1.430985909105914,
2485
+ 1.4164267078398354,
2486
+ 1.4009821443013446,
2487
+ 1.392360229802654,
2488
+ 1.3715165288864457,
2489
+ 1.3606536633519482,
2490
+ 1.3592037937811736,
2491
+ 1.3459346304502104,
2492
+ 1.3188761506200877,
2493
+ 1.2972095079330561,
2494
+ 1.2779394763885015,
2495
+ 1.2815035997383677,
2496
+ 1.2717573979081784,
2497
+ 1.242600924930284,
2498
+ 1.2332430595730264,
2499
+ 1.2226228772059426,
2500
+ 1.208195947774203,
2501
+ 1.2010572239989765,
2502
+ 1.178941701015404,
2503
+ 1.1714106499733636,
2504
+ 1.1622512930615336,
2505
+ 1.1528214699339843,
2506
+ 1.1345453846914633,
2507
+ 1.1228770970862805,
2508
+ 1.1193079604757066,
2509
+ 1.0908621889800072,
2510
+ 1.0905868082843202,
2511
+ 1.0872839949259854,
2512
+ 1.063423200173534,
2513
+ 1.0525816741326801,
2514
+ 1.0489983762253152,
2515
+ 1.02916046086952,
2516
+ 1.0190365428004855,
2517
+ 1.0122533569515508,
2518
+ 0.9949912364992107,
2519
+ 1.003094691493657,
2520
+ 0.9881544565738694,
2521
+ 0.9814086180879348,
2522
+ 0.9632124635215218,
2523
+ 0.9584311060673254,
2524
+ 0.9517396274088256,
2525
+ 0.9435853635516658,
2526
+ 0.9386052361734872,
2527
+ 0.9353821988556622,
2528
+ 0.9128839601706343,
2529
+ 0.9076009580449248,
2530
+ 0.9087588335585194,
2531
+ 0.89698468832734,
2532
+ 0.8984619839017157,
2533
+ 0.8941494802502798,
2534
+ 0.884113000915031,
2535
+ 0.8755967793488995,
2536
+ 0.8679538315773923,
2537
+ 0.8625404101224237,
2538
+ 0.8531159290357969,
2539
+ 0.84441567491059,
2540
+ 0.8405930535449289,
2541
+ 0.8451574112652418,
2542
+ 0.828994085504219,
2543
+ 0.8354690477142175,
2544
+ 0.8371431826263083,
2545
+ 0.8203836494064277,
2546
+ 0.8244813638209461,
2547
+ 0.8243822734558653,
2548
+ 0.8111331967197511,
2549
+ 0.8118847396746971,
2550
+ 0.7920502323413928,
2551
+ 0.793205807065344,
2552
+ 0.8024823757456109,
2553
+ 0.7983628642659322,
2554
+ 0.796243618228592,
2555
+ 0.7925460337799098,
2556
+ 0.7875282318365929,
2557
+ 0.7921061620542642,
2558
+ 0.7879014870690583,
2559
+ 0.7784809042090878,
2560
+ 0.7870957947285284,
2561
+ 0.7794927291529034,
2562
+ 0.7795142641664058,
2563
+ 0.7759747771093354,
2564
+ 0.7786727418335359,
2565
+ 0.7760175235891209,
2566
+ 0.7831662978643128,
2567
+ 0.7719063650063472,
2568
+ 0.7841492729567643,
2569
+ 0.7710187753285572,
2570
+ 0.7746292496323047,
2571
+ 0.7622349911346861,
2572
+ 0.7776335243547116,
2573
+ 0.7721689979477642,
2574
+ 0.7804794398142952,
2575
+ 0.7722050848097561,
2576
+ 0.7677315569466383,
2577
+ 0.7753176892173833,
2578
+ 0.7616630862252294,
2579
+ 0.7834074744669116,
2580
+ 0.7896770529373938,
2581
+ 0.7763210220318749,
2582
+ 0.7823112893498856,
2583
+ 0.7749713411855984,
2584
+ 0.7832204643367635,
2585
+ 0.7812887158164276,
2586
+ 0.7799224288116716,
2587
+ 0.7932036272583054,
2588
+ 0.7854372982880268,
2589
+ 0.7797096091276774,
2590
+ 0.7918651056344788,
2591
+ 0.7881521655414008,
2592
+ 0.8013079140165451,
2593
+ 0.7963105035666344,
2594
+ 0.7892357516110975,
2595
+ 0.7929722013984826,
2596
+ 0.7982929101711226,
2597
+ 0.8108717304220515,
2598
+ 0.7971744046484976,
2599
+ 0.8184511824988973,
2600
+ 0.8169317152341666,
2601
+ 0.826645110584307,
2602
+ 0.8186548184478597,
2603
+ 0.8224493842638443,
2604
+ 0.8269413567134053,
2605
+ 0.8263528977916872,
2606
+ 0.8272377661421995,
2607
+ 0.8348239252434935,
2608
+ 0.8433886201201992,
2609
+ 0.8488872906168385,
2610
+ 0.845047359600216,
2611
+ 0.8558105334929503,
2612
+ 0.8706910850715847,
2613
+ 0.8691753278239445,
2614
+ 0.8704512141818683,
2615
+ 0.8698344705300396,
2616
+ 0.8762352387528447,
2617
+ 0.8851533593920672,
2618
+ 0.8755638310066605,
2619
+ 0.8964328970787685,
2620
+ 0.9010721419756883,
2621
+ 0.8992397346259174,
2622
+ 0.904707625725382,
2623
+ 0.9019366217414911,
2624
+ 0.9186284699197259,
2625
+ 0.9251069784210728,
2626
+ 0.919224436749288,
2627
+ 0.9231947892867164,
2628
+ 0.9386977881478152,
2629
+ 0.9375849942292986,
2630
+ 0.9525856042737842,
2631
+ 0.9424239671770691,
2632
+ 0.953507358065919,
2633
+ 0.9672143782566534,
2634
+ 0.9676927139647078,
2635
+ 0.979837853741104,
2636
+ 0.982727096548308,
2637
+ 0.9821180739593267,
2638
+ 0.9880192369106013,
2639
+ 0.9910222654884235,
2640
+ 1.003266704215454,
2641
+ 1.0065541108929033,
2642
+ 1.0091729004992829,
2643
+ 1.0135648565851252,
2644
+ 1.0144230101327987,
2645
+ 1.0161879676501404,
2646
+ 1.0290100062029932,
2647
+ 1.0306831770701808,
2648
+ 1.0396096685009228,
2649
+ 1.0353168039435532,
2650
+ 1.045593152348999,
2651
+ 1.0500497722189523,
2652
+ 1.063821257569045,
2653
+ 1.0550384866635685,
2654
+ 1.0568581115329805,
2655
+ 1.0542408282835924,
2656
+ 1.061704378346666,
2657
+ 1.0772167871545655,
2658
+ 1.0727353800418817,
2659
+ 1.0817664400672946,
2660
+ 1.0774586508375126,
2661
+ 1.078700071303066,
2662
+ 1.0780193545590402,
2663
+ 1.0821332228202631,
2664
+ 1.0969319697406719,
2665
+ 1.090079497477767,
2666
+ 1.0945104682987332,
2667
+ 1.0928865470940212,
2668
+ 1.0941393167327726,
2669
+ 1.0860800132537851,
2670
+ 1.1050058996415009,
2671
+ 1.0903196392071701,
2672
+ 1.104911762223174,
2673
+ 1.0950499350726184,
2674
+ 1.0981556834254498,
2675
+ 1.0904314649565812,
2676
+ 1.1014469268199965,
2677
+ 1.0969371165084556,
2678
+ 1.0969636259640236,
2679
+ 1.0959976722134415,
2680
+ 1.097917469627491,
2681
+ 1.0954609450848973,
2682
+ 1.0920809784414562,
2683
+ 1.0929143952067737,
2684
+ 1.0953898198468328,
2685
+ 1.0852803937281483,
2686
+ 1.0831432100607958,
2687
+ 1.0877867712626945,
2688
+ 1.0904977275495222,
2689
+ 1.082776165633101,
2690
+ 1.0716494415280837,
2691
+ 1.0876468305458318,
2692
+ 1.0802744351344422,
2693
+ 1.0778985085034558,
2694
+ 1.080871035753614,
2695
+ 1.0743792945812431,
2696
+ 1.0786682406824015,
2697
+ 1.0654373609454575,
2698
+ 1.0583379326884488,
2699
+ 1.0538953995485578,
2700
+ 1.0606377818169477,
2701
+ 1.05930587505781,
2702
+ 1.0536834108691984,
2703
+ 1.0435076620001869,
2704
+ 1.0328949705456538,
2705
+ 1.0317892997250564,
2706
+ 1.0343999445960974,
2707
+ 1.0278276652470837,
2708
+ 1.0342249040214744,
2709
+ 1.021747966876356,
2710
+ 1.0230398689263023,
2711
+ 1.018649986789061,
2712
+ 1.0068322881296483,
2713
+ 1.0052928283804785,
2714
+ 0.9984261885613318,
2715
+ 1.004400148172753,
2716
+ 1.0094493811971854,
2717
+ 0.9944294977230107,
2718
+ 0.9889263815958088,
2719
+ 0.9868459590796739,
2720
+ 0.9885266915702112,
2721
+ 0.9788231229572864,
2722
+ 0.9772635930388676,
2723
+ 0.9762753414585988,
2724
+ 0.9714158020818771,
2725
+ 0.9683295949357063,
2726
+ 0.9668214503291501,
2727
+ 0.9670582995127672,
2728
+ 0.9595899368156758,
2729
+ 0.9613101886578086,
2730
+ 0.9610929299111056,
2731
+ 0.9600620721859777,
2732
+ 0.9483203208970378,
2733
+ 0.94885763936088,
2734
+ 0.94518957807747,
2735
+ 0.9510280069569664,
2736
+ 0.9432886890397936,
2737
+ 0.9533549758349102,
2738
+ 0.9433933032166623,
2739
+ 0.941920642459043,
2740
+ 0.9338516152145458,
2741
+ 0.9395663063956664,
2742
+ 0.9297553377977847,
2743
+ 0.9391954281399992,
2744
+ 0.9338801340084235,
2745
+ 0.9359206547483199,
2746
+ 0.9350414474142016,
2747
+ 0.932402391808922,
2748
+ 0.9393495374216849,
2749
+ 0.9338433017324901,
2750
+ 0.922446076218608,
2751
+ 0.932782331580882,
2752
+ 0.9271036068448516,
2753
+ 0.9344771337085668,
2754
+ 0.9331104954783173,
2755
+ 0.9337495461482239,
2756
+ 0.9304815160043569,
2757
+ 0.9309331756289515,
2758
+ 0.9365457990153223,
2759
+ 0.9335615203080045,
2760
+ 0.9306995154019174,
2761
+ 0.9383013171306605,
2762
+ 0.9377094074510247,
2763
+ 0.941272391143951,
2764
+ 0.9386243173141474,
2765
+ 0.9390371601339355,
2766
+ 0.9399666036718669,
2767
+ 0.9374407736081265,
2768
+ 0.9412281116202468,
2769
+ 0.9421526606540793,
2770
+ 0.9402903177662517,
2771
+ 0.9495206709118534,
2772
+ 0.9478727219222013,
2773
+ 0.9552083560709111,
2774
+ 0.954199934079683,
2775
+ 0.9525605796059171,
2776
+ 0.95830919000136,
2777
+ 0.9532855671303172,
2778
+ 0.9605487233043956,
2779
+ 0.9668314714353459,
2780
+ 0.9585870743606986,
2781
+ 0.9602488439441252,
2782
+ 0.9653346965603076,
2783
+ 0.961350089190382,
2784
+ 0.9644424444695088,
2785
+ 0.9727925945913781,
2786
+ 0.9727916069090033,
2787
+ 0.9744748730672546,
2788
+ 0.9769793974184174,
2789
+ 0.986217152734257,
2790
+ 0.9822788659980906,
2791
+ 0.9861520521680749,
2792
+ 0.9827492543654367,
2793
+ 0.9855712721447517,
2794
+ 0.9827166312708456,
2795
+ 0.9885074986663552,
2796
+ 0.996348153962157,
2797
+ 0.9925811406162325,
2798
+ 0.9902719302461036,
2799
+ 0.9946502661013112,
2800
+ 1.0003885958169156,
2801
+ 1.004844745599398,
2802
+ 1.0073392049830836,
2803
+ 1.006299150863926,
2804
+ 1.0074977399284748,
2805
+ 1.009045426504688,
2806
+ 1.0171285081945434,
2807
+ 1.0086406569563735,
2808
+ 1.0172600073865872,
2809
+ 1.0164015326301852,
2810
+ 1.017538403631784,
2811
+ 1.0204471945205174,
2812
+ 1.0233063950106376,
2813
+ 1.0222692688755806,
2814
+ 1.0302945770681917,
2815
+ 1.0331941517989192,
2816
+ 1.0270288641313001,
2817
+ 1.030421697580727,
2818
+ 1.0336843169886263,
2819
+ 1.0366289177089019,
2820
+ 1.0432585817303976,
2821
+ 1.043920922919083,
2822
+ 1.0428751256817734,
2823
+ 1.043778082228538,
2824
+ 1.0484176782645245,
2825
+ 1.0412064577209246,
2826
+ 1.047493179300899,
2827
+ 1.054794889489311,
2828
+ 1.047334484959325,
2829
+ 1.0584778341930487,
2830
+ 1.0459401333271379,
2831
+ 1.0585845314864575,
2832
+ 1.0535058514397755,
2833
+ 1.0594073525547498,
2834
+ 1.0564071378850466,
2835
+ 1.0643846500267646,
2836
+ 1.0645947920133665,
2837
+ 1.061684826178107,
2838
+ 1.0665495439697907,
2839
+ 1.0669984215302721,
2840
+ 1.0627643057466778,
2841
+ 1.0597103284985392,
2842
+ 1.0648334365478918,
2843
+ 1.070685745544011,
2844
+ 1.0716814696058594,
2845
+ 1.0652858304316064,
2846
+ 1.0681692826446232,
2847
+ 1.0718296249496484,
2848
+ 1.0686810594013272,
2849
+ 1.0717902144037137,
2850
+ 1.075582056467771,
2851
+ 1.067881292169344,
2852
+ 1.07668357176341,
2853
+ 1.0764000348415195,
2854
+ 1.0753342660773835,
2855
+ 1.0648104174058763,
2856
+ 1.0758128523315373,
2857
+ 1.0765411747999682,
2858
+ 1.0677120622062197,
2859
+ 1.0782643977327901,
2860
+ 1.072687710599762,
2861
+ 1.074172564836052,
2862
+ 1.0753212697947956,
2863
+ 1.074763364945849,
2864
+ 1.0702798852141278,
2865
+ 1.0748580416098021,
2866
+ 1.0744369001756,
2867
+ 1.064943051926012,
2868
+ 1.0761097489182543,
2869
+ 1.0751356571382167,
2870
+ 1.0688163907465018,
2871
+ 1.0657463660450512,
2872
+ 1.07243099770847,
2873
+ 1.071117204383842,
2874
+ 1.064950505211859,
2875
+ 1.0664896755808597,
2876
+ 1.0778101025905287,
2877
+ 1.0671681324055535,
2878
+ 1.0694486898975002,
2879
+ 1.063560453350312,
2880
+ 1.0619416917366973,
2881
+ 1.060911303487061,
2882
+ 1.059341062614249,
2883
+ 1.0613833937587471,
2884
+ 1.0587890090216507,
2885
+ 1.0584367574751585,
2886
+ 1.0569559476033805,
2887
+ 1.0567245106983263,
2888
+ 1.0604061129926166,
2889
+ 1.0462987358206286,
2890
+ 1.0485986239875995,
2891
+ 1.0518674329855195,
2892
+ 1.0555822085998563,
2893
+ 1.0546406852680474,
2894
+ 1.0392942713740427,
2895
+ 1.0459369566415182,
2896
+ 1.0389008724179507,
2897
+ 1.043139730269495,
2898
+ 1.0358357641442981,
2899
+ 1.0389233837167264,
2900
+ 1.0366498871820473,
2901
+ 1.0306730931232315,
2902
+ 1.026610534217457,
2903
+ 1.0398467345600997,
2904
+ 1.027012589452925,
2905
+ 1.0265783293122204,
2906
+ 1.0348172984585107,
2907
+ 1.0231090521590884,
2908
+ 1.0281077933199276,
2909
+ 1.0176338159906018,
2910
+ 1.0181790627320033,
2911
+ 1.0152932213740273,
2912
+ 1.0186977711916365,
2913
+ 1.011131479062631,
2914
+ 1.0133151117951906,
2915
+ 1.0073486966717236,
2916
+ 1.0046440630753593,
2917
+ 1.0050921002333422,
2918
+ 1.0035739852053693,
2919
+ 1.0001774504660201,
2920
+ 1.0036481699291784,
2921
+ 0.992602431589528,
2922
+ 0.9971721463756513,
2923
+ 1.0015094432314962,
2924
+ 0.9915076151715196,
2925
+ 0.9956244416977034,
2926
+ 0.9901067743975878,
2927
+ 0.9929911270125407,
2928
+ 0.985444542337924,
2929
+ 0.9831372928276443,
2930
+ 0.9836739217078853,
2931
+ 0.9947974050383239,
2932
+ 0.9859453255558746,
2933
+ 0.9880740150101571,
2934
+ 0.9766512667496746,
2935
+ 0.9832055379188556,
2936
+ 0.9785666630569676,
2937
+ 0.9781899062666697,
2938
+ 0.9720816436404147,
2939
+ 0.9727068058809032,
2940
+ 0.9728743622833201,
2941
+ 0.974085070927809,
2942
+ 0.973947962086623,
2943
+ 0.972921459112055,
2944
+ 0.9703261883071005,
2945
+ 0.9735268527360599,
2946
+ 0.9698313671195005,
2947
+ 0.9674169072045548,
2948
+ 0.9689923541981657,
2949
+ 0.9636639342613723,
2950
+ 0.9712304071088769,
2951
+ 0.9705586056358011,
2952
+ 0.9639651678862723,
2953
+ 0.9603291444961758,
2954
+ 0.9632743109361301,
2955
+ 0.9613354705250556,
2956
+ 0.9603468620562433,
2957
+ 0.9668290732115201,
2958
+ 0.956552588200526,
2959
+ 0.9581483779633988,
2960
+ 0.9625556663393,
2961
+ 0.962806251777451,
2962
+ 0.9587215390670715,
2963
+ 0.9598258813274306,
2964
+ 0.9636863202496552,
2965
+ 0.9548168000627462,
2966
+ 0.961102990275019,
2967
+ 0.9623536524715166,
2968
+ 0.962575200200487,
2969
+ 0.9570116735211588,
2970
+ 0.9593750608728443,
2971
+ 0.9597960590194585,
2972
+ 0.9591441959672768,
2973
+ 0.9605488716196416,
2974
+ 0.9553804146014208,
2975
+ 0.958974253217991,
2976
+ 0.9570622332294098,
2977
+ 0.9604573957702673,
2978
+ 0.9613178220506787,
2979
+ 0.9643679138075827,
2980
+ 0.962572887707135,
2981
+ 0.9647949314769597,
2982
+ 0.9615078304431195,
2983
+ 0.9666909045042915,
2984
+ 0.9619969884766013,
2985
+ 0.966568400810563,
2986
+ 0.9629177390456126,
2987
+ 0.9591935757575609,
2988
+ 0.9656548630611277,
2989
+ 0.9656570956584003,
2990
+ 0.9651743845087508,
2991
+ 0.9724993093671513,
2992
+ 0.9674795075354047,
2993
+ 0.9668194076940835,
2994
+ 0.9660322541980219,
2995
+ 0.9707811813414604,
2996
+ 0.9692537026186258,
2997
+ 0.9703438400804577,
2998
+ 0.9689356014847539,
2999
+ 0.969217156177742,
3000
+ 0.970736600032492,
3001
+ 0.9714817846583618,
3002
+ 0.9709650606604946,
3003
+ 0.9780273040149474,
3004
+ 0.9765671138697228,
3005
+ 0.9803166756162116,
3006
+ 0.9734193852557375,
3007
+ 0.9816155045097363,
3008
+ 0.9777716205022293,
3009
+ 0.9790332023085935,
3010
+ 0.9754738889640283,
3011
+ 0.9851155884501237,
3012
+ 0.9820883462652484,
3013
+ 0.9796859958537458,
3014
+ 0.9777105310298998,
3015
+ 0.9847224072945083,
3016
+ 0.9847272001359251,
3017
+ 0.9868648602706234,
3018
+ 0.9833714254781823,
3019
+ 0.9855703563105102,
3020
+ 0.9860609391107217,
3021
+ 0.9857609820816853,
3022
+ 0.9887216393252352,
3023
+ 0.9861032074492428,
3024
+ 0.9937801762595792,
3025
+ 0.9883363991065163,
3026
+ 0.9910215229167663,
3027
+ 0.988770305433968,
3028
+ 0.9962650227630518,
3029
+ 0.9934128480416996,
3030
+ 0.9955938137258605,
3031
+ 0.994777672726556,
3032
+ 0.9933311119405447,
3033
+ 0.9978285747576356,
3034
+ 0.9880600340016884,
3035
+ 0.998228179630567,
3036
+ 0.9967394486986126,
3037
+ 0.9979622451468085,
3038
+ 1.001939340368187,
3039
+ 1.003211744849433,
3040
+ 0.9982091422642194,
3041
+ 0.993194908030067,
3042
+ 0.9991179242103551,
3043
+ 1.000958214854733,
3044
+ 1.0020470165841637,
3045
+ 1.005208712176451,
3046
+ 1.0034764201128348,
3047
+ 0.999179407574525,
3048
+ 1.0002271765012773,
3049
+ 1.0087952693267925,
3050
+ 1.0061849649418364,
3051
+ 1.0082639087863192,
3052
+ 1.0107129054185109,
3053
+ 1.0106579612304947,
3054
+ 1.0083499049701834,
3055
+ 1.0013939339896334,
3056
+ 1.0037452355864245,
3057
+ 1.0068758724617082,
3058
+ 1.0078053506447948,
3059
+ 1.0101818703127337,
3060
+ 1.0081799350620502,
3061
+ 1.0094509388602808,
3062
+ 1.0071002927783204,
3063
+ 1.0089879758880718,
3064
+ 1.0097807406341026,
3065
+ 1.0099479984837523,
3066
+ 1.010353241265296,
3067
+ 1.0151760291523193,
3068
+ 1.011328792634647,
3069
+ 1.009241222532109,
3070
+ 1.0102433055981919,
3071
+ 1.0167359080751892,
3072
+ 1.0163268801442633,
3073
+ 1.0102961204325334,
3074
+ 1.0168470371157274,
3075
+ 1.0117071017806807,
3076
+ 1.0089258637095548,
3077
+ 1.0108994701264178,
3078
+ 1.0133250287062598,
3079
+ 1.0145305782994918,
3080
+ 1.0104246978233418,
3081
+ 1.011744520403041,
3082
+ 1.0132461313896879,
3083
+ 1.005317716705398,
3084
+ 1.0127764438767672,
3085
+ 1.0142179526655104,
3086
+ 1.01278426187525,
3087
+ 1.0130433749607521,
3088
+ 1.0086053067840766,
3089
+ 1.0165475014207654,
3090
+ 1.0105686199715416,
3091
+ 1.008449031000742,
3092
+ 1.0077537781982293,
3093
+ 1.0179184140138342,
3094
+ 1.0148790963787344,
3095
+ 1.0103511911885714,
3096
+ 1.0101754038195512,
3097
+ 1.0087067678078814,
3098
+ 1.0082611597550937,
3099
+ 1.0133637857635334,
3100
+ 1.0111631353523773,
3101
+ 1.0107797393859967,
3102
+ 1.01222095346458,
3103
+ 1.014009181123183,
3104
+ 1.013031675458591,
3105
+ 1.015238640288638,
3106
+ 1.008102963457755,
3107
+ 1.0065279928445992,
3108
+ 1.0070872215390312,
3109
+ 1.00751467454125,
3110
+ 1.0124053918405254,
3111
+ 1.0083004222948324,
3112
+ 1.0083532161966544,
3113
+ 1.0108118141517268,
3114
+ 1.0044760104603876,
3115
+ 1.0071744147640753,
3116
+ 1.0105528659754712,
3117
+ 1.0064014643450525,
3118
+ 1.0037420261844665,
3119
+ 1.0058791450481304,
3120
+ 1.0040640761571773,
3121
+ 1.0068331496644762,
3122
+ 0.9997646131268381,
3123
+ 1.0077738605528812,
3124
+ 1.0066684022393841,
3125
+ 1.0023544980855792,
3126
+ 1.0012925774134804,
3127
+ 1.003688456353002,
3128
+ 0.9958496471148822,
3129
+ 1.0047017524411697,
3130
+ 1.0030036835807878,
3131
+ 1.0016630199562617,
3132
+ 0.9985966693474204,
3133
+ 1.0013958865231292,
3134
+ 1.004828605966289,
3135
+ 1.000513086446825,
3136
+ 0.9973828174778883,
3137
+ 0.9996302568329111,
3138
+ 1.0017871220073455,
3139
+ 1.0024700376559288,
3140
+ 0.9965085542860578,
3141
+ 0.9973000864402735,
3142
+ 0.9987876275197508,
3143
+ 0.9962906819421039,
3144
+ 0.998766366759863,
3145
+ 0.9981328936910093,
3146
+ 0.9999221332110925,
3147
+ 0.9938597361549188,
3148
+ 0.9980208465193354,
3149
+ 1.0021420096600935,
3150
+ 0.9973967556222645,
3151
+ 0.9965333560606494,
3152
+ 0.9943900397954254,
3153
+ 0.9929396479257642,
3154
+ 0.997845996882419,
3155
+ 0.9940152851459233,
3156
+ 0.9936604295887944,
3157
+ 0.9924898086929136,
3158
+ 0.9914313417440929,
3159
+ 0.9957120851136743,
3160
+ 0.9958968025443841,
3161
+ 0.9961105327668648,
3162
+ 0.9976746300206119,
3163
+ 0.9946843964995794,
3164
+ 0.9949643713245341,
3165
+ 0.9921872275390573,
3166
+ 0.9969529014958962,
3167
+ 0.9981170617484787,
3168
+ 0.9929286589833203,
3169
+ 0.9954905794499771,
3170
+ 0.9943927387802237,
3171
+ 1.0027649726012127,
3172
+ 0.9953748390124476,
3173
+ 0.9968794515899267,
3174
+ 0.99736471661078,
3175
+ 0.9942589583728401,
3176
+ 0.9953815605667453,
3177
+ 0.9978170140496789,
3178
+ 0.9965975337911758,
3179
+ 0.9963546703935401,
3180
+ 0.9963448275854297,
3181
+ 0.9976803657541532,
3182
+ 0.9951191230577847,
3183
+ 0.9977465500787982,
3184
+ 1.0023922338745253,
3185
+ 0.996954614566967,
3186
+ 1.001642704424899,
3187
+ 1.0006830431368203,
3188
+ 1.000996589255577,
3189
+ 0.9990289403448708,
3190
+ 1.0005936419357446,
3191
+ 0.9967663074202598,
3192
+ 0.9997298431428571,
3193
+ 0.9984354113651225,
3194
+ 1.0042758402228738,
3195
+ 1.00123387565652,
3196
+ 1.0033648007228912,
3197
+ 0.9991527403408492,
3198
+ 1.002205646905058,
3199
+ 0.9983936472017861,
3200
+ 1.0070451916313423,
3201
+ 1.0016347488447954,
3202
+ 1.005194880252501,
3203
+ 1.0042903761248947,
3204
+ 1.0049363409384877,
3205
+ 0.9987867403783125,
3206
+ 1.0031951650260407,
3207
+ 0.9998819329889237,
3208
+ 1.0025671853979004,
3209
+ 1.0034979810976494,
3210
+ 1.0083152209646782,
3211
+ 1.0065122076888802,
3212
+ 0.9980218858677913,
3213
+ 1.0064849466768555,
3214
+ 1.0042555542616471,
3215
+ 1.0028849305792267,
3216
+ 1.0036316738761997,
3217
+ 1.00798687733228,
3218
+ 1.0089109217750938,
3219
+ 1.0103741330789557,
3220
+ 1.0055584789944,
3221
+ 1.0102000805726872,
3222
+ 1.0037961706445695,
3223
+ 1.0087453012366372,
3224
+ 1.0091397206028492,
3225
+ 1.010412250302881,
3226
+ 1.0094530314787529,
3227
+ 1.013658367035767,
3228
+ 1.0079364326302716,
3229
+ 1.0107875005250926,
3230
+ 1.0068334034658664,
3231
+ 1.0122284294815678,
3232
+ 1.0089939728449868,
3233
+ 1.0097633953794203,
3234
+ 1.0124231782440805,
3235
+ 1.0120127787907445,
3236
+ 1.0150489197044923,
3237
+ 1.0148865246482512,
3238
+ 1.0066413351883332,
3239
+ 1.011327656197816,
3240
+ 1.013296278565914,
3241
+ 1.014582993613999,
3242
+ 1.0103229635347406,
3243
+ 1.0125919459956816,
3244
+ 1.0075058838253497,
3245
+ 1.0097694534543151,
3246
+ 1.0118420139190456,
3247
+ 1.012085600834483,
3248
+ 1.014919484456457,
3249
+ 1.0128824522191233,
3250
+ 1.0124883486731446,
3251
+ 1.0105998670083258,
3252
+ 1.0124091878248127,
3253
+ 1.0095691047820177,
3254
+ 1.0100579152405762,
3255
+ 1.0106503939654587,
3256
+ 1.0103489142587725,
3257
+ 1.0145270003723423,
3258
+ 1.0184717743708809,
3259
+ 1.009693906752944,
3260
+ 1.0129641053068983,
3261
+ 1.0110326356113084,
3262
+ 1.0139255969933196,
3263
+ 1.01176609785887,
3264
+ 1.0166938431244776,
3265
+ 1.0112840848221711,
3266
+ 1.0144541380949652,
3267
+ 1.0110547775561634,
3268
+ 1.0098626978814218,
3269
+ 1.0145137303835867,
3270
+ 1.0091177933974849,
3271
+ 1.0095338293735592,
3272
+ 1.014937211304279,
3273
+ 1.0139426656861572,
3274
+ 1.0115029596749667,
3275
+ 1.0104434909263154,
3276
+ 1.005374215222365,
3277
+ 1.0092566403169263,
3278
+ 1.0023924058106153,
3279
+ 1.0026884492170127,
3280
+ 0.9972294235473738,
3281
+ 0.9935880446640288,
3282
+ 0.991634578331869,
3283
+ 0.990552219766958,
3284
+ 0.9862542801329809,
3285
+ 0.9869019411995659,
3286
+ 0.985492430460885,
3287
+ 0.9847823546014927,
3288
+ 0.9795800972176045,
3289
+ 0.980311356397598,
3290
+ 0.9716019585793462,
3291
+ 0.9756495529116662,
3292
+ 0.972938373141394,
3293
+ 0.9667355041879523,
3294
+ 0.9660789819374823,
3295
+ 0.9628791584614776,
3296
+ 0.9573351104050823,
3297
+ 0.9588551118299802,
3298
+ 0.95570896149519,
3299
+ 0.9540685861912852,
3300
+ 0.9470605244687507,
3301
+ 0.9518524564458007,
3302
+ 0.9415898382245526,
3303
+ 0.9428354125750693,
3304
+ 0.9394772439228899,
3305
+ 0.9366761042070643,
3306
+ 0.9320756605032575,
3307
+ 0.9311822325189377,
3308
+ 0.9308541091747434,
3309
+ 0.9246960764193332,
3310
+ 0.9294707455503577,
3311
+ 0.923660842645585,
3312
+ 0.9217282275243853,
3313
+ 0.9180311900194932,
3314
+ 0.9210827698980233,
3315
+ 0.9120800664627262,
3316
+ 0.9137009832559015,
3317
+ 0.9099619282658168,
3318
+ 0.9021182778799939,
3319
+ 0.9042618926328299,
3320
+ 0.8983916173117508,
3321
+ 0.9015953733981721,
3322
+ 0.8979457947641861,
3323
+ 0.8918811765489074,
3324
+ 0.8978273674929002,
3325
+ 0.893003043487992,
3326
+ 0.8849675938119151,
3327
+ 0.8846271163501337,
3328
+ 0.8811846039521196,
3329
+ 0.8804809657258561,
3330
+ 0.8759570328953816,
3331
+ 0.8740605091928058,
3332
+ 0.8759077158696247,
3333
+ 0.8712547755196367,
3334
+ 0.865878734313275,
3335
+ 0.8650397224778575,
3336
+ 0.8647247999984924,
3337
+ 0.8625866172951747,
3338
+ 0.8554958260532884,
3339
+ 0.8591916183848747,
3340
+ 0.8583056841765431,
3341
+ 0.8541348042912847,
3342
+ 0.8520003406594215,
3343
+ 0.8481399478994281,
3344
+ 0.8448586691011525,
3345
+ 0.8460465335208042,
3346
+ 0.8432910527205392,
3347
+ 0.84143802322004,
3348
+ 0.8361295675579445,
3349
+ 0.8368474486452007,
3350
+ 0.8295876720513634,
3351
+ 0.8301448097309886,
3352
+ 0.8241471948003631,
3353
+ 0.8258708842361097,
3354
+ 0.8235191623630773,
3355
+ 0.8223148979631417,
3356
+ 0.8193182719588973,
3357
+ 0.8199086645758362,
3358
+ 0.8161045074433769,
3359
+ 0.8170989136805308,
3360
+ 0.81250961107232,
3361
+ 0.8114003961986151,
3362
+ 0.8045494103260266,
3363
+ 0.8072321087698905,
3364
+ 0.8065778096357549,
3365
+ 0.8034447244995498,
3366
+ 0.7990790823229261,
3367
+ 0.7955888365171736,
3368
+ 0.7956070136760797,
3369
+ 0.7919459065924146,
3370
+ 0.7891598984062674,
3371
+ 0.7877579472259415,
3372
+ 0.7873889078754732,
3373
+ 0.7824462478853124,
3374
+ 0.7803806999590643,
3375
+ 0.778863400939972,
3376
+ 0.7761323944815545,
3377
+ 0.7758009127692903,
3378
+ 0.7716958900501024,
3379
+ 0.7730284105123604,
3380
+ 0.7700544359023274,
3381
+ 0.7667587162728312,
3382
+ 0.7660552134396286,
3383
+ 0.7631785534929628,
3384
+ 0.7640940591182316,
3385
+ 0.7615382616769695,
3386
+ 0.757489427103436,
3387
+ 0.7566588363749697,
3388
+ 0.7544487392071931,
3389
+ 0.75147867027033,
3390
+ 0.7524200618454892,
3391
+ 0.7483554858743833,
3392
+ 0.7444586370902645,
3393
+ 0.7440271684131083,
3394
+ 0.7402432622060425,
3395
+ 0.7423636085928529,
3396
+ 0.7419723271178625,
3397
+ 0.736820622673311,
3398
+ 0.7339179005017514,
3399
+ 0.7341964154341403,
3400
+ 0.7327472011668551,
3401
+ 0.7276672146149469,
3402
+ 0.7282869476894844,
3403
+ 0.72349777382225,
3404
+ 0.7213783763204444,
3405
+ 0.7192165460802753,
3406
+ 0.7176482852755949,
3407
+ 0.7179884870471697,
3408
+ 0.7142693882815376,
3409
+ 0.7138997455113103,
3410
+ 0.7122818483896985,
3411
+ 0.7098787181551084,
3412
+ 0.7098666995748744,
3413
+ 0.7056625860524126,
3414
+ 0.70364886371525,
3415
+ 0.7016244554576974,
3416
+ 0.7031936321530332,
3417
+ 0.697987155719534,
3418
+ 0.6946646537815256,
3419
+ 0.695589947410086,
3420
+ 0.6932553049737951,
3421
+ 0.6935250704948418,
3422
+ 0.6921981562386472,
3423
+ 0.6875590522467832,
3424
+ 0.6837225475525032,
3425
+ 0.6847905593543757,
3426
+ 0.681353657258388,
3427
+ 0.6816749223042211,
3428
+ 0.6792932532806103,
3429
+ 0.6786407615410364,
3430
+ 0.676683518639144,
3431
+ 0.6746237074936474,
3432
+ 0.6723953763584811,
3433
+ 0.672289007657788,
3434
+ 0.6680573029859421,
3435
+ 0.665637030560439,
3436
+ 0.6641775994336555,
3437
+ 0.6630005150108912,
3438
+ 0.6642163403023156,
3439
+ 0.6596276766812089,
3440
+ 0.6522787180256335,
3441
+ 0.6558524963521443,
3442
+ 0.649358916382385,
3443
+ 0.6524779723218828,
3444
+ 0.6497472168045483,
3445
+ 0.6483624143577238,
3446
+ 0.6435603825720579,
3447
+ 0.6429869247718771,
3448
+ 0.6414306031685696,
3449
+ 0.6359181711345828,
3450
+ 0.6401468331057459,
3451
+ 0.6361670815416254,
3452
+ 0.6340601584129874,
3453
+ 0.6320923625105488,
3454
+ 0.6305652413701621,
3455
+ 0.6283443598525426,
3456
+ 0.6273785972660096,
3457
+ 0.6288859746455602,
3458
+ 0.6248671298430851,
3459
+ 0.6228951001616625,
3460
+ 0.6202009386865768,
3461
+ 0.6224040654300549,
3462
+ 0.6141423744082911,
3463
+ 0.6163172515786226,
3464
+ 0.6155448084287933,
3465
+ 0.6068076298592768,
3466
+ 0.6083534530852912,
3467
+ 0.6028208357935216,
3468
+ 0.6049011604999885,
3469
+ 0.6063930335122222,
3470
+ 0.6020420162837629,
3471
+ 0.5994586571038741,
3472
+ 0.598524599675718,
3473
+ 0.595295732443405,
3474
+ 0.5951156675917648,
3475
+ 0.5944398974653701,
3476
+ 0.5906274097846065,
3477
+ 0.5869111242516961,
3478
+ 0.5888163688961311,
3479
+ 0.5852072636640486,
3480
+ 0.5852493597153907,
3481
+ 0.5808710282449263,
3482
+ 0.5811656701951567,
3483
+ 0.5781364667254598,
3484
+ 0.5772920825428615,
3485
+ 0.5747452176781523,
3486
+ 0.5733235295444241,
3487
+ 0.5713796444987742,
3488
+ 0.5677431466960173,
3489
+ 0.5679923606456926,
3490
+ 0.5693060256691836,
3491
+ 0.5633545642917466,
3492
+ 0.5636964841624028,
3493
+ 0.5644455430347604,
3494
+ 0.5568722222675269,
3495
+ 0.5566017151227824,
3496
+ 0.5555129055506874,
3497
+ 0.5536417854826409,
3498
+ 0.5534358364356338,
3499
+ 0.5501553293861638,
3500
+ 0.5472041181785113,
3501
+ 0.5448503598995917,
3502
+ 0.5433422160881444,
3503
+ 0.5415688662227425,
3504
+ 0.5409427451877514,
3505
+ 0.5417226760827585,
3506
+ 0.5392464015574642,
3507
+ 0.5381773661774348,
3508
+ 0.5329865853641188,
3509
+ 0.5301810332027342,
3510
+ 0.5310641063760345,
3511
+ 0.527905451423404,
3512
+ 0.5253865352295296,
3513
+ 0.5280268171476415,
3514
+ 0.5257189718737186,
3515
+ 0.5237679151899038,
3516
+ 0.5214025866757298,
3517
+ 0.5182835293721195,
3518
+ 0.5179156883578601,
3519
+ 0.517280738125693,
3520
+ 0.511804353763726,
3521
+ 0.5141551055008646,
3522
+ 0.5079237936518917,
3523
+ 0.5081067311395456,
3524
+ 0.5061437815409198,
3525
+ 0.5039875489103116,
3526
+ 0.5057151926654471,
3527
+ 0.5020606854438887,
3528
+ 0.5014724515334223,
3529
+ 0.49631465247807943,
3530
+ 0.4970356398645146,
3531
+ 0.49624516347117476,
3532
+ 0.4954830867636698,
3533
+ 0.49487399056746056,
3534
+ 0.49316755699797565,
3535
+ 0.48945757141869156,
3536
+ 0.4856681509936205,
3537
+ 0.48492717876652897,
3538
+ 0.48286931894147966,
3539
+ 0.4827958673806879,
3540
+ 0.4829560670939351,
3541
+ 0.4775803700384457,
3542
+ 0.47719598093897964,
3543
+ 0.47426283647667605,
3544
+ 0.4752262068654239,
3545
+ 0.4729381209059289,
3546
+ 0.47079568470697036,
3547
+ 0.4692530902257892,
3548
+ 0.4688495106645157,
3549
+ 0.4654590966069999,
3550
+ 0.46498664437240556,
3551
+ 0.46444977517582925,
3552
+ 0.4622369777822456,
3553
+ 0.46206439120911663,
3554
+ 0.460518256672539,
3555
+ 0.45757793140768643,
3556
+ 0.4560710611987243,
3557
+ 0.45392023896590683,
3558
+ 0.45495597241507013,
3559
+ 0.4490916134267583,
3560
+ 0.4481952659694284,
3561
+ 0.44879952818285834,
3562
+ 0.4460309658377022,
3563
+ 0.4455392256545923,
3564
+ 0.4438420785546879,
3565
+ 0.44181141825067477,
3566
+ 0.44087360912667994,
3567
+ 0.435429460122947,
3568
+ 0.4392551981890342,
3569
+ 0.4342556132521299,
3570
+ 0.43616215621347243,
3571
+ 0.4326539178072627,
3572
+ 0.4311188837857145,
3573
+ 0.4300821673092921,
3574
+ 0.4267207380914352,
3575
+ 0.428766390038503,
3576
+ 0.42503537930966206,
3577
+ 0.4264377944227957,
3578
+ 0.42359671481776545,
3579
+ 0.42213474657234795,
3580
+ 0.4197876419940333,
3581
+ 0.41667597900963277,
3582
+ 0.4149556065129158,
3583
+ 0.4170261210816035,
3584
+ 0.41689770927308295,
3585
+ 0.41305865653517193,
3586
+ 0.4122611184845047,
3587
+ 0.4091016232281777,
3588
+ 0.40842246189929193,
3589
+ 0.40722674828602135,
3590
+ 0.40751524157943725,
3591
+ 0.40562041603550225,
3592
+ 0.40223575901699926,
3593
+ 0.4037900170072537,
3594
+ 0.3983156385947205,
3595
+ 0.3982006942938558,
3596
+ 0.3947425363735934,
3597
+ 0.3958664294098726,
3598
+ 0.3923578126353388,
3599
+ 0.3923355948474448,
3600
+ 0.3909768348633617,
3601
+ 0.3879641327087555,
3602
+ 0.3886354699429863,
3603
+ 0.3852580859837911,
3604
+ 0.38715847366424644,
3605
+ 0.38286081386362736,
3606
+ 0.38342445446560675,
3607
+ 0.38212705579389267,
3608
+ 0.3776566670987186,
3609
+ 0.37793286654807584,
3610
+ 0.37719512659208054,
3611
+ 0.37544723819460263,
3612
+ 0.3728660803145021,
3613
+ 0.3726270382918778,
3614
+ 0.3684730751129477,
3615
+ 0.3687929789710102,
3616
+ 0.36736133803280946,
3617
+ 0.3673852102690251,
3618
+ 0.36394846273637665,
3619
+ 0.3620244687587174,
3620
+ 0.36260804640127964,
3621
+ 0.3614104552532814,
3622
+ 0.35927325519307446,
3623
+ 0.3593092403332248,
3624
+ 0.3554065206761515,
3625
+ 0.3570232048342764,
3626
+ 0.35073882825321046,
3627
+ 0.352795350685355,
3628
+ 0.3516892896148408,
3629
+ 0.3480984810955439,
3630
+ 0.3473625833844125,
3631
+ 0.346282218853849,
3632
+ 0.34517283258092296,
3633
+ 0.3418145009410396,
3634
+ 0.3424560949442187,
3635
+ 0.34085779710654734,
3636
+ 0.33961878224205544,
3637
+ 0.3358377337553314,
3638
+ 0.3340850237606683,
3639
+ 0.33558356218887836,
3640
+ 0.3327305408790945,
3641
+ 0.33212143822424306,
3642
+ 0.33036919541322907,
3643
+ 0.32874109733861656,
3644
+ 0.3265362620989784,
3645
+ 0.32657056943298995,
3646
+ 0.32624939814805676,
3647
+ 0.32338790075141466,
3648
+ 0.3230901592340656,
3649
+ 0.3198005184025642,
3650
+ 0.3190694484532468,
3651
+ 0.3199092121768159,
3652
+ 0.31578012021097074,
3653
+ 0.3163228175489952,
3654
+ 0.3160611480945715,
3655
+ 0.3135890867289449,
3656
+ 0.3113554212909255,
3657
+ 0.30918407448031066,
3658
+ 0.30785473360987686,
3659
+ 0.30568482194707114,
3660
+ 0.304734408645919,
3661
+ 0.3036041186800125,
3662
+ 0.3026012773524256,
3663
+ 0.3015136618279663,
3664
+ 0.299049870650125,
3665
+ 0.2982855994684066,
3666
+ 0.296565924247462,
3667
+ 0.29660763250459954,
3668
+ 0.29284139931904135,
3669
+ 0.2924553207935976,
3670
+ 0.2906863097080733,
3671
+ 0.2889999881756913,
3672
+ 0.2891280172130569,
3673
+ 0.28943113372020846,
3674
+ 0.28688598736439086,
3675
+ 0.2866203753736519,
3676
+ 0.28343650696336525,
3677
+ 0.2811561809645442,
3678
+ 0.28001013711214306,
3679
+ 0.2779986176497467,
3680
+ 0.27747742476980103,
3681
+ 0.27627266582626975,
3682
+ 0.2765712390836448,
3683
+ 0.27363490199122886,
3684
+ 0.2730579188254227,
3685
+ 0.270349666771283,
3686
+ 0.26936925652506816,
3687
+ 0.2695483686548437,
3688
+ 0.2663799580165017,
3689
+ 0.2668184013490298,
3690
+ 0.2644145732172794,
3691
+ 0.26282075866098853,
3692
+ 0.2605073551280741,
3693
+ 0.25868445334874773,
3694
+ 0.25721184998143926,
3695
+ 0.2561283383668136,
3696
+ 0.2570901776431155,
3697
+ 0.252171183166878,
3698
+ 0.2532982651378553,
3699
+ 0.2510610207625214,
3700
+ 0.2489989305883626,
3701
+ 0.24814852341639332,
3702
+ 0.24757787917811963,
3703
+ 0.24604581270056222,
3704
+ 0.24378258501553923,
3705
+ 0.24303154959133674,
3706
+ 0.24191208493322652,
3707
+ 0.24145891705789344,
3708
+ 0.23998877377051236,
3709
+ 0.23982140390922912,
3710
+ 0.23638969451987105,
3711
+ 0.23417302431755335,
3712
+ 0.23315642404701345,
3713
+ 0.2315149429704886,
3714
+ 0.23215129101515108,
3715
+ 0.22901085196714838,
3716
+ 0.22953115470304938,
3717
+ 0.22585465259238457,
3718
+ 0.2254348658962582,
3719
+ 0.22437196179119404,
3720
+ 0.22363298138279333,
3721
+ 0.22229548919880207,
3722
+ 0.22052729196299953,
3723
+ 0.21882293272773082,
3724
+ 0.21729475451618313,
3725
+ 0.2155099873290279,
3726
+ 0.21435740675217757,
3727
+ 0.2133791206224186,
3728
+ 0.21165369664743927,
3729
+ 0.21123658317035487,
3730
+ 0.21011817796643223,
3731
+ 0.21010825971953814,
3732
+ 0.20637273140552942,
3733
+ 0.20697258469150434,
3734
+ 0.20466069686278,
3735
+ 0.20296525697728654,
3736
+ 0.20217205134034813,
3737
+ 0.20153992938335452,
3738
+ 0.19817501595945147,
3739
+ 0.19763166351860867,
3740
+ 0.1956668283035649,
3741
+ 0.19539982346227444,
3742
+ 0.19423761241960286,
3743
+ 0.192506742843203,
3744
+ 0.18996858801978747,
3745
+ 0.18994573079489424,
3746
+ 0.189933087908375,
3747
+ 0.1879611356561063,
3748
+ 0.18708154929974025,
3749
+ 0.184778828672492,
3750
+ 0.18332096842888837,
3751
+ 0.18246299256217396,
3752
+ 0.18131057549813362,
3753
+ 0.18060970211047517,
3754
+ 0.17934288095986423,
3755
+ 0.17690115036884063,
3756
+ 0.17603447253533783,
3757
+ 0.17506468849650517,
3758
+ 0.1727948198022825,
3759
+ 0.17169895733105164,
3760
+ 0.17064260265572676,
3761
+ 0.1691402366066571,
3762
+ 0.1676512836640401,
3763
+ 0.16735949933723596,
3764
+ 0.16572457586482195,
3765
+ 0.1652341044256132,
3766
+ 0.16219072022258432,
3767
+ 0.16192611788621528,
3768
+ 0.16034447844754926,
3769
+ 0.15835881999211335,
3770
+ 0.15751194184902498,
3771
+ 0.1555571163336395,
3772
+ 0.1556738366990179,
3773
+ 0.154719515740622,
3774
+ 0.15352811957251675,
3775
+ 0.15150992758157678,
3776
+ 0.15175622243448889,
3777
+ 0.14921147255045952,
3778
+ 0.14851730736919438,
3779
+ 0.1468140164455097,
3780
+ 0.14601506716967189,
3781
+ 0.1440974701887925,
3782
+ 0.14329331963600506,
3783
+ 0.14089961954984354,
3784
+ 0.14038640573670166,
3785
+ 0.13957246455775624,
3786
+ 0.13833429763931115,
3787
+ 0.13850293509136588,
3788
+ 0.13662778713729695,
3789
+ 0.1373235552826625,
3790
+ 0.13411634777291642,
3791
+ 0.13209901500131618,
3792
+ 0.13137496883414243,
3793
+ 0.13071423059271267,
3794
+ 0.13014256828868995,
3795
+ 0.12917311992173972,
3796
+ 0.12730823913545142,
3797
+ 0.12643134540707135,
3798
+ 0.12427286692794387,
3799
+ 0.12408576876712739,
3800
+ 0.12247970402329716,
3801
+ 0.12155056137911517,
3802
+ 0.12101285266077985,
3803
+ 0.11858910223173742,
3804
+ 0.11809105914847363,
3805
+ 0.11848902133446484,
3806
+ 0.11604388635308965,
3807
+ 0.11486196845320899,
3808
+ 0.11436998053253246,
3809
+ 0.11364588406815568,
3810
+ 0.11275744246625068,
3811
+ 0.11143753928700738,
3812
+ 0.10953482843234805,
3813
+ 0.10873952283789934,
3814
+ 0.10975617727421368,
3815
+ 0.10784874076232613,
3816
+ 0.10616093809292394,
3817
+ 0.10694263580731603,
3818
+ 0.10564201691697005,
3819
+ 0.10503273535486427,
3820
+ 0.10354135548614005,
3821
+ 0.1027528199608059,
3822
+ 0.10187781569957458,
3823
+ 0.10204865189330044,
3824
+ 0.09962454663755058,
3825
+ 0.0996624456061724,
3826
+ 0.09845908068392356,
3827
+ 0.09724264612195953,
3828
+ 0.09681376613112229,
3829
+ 0.09652946502642115,
3830
+ 0.09557796292189219,
3831
+ 0.09380872229848308,
3832
+ 0.09392389615631933,
3833
+ 0.09269828307291927,
3834
+ 0.09291372391090835,
3835
+ 0.09196487912503551,
3836
+ 0.09070185696979567,
3837
+ 0.08994937852538104,
3838
+ 0.08946450423147666,
3839
+ 0.0891474850014751,
3840
+ 0.08836196380278007,
3841
+ 0.0864373610525518,
3842
+ 0.08681129530505234,
3843
+ 0.0856031089537135,
3844
+ 0.08533784622801091,
3845
+ 0.08491962595458367,
3846
+ 0.08368968389218316,
3847
+ 0.08250524686995443,
3848
+ 0.08206071700153514,
3849
+ 0.08198692341749177,
3850
+ 0.08128431402111017,
3851
+ 0.08024465936685951,
3852
+ 0.08077002952635806,
3853
+ 0.07940442984907273,
3854
+ 0.07812077522820507,
3855
+ 0.07825791982935333,
3856
+ 0.07702671981175535,
3857
+ 0.07573753567282447,
3858
+ 0.07621263883005777,
3859
+ 0.076027560839036,
3860
+ 0.07410321240635058,
3861
+ 0.07436420785918227,
3862
+ 0.0740128217613502,
3863
+ 0.07294265741801745,
3864
+ 0.07183866844228091,
3865
+ 0.07156910742792554,
3866
+ 0.07069694017218749,
3867
+ 0.07057597999414277,
3868
+ 0.06944616897720898,
3869
+ 0.06932373899751093,
3870
+ 0.06845158211827164,
3871
+ 0.06780808923146578,
3872
+ 0.06786061286386776,
3873
+ 0.06734116140633464,
3874
+ 0.06570416171898714,
3875
+ 0.06530989923476667,
3876
+ 0.06548049465505472,
3877
+ 0.06516730810465421,
3878
+ 0.06432153031906439,
3879
+ 0.06355150175341197,
3880
+ 0.06262049901558547,
3881
+ 0.06205760314888798,
3882
+ 0.06302088014078645,
3883
+ 0.06146863458427472,
3884
+ 0.06143258977820109,
3885
+ 0.061064331979289,
3886
+ 0.06094648340975749,
3887
+ 0.05943224025970398,
3888
+ 0.05856891901547023,
3889
+ 0.058442282292038024,
3890
+ 0.05752620856880833,
3891
+ 0.05693926672816837,
3892
+ 0.05724660218243255,
3893
+ 0.0561771769785442,
3894
+ 0.05588466524499834,
3895
+ 0.05581966257928664,
3896
+ 0.05494104013516335,
3897
+ 0.05526902782313871,
3898
+ 0.053769278324140905,
3899
+ 0.05350966788983826,
3900
+ 0.05364703958919843,
3901
+ 0.0523444527384133,
3902
+ 0.05263575737066761,
3903
+ 0.05131384596135612,
3904
+ 0.050980234886549694,
3905
+ 0.05057821016673745,
3906
+ 0.05040417914904783,
3907
+ 0.04987140994518711,
3908
+ 0.049560692024375366,
3909
+ 0.04862855335945807,
3910
+ 0.04850300693101666,
3911
+ 0.04796291695884065,
3912
+ 0.047035306925251534,
3913
+ 0.04726571121011099,
3914
+ 0.04647759905773709,
3915
+ 0.04660835327463488,
3916
+ 0.045833910610327766,
3917
+ 0.04529131530046133,
3918
+ 0.04465612232095444,
3919
+ 0.044195269750108936,
3920
+ 0.044673311495747305,
3921
+ 0.04434923042711997,
3922
+ 0.043157671417999935,
3923
+ 0.0430335380308257,
3924
+ 0.04358407151177736,
3925
+ 0.04226729086160558,
3926
+ 0.04151080048900633,
3927
+ 0.041619477503348566,
3928
+ 0.04032564132497066,
3929
+ 0.04025000336694051,
3930
+ 0.04047736603839977,
3931
+ 0.03986941940575881,
3932
+ 0.039061223101718,
3933
+ 0.03912131240723835,
3934
+ 0.038446781968188945,
3935
+ 0.038504552079772936,
3936
+ 0.03765644287118223,
3937
+ 0.03744760665810616,
3938
+ 0.03746167224812408,
3939
+ 0.036956157650448684,
3940
+ 0.03665149521943524,
3941
+ 0.036170003139829966,
3942
+ 0.03556208345512219,
3943
+ 0.03472022453958828,
3944
+ 0.034687148227173704,
3945
+ 0.03366842161861589,
3946
+ 0.03394813974402943,
3947
+ 0.033411672503959565,
3948
+ 0.03365250771708017,
3949
+ 0.033059669517517085,
3950
+ 0.0325559335572251,
3951
+ 0.03210260917931734,
3952
+ 0.031507655865666784,
3953
+ 0.03196545757131027,
3954
+ 0.032203454562564716,
3955
+ 0.030929713446056047,
3956
+ 0.03046118475581242,
3957
+ 0.03005632593234396,
3958
+ 0.030317032557376528,
3959
+ 0.029926726624929085,
3960
+ 0.028892844881002334,
3961
+ 0.02903982154952478,
3962
+ 0.028771354463772936,
3963
+ 0.02843023807521813,
3964
+ 0.028003156924592397,
3965
+ 0.02765537666295653,
3966
+ 0.027402868254317977,
3967
+ 0.027461295017602593,
3968
+ 0.027449474780989188,
3969
+ 0.026801897182736126,
3970
+ 0.026448963706107977,
3971
+ 0.026088669620383056,
3972
+ 0.026333379663298153,
3973
+ 0.025123404461873014,
3974
+ 0.025119308064883036,
3975
+ 0.024930457627597248,
3976
+ 0.024945263221129114,
3977
+ 0.024789011924767537,
3978
+ 0.02431807763156784,
3979
+ 0.023840085560422095,
3980
+ 0.02367207077149673,
3981
+ 0.023533658144838147,
3982
+ 0.023291828976287867,
3983
+ 0.022739737926321755,
3984
+ 0.02287327854049266,
3985
+ 0.02269907690689944,
3986
+ 0.022848252668053272,
3987
+ 0.022341113183927015,
3988
+ 0.022022603375401652,
3989
+ 0.021504097361636415,
3990
+ 0.021250343123773423,
3991
+ 0.021434419023759893,
3992
+ 0.021065422306972278,
3993
+ 0.020765517244877064,
3994
+ 0.02056601461603347,
3995
+ 0.020555825363099585,
3996
+ 0.020202257624014442,
3997
+ 0.01945659205837645,
3998
+ 0.019251314776851578,
3999
+ 0.019749443672155333,
4000
+ 0.01922313940404714,
4001
+ 0.01895869645715311,
4002
+ 0.018668718494937377,
4003
+ 0.018623987717533375,
4004
+ 0.018147682852121098,
4005
+ 0.01797106033551439,
4006
+ 0.01786485048348009
4007
  ],
4008
+ "mae": 0.2121537725530097,
4009
+ "rmse": 0.3730190238536004,
4010
+ "first_solvent_peak": 2.7299999999999995,
4011
+ "peak_deviation": 0.07000000000000028,
4012
  "range_of_interest": [
4013
+ 2.5,
4014
+ 10.0
4015
+ ]
 
4016
  }
MACE-OFF_ext/bond_length_distribution/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/conformer_selection/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/dihedral_scan/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/folding_stability/result.json CHANGED
@@ -1,374 +1,375 @@
1
  {
2
- "score": 0.5283705759545391,
 
3
  "molecules": [
4
  {
5
  "structure_name": "chignolin_1uao_xray",
6
  "rmsd_trajectory": [
7
- 4.712160915387242e-08,
8
- 0.0621334371946575,
9
- 0.0652493269246413,
10
- 0.08276646651890221,
11
- 0.08728184172442402,
12
- 0.06368329625964124,
13
- 0.08144568083507883,
14
- 0.07751067369139664,
15
- 0.07943051711038798,
16
- 0.08243573356054137,
17
- 0.07159526251049253,
18
- 0.07991629038711577,
19
- 0.08454739394174873,
20
- 0.1073735119156854,
21
- 0.0967283519316041,
22
- 0.0794278032837306,
23
- 0.08256527813715075,
24
- 0.07422514407649013,
25
- 0.0621835078917363,
26
- 0.07365073110803998,
27
- 0.06499256762288723,
28
- 0.056355763508787106,
29
- 0.054828899728281574,
30
- 0.04777394286359357,
31
- 0.060006438450291445,
32
- 0.05465276822577434
33
  ],
34
  "tm_score_trajectory": [
35
- 0.9999999999999902,
36
- 0.9851371858901168,
37
- 0.9834722200839515,
38
- 0.9738532742602143,
39
- 0.9714585916421742,
40
- 0.9841842223478435,
41
- 0.9746968130929774,
42
- 0.9768975115172674,
43
- 0.975801986993666,
44
- 0.974709349478619,
45
- 0.9801558069099208,
46
- 0.9761276586742349,
47
- 0.9740334581627987,
48
- 0.959186108731263,
49
- 0.9662340545855967,
50
- 0.9757829262637954,
51
- 0.974708891063744,
52
- 0.9793419796943038,
53
- 0.98487168734116,
54
- 0.9793742854316173,
55
- 0.9837228724336342,
56
- 0.9875231951576093,
57
- 0.9882110853782065,
58
- 0.9910198124819833,
59
- 0.9860654869492779,
60
- 0.9884380226292387
61
  ],
62
  "radius_of_gyration_deviation": [
63
  0.0,
64
- -0.04156337996749038,
65
- -0.021502648641607003,
66
- 0.05203800674029235,
67
- -0.07721930600067495,
68
- -0.012722453688705393,
69
- 0.06115459802240597,
70
- 0.027346330337103986,
71
- -0.05789160666408044,
72
- -0.08450642959838461,
73
- -0.09512846569283528,
74
- -0.07193130318886265,
75
- -0.055179154812904585,
76
- -0.0656960680534473,
77
- -0.10479710470904191,
78
- -0.07756367625863092,
79
- -0.08143894201951607,
80
- -0.03524003843524781,
81
- -0.14423988058125037,
82
- -0.08907745288759461,
83
- -0.07419809870447391,
84
- -0.12471973500002864,
85
- -0.15451014397562712,
86
- -0.07828096222040237,
87
- -0.13235026219088475,
88
- -0.0902091489602288
89
  ],
90
  "match_secondary_structure": [
91
  1.0,
92
  0.5,
 
93
  0.5,
94
  0.5,
95
  0.5,
 
96
  0.5,
97
- 0.5,
98
- 0.5,
99
- 0.5,
100
- 0.5,
101
- 0.5,
102
- 0.5,
103
- 0.5,
104
- 0.5,
105
- 0.5,
106
  0.5,
107
  0.5,
108
  1.0,
 
109
  0.5,
110
  1.0,
111
  1.0,
112
  1.0,
 
 
 
 
 
113
  0.5,
114
  1.0,
115
  1.0,
116
- 1.0
117
  ],
118
- "avg_rmsd": 0.0704907952509496,
119
- "avg_tm_score": 0.9798080187382772,
120
- "avg_match": 0.6538461538461539,
121
- "radius_of_gyration_fluctuation": 0.05399400847740974,
122
- "max_abs_deviation_radius_of_gyration": 0.15451014397562712,
123
  "failed": false
124
  },
125
  {
126
  "structure_name": "trp_cage_2jof_xray",
127
  "rmsd_trajectory": [
128
- 7.052516678690452e-08,
129
- 0.0545228712219379,
130
- 0.05203960313677362,
131
- 0.05718507821925714,
132
- 0.10071373138128713,
133
- 0.09624592532939413,
134
- 0.0981846945548235,
135
- 0.09328628849957393,
136
- 0.08204523237122245,
137
- 0.0855258410973284,
138
- 0.08293593275356516,
139
- 0.1112286997002527,
140
- 0.11408512149067454,
141
- 0.08499693594120705,
142
- 0.08825485835719825,
143
- 0.09284458640026902,
144
- 0.08683814348794293,
145
- 0.10255917426295827,
146
- 0.09019268577010611,
147
- 0.09589358992730468,
148
- 0.0989596949229818,
149
- 0.09228332169121393,
150
- 0.07962381596141622,
151
- 0.09504803061667517,
152
- 0.09321411637499478,
153
- 0.09146559814314627
154
  ],
155
  "tm_score_trajectory": [
156
- 0.9999999999999799,
157
- 0.9883682602220694,
158
- 0.9893772710328292,
159
- 0.9871944637965573,
160
- 0.9620137281021333,
161
- 0.9649241866966234,
162
- 0.9636895347758829,
163
- 0.9667483252704852,
164
- 0.9740596649139921,
165
- 0.9721814777526168,
166
- 0.97379213939581,
167
- 0.9545278038428566,
168
- 0.951944973014875,
169
- 0.9725633113978178,
170
- 0.970353669279097,
171
- 0.9675903241424864,
172
- 0.971910105917088,
173
- 0.9616229443748328,
174
- 0.9697228951247819,
175
- 0.9661232482379299,
176
- 0.9640136151681664,
177
- 0.9681424576321602,
178
- 0.9759571712376383,
179
- 0.966846290581618,
180
- 0.9675042210028988,
181
- 0.969098907014958
182
  ],
183
  "radius_of_gyration_deviation": [
184
  0.0,
185
- -0.022400092079438494,
186
- -0.016609492511533652,
187
- -0.014612991782315454,
188
- 0.0009579489210027603,
189
- 0.06873908942880469,
190
- 0.07592637042146855,
191
- -0.05223361856036579,
192
- -0.12513112608158217,
193
- -0.09757740001902615,
194
- -0.05020455328132112,
195
- 0.04600474920835396,
196
- -0.026149717910612935,
197
- 0.011678400102588249,
198
- -0.10370843052356715,
199
- -0.12098500447756422,
200
- -0.12020646889002773,
201
- -0.2628294112696068,
202
- -0.1809494438779673,
203
- -0.24876309494369675,
204
- -0.16983739706579204,
205
- -0.14040876574916883,
206
- -0.22312791209411031,
207
- -0.04758401556038905,
208
- -0.22542395021473904,
209
- -0.19414020711681168
210
  ],
211
  "match_secondary_structure": [
212
  1.0,
213
- 0.95,
214
- 0.9,
215
- 0.9,
 
 
216
  0.8,
217
  0.75,
 
 
 
 
 
218
  0.85,
219
  0.9,
220
- 0.65,
221
  0.75,
 
222
  0.75,
223
- 0.65,
224
- 0.7,
225
- 0.7,
226
  0.75,
227
- 0.8,
228
  0.75,
229
- 0.8,
230
- 0.8,
231
- 0.8,
232
  0.75,
233
  0.75,
 
234
  0.75,
235
  0.65,
236
- 0.8,
237
- 0.7
238
  ],
239
- "avg_rmsd": 0.08539129392841045,
240
- "avg_tm_score": 0.9707796534587764,
241
- "avg_match": 0.7826923076923077,
242
- "radius_of_gyration_fluctuation": 0.09699295556122475,
243
- "max_abs_deviation_radius_of_gyration": 0.2628294112696068,
244
  "failed": false
245
  },
246
  {
247
- "structure_name": "orexin_beta_1cq0_nmr",
248
  "rmsd_trajectory": [
249
- 8.277476725928945e-08,
250
- 0.07117037355957563,
251
- 0.10709255449182581,
252
- 0.10910638828774162,
253
- 0.13034434187471797,
254
- 0.14003130204918432,
255
- 0.14836905085209573,
256
- 0.16207346872790734,
257
- 0.16304523104270555,
258
- 0.1649884324695044,
259
- 0.14873286456033932,
260
- 0.14371645505437644,
261
- 0.15188385666073811,
262
- 0.12196643341066432,
263
- 0.13784432626203086,
264
- 0.15518947835017138,
265
- 0.13234735506476633,
266
- 0.152794413075853,
267
- 0.15500263557941227,
268
- 0.1568807190211147,
269
- 0.16940525083185418,
270
- 0.14571607481649587,
271
- 0.1750461553214835,
272
- 0.14610159309383777,
273
- 0.1581014633277434,
274
- 0.12931898281418142
275
  ],
276
  "tm_score_trajectory": [
277
- 0.9999999999999934,
278
- 0.9959593572296378,
279
- 0.9909270943124479,
280
- 0.9906325117719854,
281
- 0.9867126377527093,
282
- 0.9848207721492789,
283
- 0.9829634458393562,
284
- 0.9797789061338059,
285
- 0.979459886530693,
286
- 0.9789550040204811,
287
- 0.9828482719430639,
288
- 0.9839275985195591,
289
- 0.9821291422357312,
290
- 0.9882983747877842,
291
- 0.985113277754766,
292
- 0.9813675053050416,
293
- 0.9863020851226113,
294
- 0.9817492618823873,
295
- 0.9813106611677351,
296
- 0.9809715657915802,
297
- 0.9777456409807858,
298
- 0.9834607090893249,
299
- 0.9762715315873713,
300
- 0.9833078347565406,
301
- 0.9806041362581908,
302
- 0.9868780435314669
303
  ],
304
  "radius_of_gyration_deviation": [
305
  0.0,
306
- 0.2330032946223195,
307
- 0.629775548980863,
308
- 0.4890015655399367,
309
- 0.49877239137856044,
310
- 0.5880184772065942,
311
- 0.6363827791054959,
312
- 0.7409606180157144,
313
- 0.8488865630772082,
314
- 0.7242863214816264,
315
- 0.6717133897875343,
316
- 0.5779461380551449,
317
- 0.7002211510469589,
318
- 0.41207107346683003,
319
- 0.31710107234470897,
320
- 0.26293937713879245,
321
- 0.07706348501626081,
322
- 0.17600165986237037,
323
- 0.10239099291429632,
324
- 0.264749576278545,
325
- 0.16893764056745475,
326
- 0.09981486829310171,
327
- 0.14678650254122516,
328
- 0.1892129703778025,
329
- -0.017782461778580227,
330
- 0.16625121872416493
331
  ],
332
  "match_secondary_structure": [
333
- 1.0,
334
- 0.7142857142857143,
335
- 0.6785714285714286,
336
- 0.6428571428571429,
337
- 0.7142857142857143,
338
- 0.5714285714285714,
339
- 0.6071428571428571,
340
- 0.5,
341
- 0.5357142857142857,
342
- 0.5,
343
- 0.5357142857142857,
344
- 0.5714285714285714,
345
- 0.5,
346
- 0.5714285714285714,
347
- 0.4642857142857143,
348
- 0.5,
349
- 0.5357142857142857,
350
- 0.5357142857142857,
351
- 0.6071428571428571,
352
- 0.5357142857142857,
353
- 0.5,
354
- 0.4642857142857143,
355
- 0.4642857142857143,
356
- 0.5,
357
- 0.39285714285714285,
358
- 0.5714285714285714
359
  ],
360
- "avg_rmsd": 0.13754881859134957,
361
- "avg_tm_score": 0.9843267406328589,
362
- "avg_match": 0.5659340659340659,
363
- "radius_of_gyration_fluctuation": 0.2570458309007588,
364
- "max_abs_deviation_radius_of_gyration": 0.8488865630772082,
365
  "failed": false
366
  }
367
  ],
368
- "avg_rmsd": 0.09781030259023654,
369
- "min_rmsd": 0.0704907952509496,
370
- "avg_tm_score": 0.9783048042766375,
371
- "max_tm_score": 0.9843267406328589,
372
- "avg_match": 0.6674908424908425,
373
- "max_abs_deviation_radius_of_gyration": 0.8488865630772082
374
  }
 
1
  {
2
+ "failed": false,
3
+ "score": 0.7903012802999698,
4
  "molecules": [
5
  {
6
  "structure_name": "chignolin_1uao_xray",
7
  "rmsd_trajectory": [
8
+ 0.16887755692005157,
9
+ 0.5874289274215698,
10
+ 0.7156044244766235,
11
+ 0.8743016719818115,
12
+ 0.9446393847465515,
13
+ 1.0950331687927246,
14
+ 0.8480701446533203,
15
+ 0.9361104965209961,
16
+ 0.7893078327178955,
17
+ 1.1647857427597046,
18
+ 1.1732007265090942,
19
+ 1.051712989807129,
20
+ 1.193361759185791,
21
+ 1.1115752458572388,
22
+ 0.9480103254318237,
23
+ 0.893218457698822,
24
+ 0.8035364747047424,
25
+ 0.9439501166343689,
26
+ 0.9851115345954895,
27
+ 0.8152571320533752,
28
+ 0.7649171948432922,
29
+ 0.9879946112632751,
30
+ 0.8446757793426514,
31
+ 0.8389889001846313,
32
+ 0.763013482093811,
33
+ 0.7489222288131714
34
  ],
35
  "tm_score_trajectory": [
36
+ 0.904195380047659,
37
+ 0.4998381241308539,
38
+ 0.5204357075117569,
39
+ 0.5265675702300412,
40
+ 0.4801216947400501,
41
+ 0.43545237434819545,
42
+ 0.5958257136727552,
43
+ 0.4583357453970052,
44
+ 0.5173359063597752,
45
+ 0.45197432289346195,
46
+ 0.4589976424616463,
47
+ 0.5335627797971008,
48
+ 0.46621987036565454,
49
+ 0.4901017345167998,
50
+ 0.6153692075208478,
51
+ 0.4822280475662965,
52
+ 0.5723780331729271,
53
+ 0.5584842573791935,
54
+ 0.49274411997436307,
55
+ 0.6284603127907921,
56
+ 0.5610240253465902,
57
+ 0.5595326611871503,
58
+ 0.5335052732312658,
59
+ 0.5419088762696921,
60
+ 0.562984574795089,
61
+ 0.5300278491142871
62
  ],
63
  "radius_of_gyration_deviation": [
64
  0.0,
65
+ -0.05705854030293889,
66
+ 0.06003460808078653,
67
+ 0.042326721708039194,
68
+ -0.05063952107362368,
69
+ 0.05181396213305156,
70
+ -0.006224974267822425,
71
+ 0.16359356712390039,
72
+ 0.08300903254811853,
73
+ 0.06047085014763276,
74
+ 0.0976637821867179,
75
+ 0.06443540428238226,
76
+ 0.11053829299155371,
77
+ 0.06785395433995234,
78
+ 0.04208745863653007,
79
+ 0.025078537659456224,
80
+ 0.013139320446756919,
81
+ 0.08127466748137913,
82
+ 0.07169176052195958,
83
+ 0.042069513468432795,
84
+ -0.005535009969849902,
85
+ -0.014082502520600393,
86
+ 0.020242052904698937,
87
+ 0.014592802031450525,
88
+ 0.032223515274548475,
89
+ 0.008841680177188671
90
  ],
91
  "match_secondary_structure": [
92
  1.0,
93
  0.5,
94
+ 1.0,
95
  0.5,
96
  0.5,
97
  0.5,
98
+ 1.0,
99
  0.5,
100
+ 1.0,
 
 
 
 
 
 
 
 
101
  0.5,
102
  0.5,
103
  1.0,
104
+ 1.0,
105
  0.5,
106
  1.0,
107
  1.0,
108
  1.0,
109
+ 1.0,
110
+ 1.0,
111
+ 1.0,
112
+ 1.0,
113
+ 1.0,
114
  0.5,
115
  1.0,
116
  1.0,
117
+ 0.5
118
  ],
119
+ "avg_rmsd": 0.8842925503849983,
120
+ "avg_tm_score": 0.5376004540315865,
121
+ "avg_match": 0.8076923076923077,
122
+ "radius_of_gyration_fluctuation": 0.04797714339649682,
123
+ "max_abs_deviation_radius_of_gyration": 0.16359356712390039,
124
  "failed": false
125
  },
126
  {
127
  "structure_name": "trp_cage_2jof_xray",
128
  "rmsd_trajectory": [
129
+ 0.1497042030096054,
130
+ 0.6940192580223083,
131
+ 0.7052039504051208,
132
+ 0.8177508115768433,
133
+ 0.780113935470581,
134
+ 0.8930609226226807,
135
+ 0.9251351356506348,
136
+ 0.9210491180419922,
137
+ 0.8290952444076538,
138
+ 0.9624814987182617,
139
+ 0.8221704959869385,
140
+ 0.785316526889801,
141
+ 0.9051316976547241,
142
+ 1.0300627946853638,
143
+ 0.9476732611656189,
144
+ 1.0549904108047485,
145
+ 1.1998252868652344,
146
+ 1.20307195186615,
147
+ 1.2818586826324463,
148
+ 1.1414132118225098,
149
+ 1.1757138967514038,
150
+ 1.0760549306869507,
151
+ 0.9475827217102051,
152
+ 1.0237151384353638,
153
+ 0.8017274737358093,
154
+ 0.9996252059936523
155
  ],
156
  "tm_score_trajectory": [
157
+ 0.9204679255360743,
158
+ 0.4535652899050698,
159
+ 0.4653877896152602,
160
+ 0.38952490502673626,
161
+ 0.45870778184609956,
162
+ 0.430465463564156,
163
+ 0.43215601028998474,
164
+ 0.36364601549681946,
165
+ 0.4461194415887454,
166
+ 0.37507579483246556,
167
+ 0.3896173703970785,
168
+ 0.4981161648265796,
169
+ 0.38695426631611685,
170
+ 0.37168880054393105,
171
+ 0.4156179950975177,
172
+ 0.35193871265855947,
173
+ 0.3842165368502446,
174
+ 0.36566286002762377,
175
+ 0.4013145977684869,
176
+ 0.4709128822000169,
177
+ 0.4196855173035393,
178
+ 0.39978199796312075,
179
+ 0.43387727595452885,
180
+ 0.46762726829384177,
181
+ 0.4638432738905559,
182
+ 0.3777856053869072
183
  ],
184
  "radius_of_gyration_deviation": [
185
  0.0,
186
+ -0.020758874321392007,
187
+ -0.03796256101202378,
188
+ -0.12726772125631758,
189
+ -0.04665781623787346,
190
+ -0.05547618872945925,
191
+ -0.053959223078000385,
192
+ -0.13292154933817812,
193
+ -0.11809993735539592,
194
+ -0.10239809818017687,
195
+ 0.013367114078087106,
196
+ -0.05815534816042334,
197
+ -0.14017018733503672,
198
+ -0.07942872192498562,
199
+ -0.11897014654158777,
200
+ -0.1372550286267611,
201
+ -0.16258171961922585,
202
+ -0.11456926765305475,
203
+ -0.11947606326143045,
204
+ -0.1148148835012881,
205
+ -0.10159099011328632,
206
+ -0.05651187494248777,
207
+ -0.07896286671611108,
208
+ -0.13393959047128412,
209
+ -0.056934575431664136,
210
+ -0.0925410459374687
211
  ],
212
  "match_secondary_structure": [
213
  1.0,
214
+ 0.7,
215
+ 0.85,
216
+ 0.8,
217
+ 0.8,
218
+ 0.8,
219
  0.8,
220
  0.75,
221
+ 0.9,
222
+ 0.9,
223
+ 0.85,
224
+ 0.9,
225
+ 0.9,
226
  0.85,
227
  0.9,
 
228
  0.75,
229
+ 0.8,
230
  0.75,
 
 
 
231
  0.75,
 
232
  0.75,
 
 
 
233
  0.75,
234
  0.75,
235
+ 0.65,
236
  0.75,
237
  0.65,
238
+ 0.8
 
239
  ],
240
+ "avg_rmsd": 0.9259056832927924,
241
+ "avg_tm_score": 0.43591375166077156,
242
+ "avg_match": 0.801923076923077,
243
+ "radius_of_gyration_fluctuation": 0.04514302148311532,
244
+ "max_abs_deviation_radius_of_gyration": 0.16258171961922585,
245
  "failed": false
246
  },
247
  {
248
+ "structure_name": "villin_capped_solvated",
249
  "rmsd_trajectory": [
250
+ 0.23845499753952026,
251
+ 0.9666460752487183,
252
+ 1.20742666721344,
253
+ 1.4458025693893433,
254
+ 1.5109736919403076,
255
+ 1.5746078491210938,
256
+ 1.6760302782058716,
257
+ 1.8446553945541382,
258
+ 2.221676826477051,
259
+ 2.2320261001586914,
260
+ 2.4411652088165283,
261
+ 2.7138659954071045,
262
+ 2.9370033740997314,
263
+ 2.7590346336364746,
264
+ 2.991647720336914,
265
+ 3.3319616317749023,
266
+ 3.5430262088775635,
267
+ 3.4474716186523438,
268
+ 3.3960201740264893,
269
+ 3.480739116668701,
270
+ 3.8987345695495605,
271
+ 3.9832725524902344,
272
+ 3.670785427093506,
273
+ 3.755445718765259,
274
+ 4.021806240081787,
275
+ 3.901134967803955
276
  ],
277
  "tm_score_trajectory": [
278
+ 0.9776630268219051,
279
+ 0.7630605340490018,
280
+ 0.7125982166307571,
281
+ 0.6948393022414676,
282
+ 0.6840426419515335,
283
+ 0.6412326998547346,
284
+ 0.6269452257318765,
285
+ 0.53530596685526,
286
+ 0.5816252362842466,
287
+ 0.5459062944006079,
288
+ 0.5097579330822919,
289
+ 0.4666373597538407,
290
+ 0.5050869566516448,
291
+ 0.468167002478707,
292
+ 0.46026233447562087,
293
+ 0.39896077428876997,
294
+ 0.42107873239151034,
295
+ 0.4219354533145072,
296
+ 0.4286401914070574,
297
+ 0.3858396417500732,
298
+ 0.42268647743782506,
299
+ 0.427859787948131,
300
+ 0.41625322557732347,
301
+ 0.42698505764371497,
302
+ 0.42717680016930765,
303
+ 0.416684814067842
304
  ],
305
  "radius_of_gyration_deviation": [
306
  0.0,
307
+ 0.3763195257717733,
308
+ 0.4450385878557803,
309
+ 0.6263992925133302,
310
+ 0.6428062928216765,
311
+ 0.703731050839334,
312
+ 0.7257407793036936,
313
+ 0.8159886867838342,
314
+ 0.9380538650781833,
315
+ 1.0667825049101296,
316
+ 1.2147234737730486,
317
+ 1.4397480293945684,
318
+ 1.6750851466248182,
319
+ 1.5219980459514524,
320
+ 1.5307042207444965,
321
+ 1.926243377744008,
322
+ 1.9644978325026354,
323
+ 1.8995107700393454,
324
+ 1.8588194878113473,
325
+ 1.9789135319803126,
326
+ 2.2138803765007964,
327
+ 2.030237057266019,
328
+ 2.0597113493842745,
329
+ 2.0661549589663615,
330
+ 2.463936555231548,
331
+ 2.3606082953151475
332
  ],
333
  "match_secondary_structure": [
334
+ 0.8918918918918919,
335
+ 0.7297297297297297,
336
+ 0.7027027027027027,
337
+ 0.7027027027027027,
338
+ 0.7027027027027027,
339
+ 0.7027027027027027,
340
+ 0.8378378378378378,
341
+ 0.8378378378378378,
342
+ 0.8108108108108109,
343
+ 0.8108108108108109,
344
+ 0.7297297297297297,
345
+ 0.7837837837837838,
346
+ 0.8378378378378378,
347
+ 0.8648648648648649,
348
+ 0.8918918918918919,
349
+ 0.8378378378378378,
350
+ 0.7297297297297297,
351
+ 0.8648648648648649,
352
+ 0.8378378378378378,
353
+ 0.8378378378378378,
354
+ 0.8648648648648649,
355
+ 0.7297297297297297,
356
+ 0.7027027027027027,
357
+ 0.8648648648648649,
358
+ 0.7567567567567568,
359
+ 0.8378378378378378
360
  ],
361
+ "avg_rmsd": 2.661208292612663,
362
+ "avg_tm_score": 0.5295089110484446,
363
+ "avg_match": 0.7962577962577962,
364
+ "radius_of_gyration_fluctuation": 0.6856604085797879,
365
+ "max_abs_deviation_radius_of_gyration": 2.463936555231548,
366
  "failed": false
367
  }
368
  ],
369
+ "avg_rmsd": 1.490468842096818,
370
+ "min_rmsd": 0.8842925503849983,
371
+ "avg_tm_score": 0.5010077055802675,
372
+ "max_tm_score": 0.5376004540315865,
373
+ "avg_match": 0.8019577269577269,
374
+ "max_abs_deviation_radius_of_gyration": 2.463936555231548
375
  }
MACE-OFF_ext/inference_speed/result.json ADDED
@@ -0,0 +1,623 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.052756260475223665,
4
+ "structure_names": [
5
+ "71_1jrs_leupeptin",
6
+ "121_1ay3",
7
+ "138_1uao_chignolin",
8
+ "168_1p79_RNA",
9
+ "634_5kgz",
10
+ "1061_7ci3",
11
+ "1432_1ab7",
12
+ "1818_1bip",
13
+ "2301_1a5e",
14
+ "2803_1a7m",
15
+ "3346_2bqv",
16
+ "5990_1j7h_atoms_removed",
17
+ "6713_1vsq"
18
+ ],
19
+ "structures": [
20
+ {
21
+ "structure_name": "71_1jrs_leupeptin",
22
+ "num_atoms": 71,
23
+ "num_steps": 1000,
24
+ "num_episodes": 5,
25
+ "timestep_fs": 1.0,
26
+ "average_forward_time": 0.08385769444867038,
27
+ "forward_times": [
28
+ 0.07426875899545848,
29
+ 0.07617993594612926,
30
+ 0.07701088197063655,
31
+ 0.07886487699579448,
32
+ 0.0792059029918164,
33
+ 0.0792638910934329,
34
+ 0.0793696939945221,
35
+ 0.08055016293656081,
36
+ 0.0807374749565497,
37
+ 0.08323824300896376,
38
+ 0.08402717008721083,
39
+ 0.08760508801788092,
40
+ 0.08777503401506692,
41
+ 0.08813642908353359,
42
+ 0.08823045389726758,
43
+ 0.0886253280332312,
44
+ 0.08989363897126168,
45
+ 0.09024458902422339,
46
+ 0.09048062399961054,
47
+ 0.09344571095425636
48
+ ],
49
+ "md": {
50
+ "ase": {
51
+ "average_step_time": 0.03451866802992299,
52
+ "step_time_samples": [
53
+ 0.03245224723010324,
54
+ 0.037077245860127735,
55
+ 0.0356145245290827,
56
+ 0.036255337609909476,
57
+ 0.03540991856018081,
58
+ 0.03286606754991226,
59
+ 0.031827127099968495,
60
+ 0.03294641006039455,
61
+ 0.03621913376962766
62
+ ]
63
+ }
64
+ },
65
+ "failed": false
66
+ },
67
+ {
68
+ "structure_name": "121_1ay3",
69
+ "num_atoms": 121,
70
+ "num_steps": 1000,
71
+ "num_episodes": 5,
72
+ "timestep_fs": 1.0,
73
+ "average_forward_time": 0.03501884813304059,
74
+ "forward_times": [
75
+ 0.03261468908749521,
76
+ 0.03325726801995188,
77
+ 0.033271469990722835,
78
+ 0.03346901189070195,
79
+ 0.03377436497248709,
80
+ 0.03404092800337821,
81
+ 0.03478875500150025,
82
+ 0.034842316061258316,
83
+ 0.03485141694545746,
84
+ 0.03555089596193284,
85
+ 0.03558638005051762,
86
+ 0.035594100947491825,
87
+ 0.035671569989062846,
88
+ 0.03567246999591589,
89
+ 0.03568479395471513,
90
+ 0.03569730999879539,
91
+ 0.036443803925067186,
92
+ 0.03650531196035445,
93
+ 0.036522645968943834,
94
+ 0.036537459935061634
95
+ ],
96
+ "md": {
97
+ "ase": {
98
+ "average_step_time": 0.03565148002002388,
99
+ "step_time_samples": [
100
+ 0.037635642249369994,
101
+ 0.03683734859107062,
102
+ 0.03427325735916384,
103
+ 0.037690702619729566,
104
+ 0.037229216860141606,
105
+ 0.03763793415040709,
106
+ 0.03330056859995238,
107
+ 0.03288911022013053,
108
+ 0.03336953953024931
109
+ ]
110
+ }
111
+ },
112
+ "failed": false
113
+ },
114
+ {
115
+ "structure_name": "138_1uao_chignolin",
116
+ "num_atoms": 138,
117
+ "num_steps": 1000,
118
+ "num_episodes": 5,
119
+ "timestep_fs": 1.0,
120
+ "average_forward_time": 0.029812759591732175,
121
+ "forward_times": [
122
+ 0.024846971966326237,
123
+ 0.025254891021177173,
124
+ 0.02569261204916984,
125
+ 0.026427222997881472,
126
+ 0.02849774295464158,
127
+ 0.028589242952875793,
128
+ 0.028966581914573908,
129
+ 0.029136538039892912,
130
+ 0.029199156910181046,
131
+ 0.02987286599818617,
132
+ 0.03059387404937297,
133
+ 0.03061211504973471,
134
+ 0.03143032395746559,
135
+ 0.03149047901388258,
136
+ 0.03217765793669969,
137
+ 0.03227840200997889,
138
+ 0.03249486000277102,
139
+ 0.03253470500931144,
140
+ 0.03305765602272004,
141
+ 0.03310129197780043
142
+ ],
143
+ "md": {
144
+ "ase": {
145
+ "average_step_time": 0.03651580486330205,
146
+ "step_time_samples": [
147
+ 0.03656821763957851,
148
+ 0.03864807910053059,
149
+ 0.03870066837989725,
150
+ 0.03867380896001123,
151
+ 0.038760887579992416,
152
+ 0.03881354938959703,
153
+ 0.03826521884999238,
154
+ 0.03230123888002709,
155
+ 0.027910574990091846
156
+ ]
157
+ }
158
+ },
159
+ "failed": false
160
+ },
161
+ {
162
+ "structure_name": "168_1p79_RNA",
163
+ "num_atoms": 168,
164
+ "num_steps": 1000,
165
+ "num_episodes": 5,
166
+ "timestep_fs": 1.0,
167
+ "average_forward_time": 0.026629069889895617,
168
+ "forward_times": [
169
+ 0.024788609938696027,
170
+ 0.026127332006581128,
171
+ 0.026639282936230302,
172
+ 0.02664980897679925,
173
+ 0.02665617794264108,
174
+ 0.026679779984988272,
175
+ 0.026720729074440897,
176
+ 0.026725527015514672,
177
+ 0.02672752004582435,
178
+ 0.026739127933979034,
179
+ 0.02674204111099243,
180
+ 0.02674216392915696,
181
+ 0.02674261503852904,
182
+ 0.026752977981232107,
183
+ 0.026773771969601512,
184
+ 0.026789415045641363,
185
+ 0.026873042923398316,
186
+ 0.026876332936808467,
187
+ 0.02690731198526919,
188
+ 0.026927829021587968
189
+ ],
190
+ "md": {
191
+ "ase": {
192
+ "average_step_time": 0.03753129836766877,
193
+ "step_time_samples": [
194
+ 0.03220154667971656,
195
+ 0.03764193246024661,
196
+ 0.039076460329815745,
197
+ 0.038940065869828684,
198
+ 0.03741054121986963,
199
+ 0.03736554933944717,
200
+ 0.03827709096018225,
201
+ 0.03868594467989169,
202
+ 0.038182553770020604
203
+ ]
204
+ }
205
+ },
206
+ "failed": false
207
+ },
208
+ {
209
+ "structure_name": "634_5kgz",
210
+ "num_atoms": 634,
211
+ "num_steps": 1000,
212
+ "num_episodes": 5,
213
+ "timestep_fs": 1.0,
214
+ "average_forward_time": 0.06320809138705955,
215
+ "forward_times": [
216
+ 0.04777046001981944,
217
+ 0.048303075949661434,
218
+ 0.04864079796243459,
219
+ 0.04872897197492421,
220
+ 0.04874698305502534,
221
+ 0.04890505305957049,
222
+ 0.05132920807227492,
223
+ 0.05352591990958899,
224
+ 0.054562443983741105,
225
+ 0.05664166994392872,
226
+ 0.05690576194319874,
227
+ 0.058126653893850744,
228
+ 0.06428442301694304,
229
+ 0.0650038270978257,
230
+ 0.07149436604231596,
231
+ 0.08463138295337558,
232
+ 0.08674350497312844,
233
+ 0.08957969292532653,
234
+ 0.0898479720344767,
235
+ 0.09038965892978013
236
+ ],
237
+ "md": {
238
+ "ase": {
239
+ "average_step_time": 0.07001354617894523,
240
+ "step_time_samples": [
241
+ 0.0711103907006327,
242
+ 0.06685918011935428,
243
+ 0.06480830824002623,
244
+ 0.06725317491102033,
245
+ 0.07039088192977942,
246
+ 0.07146906683919951,
247
+ 0.07319275208050385,
248
+ 0.07284088914981111,
249
+ 0.07219727164017968
250
+ ]
251
+ }
252
+ },
253
+ "failed": false
254
+ },
255
+ {
256
+ "structure_name": "1061_7ci3",
257
+ "num_atoms": 1061,
258
+ "num_steps": 1000,
259
+ "num_episodes": 5,
260
+ "timestep_fs": 1.0,
261
+ "average_forward_time": 0.07682769759558142,
262
+ "forward_times": [
263
+ 0.07307463593315333,
264
+ 0.0731693209381774,
265
+ 0.07321842794772238,
266
+ 0.07340029999613762,
267
+ 0.07349284901283681,
268
+ 0.07372417103033513,
269
+ 0.0737398819765076,
270
+ 0.07400179991964251,
271
+ 0.07433021999895573,
272
+ 0.07494994590524584,
273
+ 0.07526080298703164,
274
+ 0.07545637607108802,
275
+ 0.07599186804145575,
276
+ 0.07745835406240076,
277
+ 0.07930857606697828,
278
+ 0.08004562999121845,
279
+ 0.08146302099339664,
280
+ 0.0816089699510485,
281
+ 0.08596857904922217,
282
+ 0.0868902220390737
283
+ ],
284
+ "md": {
285
+ "ase": {
286
+ "average_step_time": null,
287
+ "step_time_samples": []
288
+ }
289
+ },
290
+ "failed": false
291
+ },
292
+ {
293
+ "structure_name": "1432_1ab7",
294
+ "num_atoms": 1432,
295
+ "num_steps": 1000,
296
+ "num_episodes": 5,
297
+ "timestep_fs": 1.0,
298
+ "average_forward_time": 0.10639289181563072,
299
+ "forward_times": [
300
+ 0.10581427195575088,
301
+ 0.10585835203528404,
302
+ 0.10599128506146371,
303
+ 0.10601890098769218,
304
+ 0.10602352302521467,
305
+ 0.10609120805747807,
306
+ 0.10609587305225432,
307
+ 0.10616303002461791,
308
+ 0.1061689619673416,
309
+ 0.10619640292134136,
310
+ 0.1062101039569825,
311
+ 0.10633887606672943,
312
+ 0.1064131900202483,
313
+ 0.10642793995793909,
314
+ 0.1068052330520004,
315
+ 0.1068664250196889,
316
+ 0.10697263199836016,
317
+ 0.10709644202142954,
318
+ 0.10714817303232849,
319
+ 0.10715701209846884
320
+ ],
321
+ "md": {
322
+ "ase": {
323
+ "average_step_time": 0.10729446335773295,
324
+ "step_time_samples": [
325
+ 0.11112440236960537,
326
+ 0.10786572942044587,
327
+ 0.10610668977955356,
328
+ 0.10605950028053485,
329
+ 0.10985792040941306,
330
+ 0.107692505819723,
331
+ 0.10506612088065595,
332
+ 0.10686045469949022,
333
+ 0.1050168465601746
334
+ ]
335
+ }
336
+ },
337
+ "failed": false
338
+ },
339
+ {
340
+ "structure_name": "1818_1bip",
341
+ "num_atoms": 1818,
342
+ "num_steps": 1000,
343
+ "num_episodes": 5,
344
+ "timestep_fs": 1.0,
345
+ "average_forward_time": 0.11747368361102417,
346
+ "forward_times": [
347
+ 0.117177251027897,
348
+ 0.11719461902976036,
349
+ 0.11721151496749371,
350
+ 0.11721650697290897,
351
+ 0.11724698101170361,
352
+ 0.11727453302592039,
353
+ 0.11733763001393527,
354
+ 0.11736508493777364,
355
+ 0.11740182107314467,
356
+ 0.11742346500977874,
357
+ 0.11746025504544377,
358
+ 0.11748838203493506,
359
+ 0.11751787201501429,
360
+ 0.11759906599763781,
361
+ 0.11764068796765059,
362
+ 0.11764510709326714,
363
+ 0.11773930897470564,
364
+ 0.11775300104636699,
365
+ 0.11788671801332384,
366
+ 0.11789386696182191
367
+ ],
368
+ "md": {
369
+ "ase": {
370
+ "average_step_time": 0.119070544423432,
371
+ "step_time_samples": [
372
+ 0.11903037162031978,
373
+ 0.12114385879016482,
374
+ 0.11748789448989555,
375
+ 0.1182717684993986,
376
+ 0.11755741522065363,
377
+ 0.11702528274967335,
378
+ 0.1205811793799512,
379
+ 0.11937995870015584,
380
+ 0.12115717036067508
381
+ ]
382
+ }
383
+ },
384
+ "failed": false
385
+ },
386
+ {
387
+ "structure_name": "2301_1a5e",
388
+ "num_atoms": 2301,
389
+ "num_steps": 1000,
390
+ "num_episodes": 5,
391
+ "timestep_fs": 1.0,
392
+ "average_forward_time": 0.6837384861835745,
393
+ "forward_times": [
394
+ 0.6759479710599408,
395
+ 0.6773596329148859,
396
+ 0.6776751719880849,
397
+ 0.6779243149794638,
398
+ 0.6781493389280513,
399
+ 0.6784139289520681,
400
+ 0.6793235449586064,
401
+ 0.6794373650336638,
402
+ 0.6806683089816943,
403
+ 0.6825965699972585,
404
+ 0.6852717859437689,
405
+ 0.6864577539963648,
406
+ 0.6869222059613094,
407
+ 0.6876653770450503,
408
+ 0.6878898600116372,
409
+ 0.6882738310378045,
410
+ 0.6894180419621989,
411
+ 0.6903115399181843,
412
+ 0.6919660409912467,
413
+ 0.6930971390102059
414
+ ],
415
+ "md": {
416
+ "ase": {
417
+ "average_step_time": 0.16517983810006018,
418
+ "step_time_samples": [
419
+ 0.16351919917040506,
420
+ 0.1630663878796622,
421
+ 0.16720067905029282,
422
+ 0.1629206661495846,
423
+ 0.16554851719061844,
424
+ 0.16817765726940706,
425
+ 0.17136823478038424,
426
+ 0.16212492823950014,
427
+ 0.16269227317068727
428
+ ]
429
+ }
430
+ },
431
+ "failed": false
432
+ },
433
+ {
434
+ "structure_name": "2803_1a7m",
435
+ "num_atoms": 2803,
436
+ "num_steps": 1000,
437
+ "num_episodes": 5,
438
+ "timestep_fs": 1.0,
439
+ "average_forward_time": 0.20275896579842084,
440
+ "forward_times": [
441
+ 0.20244667900260538,
442
+ 0.2024907829472795,
443
+ 0.20250348700210452,
444
+ 0.2025133389979601,
445
+ 0.2025636489270255,
446
+ 0.20258309098426253,
447
+ 0.2026048139669001,
448
+ 0.20266704401001334,
449
+ 0.20272057899273932,
450
+ 0.2027507429011166,
451
+ 0.20280243502929807,
452
+ 0.20283542503602803,
453
+ 0.20284190401434898,
454
+ 0.20285145891830325,
455
+ 0.20285791205242276,
456
+ 0.20298288005869836,
457
+ 0.20299451402388513,
458
+ 0.2030231290264055,
459
+ 0.20306309103034437,
460
+ 0.20308235904667526
461
+ ],
462
+ "md": {
463
+ "ase": {
464
+ "average_step_time": 0.20250743259223075,
465
+ "step_time_samples": [
466
+ 0.20462161405943335,
467
+ 0.20717860814067535,
468
+ 0.2026794777601026,
469
+ 0.20341000580927357,
470
+ 0.20032910765032283,
471
+ 0.201143783290172,
472
+ 0.20087502631009557,
473
+ 0.20148057349026202,
474
+ 0.2008486968197394
475
+ ]
476
+ }
477
+ },
478
+ "failed": false
479
+ },
480
+ {
481
+ "structure_name": "3346_2bqv",
482
+ "num_atoms": 3346,
483
+ "num_steps": 1000,
484
+ "num_episodes": 5,
485
+ "timestep_fs": 1.0,
486
+ "average_forward_time": 0.22429790030000732,
487
+ "forward_times": [
488
+ 0.2238790770061314,
489
+ 0.22390741598792374,
490
+ 0.22405390092171729,
491
+ 0.22407684102654457,
492
+ 0.22414773795753717,
493
+ 0.2241877329070121,
494
+ 0.22419742599595338,
495
+ 0.22423892305232584,
496
+ 0.22426525899209082,
497
+ 0.22426992002874613,
498
+ 0.22427445999346673,
499
+ 0.2242858939571306,
500
+ 0.22434449708089232,
501
+ 0.22442338394466788,
502
+ 0.2244682259624824,
503
+ 0.22452845505904406,
504
+ 0.22454877907875925,
505
+ 0.22459764103405178,
506
+ 0.22460809897165745,
507
+ 0.22465433704201132
508
+ ],
509
+ "md": {
510
+ "ase": {
511
+ "average_step_time": 0.38295917090442444,
512
+ "step_time_samples": [
513
+ 0.40088274199981244,
514
+ 0.3731534760305658,
515
+ 0.3627959575399291,
516
+ 0.37475430554011835,
517
+ 0.384451822519768,
518
+ 0.38978084060014223,
519
+ 0.37395334925036877,
520
+ 0.39211634161998515,
521
+ 0.3947437030391302
522
+ ]
523
+ }
524
+ },
525
+ "failed": false
526
+ },
527
+ {
528
+ "structure_name": "5990_1j7h_atoms_removed",
529
+ "num_atoms": 5990,
530
+ "num_steps": 1000,
531
+ "num_episodes": 5,
532
+ "timestep_fs": 1.0,
533
+ "average_forward_time": 0.4912657794542611,
534
+ "forward_times": [
535
+ 0.490012667956762,
536
+ 0.49038016609847546,
537
+ 0.4904770730063319,
538
+ 0.4905632339650765,
539
+ 0.490701945964247,
540
+ 0.4907728990074247,
541
+ 0.49097333708778024,
542
+ 0.49102522793691605,
543
+ 0.4911539639579132,
544
+ 0.4911552059929818,
545
+ 0.4911874239332974,
546
+ 0.49149151099845767,
547
+ 0.4914943780750036,
548
+ 0.49158897204324603,
549
+ 0.49170412903185934,
550
+ 0.49185403098817915,
551
+ 0.4918865429935977,
552
+ 0.4920975560089573,
553
+ 0.49239683302585036,
554
+ 0.4923984910128638
555
+ ],
556
+ "md": {
557
+ "ase": {
558
+ "average_step_time": 0.6156671659489318,
559
+ "step_time_samples": [
560
+ 0.6227636026905384,
561
+ 0.6040261599398218,
562
+ 0.615996386189945,
563
+ 0.6062109091796447,
564
+ 0.6028293493599631,
565
+ 0.6103276785300114,
566
+ 0.627960796559928,
567
+ 0.6446781302709133,
568
+ 0.6062114808196202
569
+ ]
570
+ }
571
+ },
572
+ "failed": false
573
+ },
574
+ {
575
+ "structure_name": "6713_1vsq",
576
+ "num_atoms": 6713,
577
+ "num_steps": 1000,
578
+ "num_episodes": 5,
579
+ "timestep_fs": 1.0,
580
+ "average_forward_time": 0.45507709484663794,
581
+ "forward_times": [
582
+ 0.4545043898979202,
583
+ 0.45460154593456537,
584
+ 0.4546149499947205,
585
+ 0.45471144700422883,
586
+ 0.4548888939898461,
587
+ 0.45496002095751464,
588
+ 0.4549754000036046,
589
+ 0.4550030999816954,
590
+ 0.45503995998296887,
591
+ 0.4550583050586283,
592
+ 0.45512257399968803,
593
+ 0.45515608694404364,
594
+ 0.45519542205147445,
595
+ 0.4552085530012846,
596
+ 0.45531359501183033,
597
+ 0.4553711579646915,
598
+ 0.45537439396139234,
599
+ 0.455448575085029,
600
+ 0.45549374108668417,
601
+ 0.45549978502094746
602
+ ],
603
+ "md": {
604
+ "ase": {
605
+ "average_step_time": 0.6813839947844906,
606
+ "step_time_samples": [
607
+ 0.6605232971406076,
608
+ 0.6552263982791919,
609
+ 0.6767728167108725,
610
+ 0.6992823424795642,
611
+ 0.6916663787001744,
612
+ 0.689987615350401,
613
+ 0.7027696158492472,
614
+ 0.6862527128204238,
615
+ 0.6699747757299338
616
+ ]
617
+ }
618
+ },
619
+ "failed": false
620
+ }
621
+ ],
622
+ "graph_cutoff_angstrom": 5.0
623
+ }
MACE-OFF_ext/noncovalent_interactions/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/nudged_elastic_band/result.json ADDED
@@ -0,0 +1,507 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.18,
4
+ "reaction_results": [
5
+ {
6
+ "reaction_id": "000000",
7
+ "converged": false,
8
+ "failed": false
9
+ },
10
+ {
11
+ "reaction_id": "010097",
12
+ "converged": true,
13
+ "failed": false
14
+ },
15
+ {
16
+ "reaction_id": "007667",
17
+ "converged": false,
18
+ "failed": false
19
+ },
20
+ {
21
+ "reaction_id": "011047",
22
+ "converged": false,
23
+ "failed": false
24
+ },
25
+ {
26
+ "reaction_id": "005834",
27
+ "converged": false,
28
+ "failed": false
29
+ },
30
+ {
31
+ "reaction_id": "006619",
32
+ "converged": true,
33
+ "failed": false
34
+ },
35
+ {
36
+ "reaction_id": "008744",
37
+ "converged": false,
38
+ "failed": false
39
+ },
40
+ {
41
+ "reaction_id": "001157",
42
+ "converged": false,
43
+ "failed": false
44
+ },
45
+ {
46
+ "reaction_id": "000296",
47
+ "converged": false,
48
+ "failed": false
49
+ },
50
+ {
51
+ "reaction_id": "000338",
52
+ "converged": true,
53
+ "failed": false
54
+ },
55
+ {
56
+ "reaction_id": "004184",
57
+ "converged": false,
58
+ "failed": false
59
+ },
60
+ {
61
+ "reaction_id": "004715",
62
+ "converged": false,
63
+ "failed": false
64
+ },
65
+ {
66
+ "reaction_id": "002948",
67
+ "converged": true,
68
+ "failed": false
69
+ },
70
+ {
71
+ "reaction_id": "002552",
72
+ "converged": true,
73
+ "failed": false
74
+ },
75
+ {
76
+ "reaction_id": "011397",
77
+ "converged": false,
78
+ "failed": false
79
+ },
80
+ {
81
+ "reaction_id": "011679",
82
+ "converged": true,
83
+ "failed": false
84
+ },
85
+ {
86
+ "reaction_id": "003458",
87
+ "converged": false,
88
+ "failed": false
89
+ },
90
+ {
91
+ "reaction_id": "008630",
92
+ "converged": false,
93
+ "failed": false
94
+ },
95
+ {
96
+ "reaction_id": "000792",
97
+ "converged": false,
98
+ "failed": false
99
+ },
100
+ {
101
+ "reaction_id": "011816",
102
+ "converged": false,
103
+ "failed": false
104
+ },
105
+ {
106
+ "reaction_id": "000127",
107
+ "converged": false,
108
+ "failed": false
109
+ },
110
+ {
111
+ "reaction_id": "001172",
112
+ "converged": false,
113
+ "failed": false
114
+ },
115
+ {
116
+ "reaction_id": "000160",
117
+ "converged": false,
118
+ "failed": false
119
+ },
120
+ {
121
+ "reaction_id": "011452",
122
+ "converged": true,
123
+ "failed": false
124
+ },
125
+ {
126
+ "reaction_id": "000131",
127
+ "converged": false,
128
+ "failed": false
129
+ },
130
+ {
131
+ "reaction_id": "005129",
132
+ "converged": false,
133
+ "failed": false
134
+ },
135
+ {
136
+ "reaction_id": "007664",
137
+ "converged": false,
138
+ "failed": false
139
+ },
140
+ {
141
+ "reaction_id": "000923",
142
+ "converged": true,
143
+ "failed": false
144
+ },
145
+ {
146
+ "reaction_id": "003704",
147
+ "converged": false,
148
+ "failed": false
149
+ },
150
+ {
151
+ "reaction_id": "003699",
152
+ "converged": false,
153
+ "failed": false
154
+ },
155
+ {
156
+ "reaction_id": "008734",
157
+ "converged": false,
158
+ "failed": false
159
+ },
160
+ {
161
+ "reaction_id": "001689",
162
+ "converged": true,
163
+ "failed": false
164
+ },
165
+ {
166
+ "reaction_id": "006474",
167
+ "converged": false,
168
+ "failed": false
169
+ },
170
+ {
171
+ "reaction_id": "002520",
172
+ "converged": false,
173
+ "failed": false
174
+ },
175
+ {
176
+ "reaction_id": "004201",
177
+ "converged": false,
178
+ "failed": false
179
+ },
180
+ {
181
+ "reaction_id": "008684",
182
+ "converged": false,
183
+ "failed": false
184
+ },
185
+ {
186
+ "reaction_id": "001653",
187
+ "converged": true,
188
+ "failed": false
189
+ },
190
+ {
191
+ "reaction_id": "003431",
192
+ "converged": true,
193
+ "failed": false
194
+ },
195
+ {
196
+ "reaction_id": "010605",
197
+ "converged": false,
198
+ "failed": false
199
+ },
200
+ {
201
+ "reaction_id": "005913",
202
+ "converged": false,
203
+ "failed": false
204
+ },
205
+ {
206
+ "reaction_id": "008749",
207
+ "converged": false,
208
+ "failed": false
209
+ },
210
+ {
211
+ "reaction_id": "006481",
212
+ "converged": false,
213
+ "failed": false
214
+ },
215
+ {
216
+ "reaction_id": "001711",
217
+ "converged": true,
218
+ "failed": false
219
+ },
220
+ {
221
+ "reaction_id": "005723",
222
+ "converged": false,
223
+ "failed": false
224
+ },
225
+ {
226
+ "reaction_id": "006615",
227
+ "converged": false,
228
+ "failed": false
229
+ },
230
+ {
231
+ "reaction_id": "005929",
232
+ "converged": false,
233
+ "failed": false
234
+ },
235
+ {
236
+ "reaction_id": "009374",
237
+ "converged": false,
238
+ "failed": false
239
+ },
240
+ {
241
+ "reaction_id": "000041",
242
+ "converged": false,
243
+ "failed": false
244
+ },
245
+ {
246
+ "reaction_id": "000121",
247
+ "converged": false,
248
+ "failed": false
249
+ },
250
+ {
251
+ "reaction_id": "008191",
252
+ "converged": true,
253
+ "failed": false
254
+ },
255
+ {
256
+ "reaction_id": "002672",
257
+ "converged": false,
258
+ "failed": false
259
+ },
260
+ {
261
+ "reaction_id": "001454",
262
+ "converged": false,
263
+ "failed": false
264
+ },
265
+ {
266
+ "reaction_id": "003230",
267
+ "converged": false,
268
+ "failed": false
269
+ },
270
+ {
271
+ "reaction_id": "008725",
272
+ "converged": false,
273
+ "failed": false
274
+ },
275
+ {
276
+ "reaction_id": "004179",
277
+ "converged": false,
278
+ "failed": false
279
+ },
280
+ {
281
+ "reaction_id": "008197",
282
+ "converged": false,
283
+ "failed": false
284
+ },
285
+ {
286
+ "reaction_id": "003701",
287
+ "converged": false,
288
+ "failed": false
289
+ },
290
+ {
291
+ "reaction_id": "001628",
292
+ "converged": false,
293
+ "failed": false
294
+ },
295
+ {
296
+ "reaction_id": "000007",
297
+ "converged": false,
298
+ "failed": false
299
+ },
300
+ {
301
+ "reaction_id": "005934",
302
+ "converged": false,
303
+ "failed": false
304
+ },
305
+ {
306
+ "reaction_id": "003347",
307
+ "converged": false,
308
+ "failed": false
309
+ },
310
+ {
311
+ "reaction_id": "000924",
312
+ "converged": false,
313
+ "failed": false
314
+ },
315
+ {
316
+ "reaction_id": "001610",
317
+ "converged": true,
318
+ "failed": false
319
+ },
320
+ {
321
+ "reaction_id": "005458",
322
+ "converged": false,
323
+ "failed": false
324
+ },
325
+ {
326
+ "reaction_id": "009371",
327
+ "converged": false,
328
+ "failed": false
329
+ },
330
+ {
331
+ "reaction_id": "003463",
332
+ "converged": false,
333
+ "failed": false
334
+ },
335
+ {
336
+ "reaction_id": "005836",
337
+ "converged": false,
338
+ "failed": false
339
+ },
340
+ {
341
+ "reaction_id": "004174",
342
+ "converged": false,
343
+ "failed": false
344
+ },
345
+ {
346
+ "reaction_id": "010077",
347
+ "converged": false,
348
+ "failed": false
349
+ },
350
+ {
351
+ "reaction_id": "006610",
352
+ "converged": false,
353
+ "failed": false
354
+ },
355
+ {
356
+ "reaction_id": "010726",
357
+ "converged": false,
358
+ "failed": false
359
+ },
360
+ {
361
+ "reaction_id": "003469",
362
+ "converged": false,
363
+ "failed": false
364
+ },
365
+ {
366
+ "reaction_id": "003462",
367
+ "converged": false,
368
+ "failed": false
369
+ },
370
+ {
371
+ "reaction_id": "000157",
372
+ "converged": false,
373
+ "failed": false
374
+ },
375
+ {
376
+ "reaction_id": "010049",
377
+ "converged": true,
378
+ "failed": false
379
+ },
380
+ {
381
+ "reaction_id": "002947",
382
+ "converged": false,
383
+ "failed": false
384
+ },
385
+ {
386
+ "reaction_id": "008727",
387
+ "converged": false,
388
+ "failed": false
389
+ },
390
+ {
391
+ "reaction_id": "000123",
392
+ "converged": false,
393
+ "failed": false
394
+ },
395
+ {
396
+ "reaction_id": "001367",
397
+ "converged": true,
398
+ "failed": false
399
+ },
400
+ {
401
+ "reaction_id": "002668",
402
+ "converged": false,
403
+ "failed": false
404
+ },
405
+ {
406
+ "reaction_id": "010725",
407
+ "converged": false,
408
+ "failed": false
409
+ },
410
+ {
411
+ "reaction_id": "011812",
412
+ "converged": false,
413
+ "failed": false
414
+ },
415
+ {
416
+ "reaction_id": "000039",
417
+ "converged": false,
418
+ "failed": false
419
+ },
420
+ {
421
+ "reaction_id": "005947",
422
+ "converged": false,
423
+ "failed": false
424
+ },
425
+ {
426
+ "reaction_id": "008683",
427
+ "converged": false,
428
+ "failed": false
429
+ },
430
+ {
431
+ "reaction_id": "007500",
432
+ "converged": false,
433
+ "failed": false
434
+ },
435
+ {
436
+ "reaction_id": "000902",
437
+ "converged": false,
438
+ "failed": false
439
+ },
440
+ {
441
+ "reaction_id": "005381",
442
+ "converged": false,
443
+ "failed": false
444
+ },
445
+ {
446
+ "reaction_id": "005838",
447
+ "converged": false,
448
+ "failed": false
449
+ },
450
+ {
451
+ "reaction_id": "011810",
452
+ "converged": true,
453
+ "failed": false
454
+ },
455
+ {
456
+ "reaction_id": "001448",
457
+ "converged": false,
458
+ "failed": false
459
+ },
460
+ {
461
+ "reaction_id": "002396",
462
+ "converged": false,
463
+ "failed": false
464
+ },
465
+ {
466
+ "reaction_id": "001109",
467
+ "converged": true,
468
+ "failed": false
469
+ },
470
+ {
471
+ "reaction_id": "001920",
472
+ "converged": false,
473
+ "failed": false
474
+ },
475
+ {
476
+ "reaction_id": "006603",
477
+ "converged": false,
478
+ "failed": false
479
+ },
480
+ {
481
+ "reaction_id": "008730",
482
+ "converged": false,
483
+ "failed": false
484
+ },
485
+ {
486
+ "reaction_id": "000419",
487
+ "converged": false,
488
+ "failed": false
489
+ },
490
+ {
491
+ "reaction_id": "007496",
492
+ "converged": false,
493
+ "failed": false
494
+ },
495
+ {
496
+ "reaction_id": "005034",
497
+ "converged": false,
498
+ "failed": false
499
+ },
500
+ {
501
+ "reaction_id": "003476",
502
+ "converged": false,
503
+ "failed": false
504
+ }
505
+ ],
506
+ "convergence_rate": 0.18
507
+ }
MACE-OFF_ext/nve_energy_conservation/result.json ADDED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/reactivity/result.json CHANGED
@@ -1,5 +1,6 @@
1
  {
2
- "score": 0.27994886787236645,
 
3
  "reaction_results": {
4
  "005639": {
5
  "activation_energy_pred": 79.1692934925959,
@@ -466,12 +467,12 @@
466
  "enthalpy_of_reaction_abs_error": 28.81233874731697
467
  },
468
  "007151": {
469
- "activation_energy_pred": 90.84594793035649,
470
  "activation_energy_ref": 72.72882153571118,
471
- "activation_energy_abs_error": 18.11712639464531,
472
- "enthalpy_of_reaction_pred": 16.236967887409264,
473
  "enthalpy_of_reaction_ref": 14.327042963763233,
474
- "enthalpy_of_reaction_abs_error": 1.909924923646031
475
  },
476
  "008925": {
477
  "activation_energy_pred": 106.0695128289517,
@@ -1226,12 +1227,12 @@
1226
  "enthalpy_of_reaction_abs_error": 4.779895309446147
1227
  },
1228
  "000387": {
1229
- "activation_energy_pred": 71.05080954890582,
1230
  "activation_energy_ref": 69.2950979770103,
1231
- "activation_energy_abs_error": 1.7557115718955174,
1232
- "enthalpy_of_reaction_pred": 6.575859394069994,
1233
  "enthalpy_of_reaction_ref": 8.034812613012036,
1234
- "enthalpy_of_reaction_abs_error": 1.4589532189420424
1235
  },
1236
  "000989": {
1237
  "activation_energy_pred": 107.01535561849596,
@@ -2010,9 +2011,9 @@
2010
  "enthalpy_of_reaction_abs_error": 0.2853762037411798
2011
  },
2012
  "011495": {
2013
- "activation_energy_pred": 90.89098806318361,
2014
  "activation_energy_ref": 77.09645806072513,
2015
- "activation_energy_abs_error": 13.794530002458487,
2016
  "enthalpy_of_reaction_pred": -14.593003038899042,
2017
  "enthalpy_of_reaction_ref": -14.433868039166555,
2018
  "enthalpy_of_reaction_abs_error": 0.1591349997324869
@@ -2194,12 +2195,12 @@
2194
  "enthalpy_of_reaction_abs_error": 2.067689630697714
2195
  },
2196
  "007160": {
2197
- "activation_energy_pred": 107.12795595062198,
2198
  "activation_energy_ref": 103.81307021711837,
2199
- "activation_energy_abs_error": 3.3148857335036155,
2200
- "enthalpy_of_reaction_pred": 42.8106462607102,
2201
  "enthalpy_of_reaction_ref": 40.63816064648563,
2202
- "enthalpy_of_reaction_abs_error": 2.17248561422457
2203
  },
2204
  "002620": {
2205
  "activation_energy_pred": 107.31937651516637,
@@ -2346,12 +2347,12 @@
2346
  "enthalpy_of_reaction_abs_error": 12.289908685546834
2347
  },
2348
  "007158": {
2349
- "activation_energy_pred": 78.41487126762513,
2350
  "activation_energy_ref": 71.96134447003715,
2351
- "activation_energy_abs_error": 6.453526797587983,
2352
- "enthalpy_of_reaction_pred": -16.439648485160433,
2353
  "enthalpy_of_reaction_ref": -17.560834857838927,
2354
- "enthalpy_of_reaction_abs_error": 1.121186372678494
2355
  },
2356
  "000973": {
2357
  "activation_energy_pred": 95.631462044199,
@@ -2418,12 +2419,12 @@
2418
  "enthalpy_of_reaction_abs_error": 0.9085068976564799
2419
  },
2420
  "000389": {
2421
- "activation_energy_pred": 119.76171321113361,
2422
  "activation_energy_ref": 113.89191818539985,
2423
- "activation_energy_abs_error": 5.869795025733765,
2424
- "enthalpy_of_reaction_pred": 25.943116513604764,
2425
  "enthalpy_of_reaction_ref": 28.181982204056112,
2426
- "enthalpy_of_reaction_abs_error": 2.238865690451348
2427
  },
2428
  "000987": {
2429
  "activation_energy_pred": 124.0630458969681,
@@ -3594,12 +3595,12 @@
3594
  "enthalpy_of_reaction_abs_error": 33.49126832568436
3595
  },
3596
  "008978": {
3597
- "activation_energy_pred": 132.9134319992736,
3598
  "activation_energy_ref": 116.13793546703528,
3599
- "activation_energy_abs_error": 16.77549653223832,
3600
- "enthalpy_of_reaction_pred": 107.46575694688363,
3601
  "enthalpy_of_reaction_ref": 94.42847435813746,
3602
- "enthalpy_of_reaction_abs_error": 13.037282588746166
3603
  },
3604
  "009096": {
3605
  "activation_energy_pred": 132.75579153432045,
@@ -4045,9 +4046,9 @@
4045
  "activation_energy_pred": 114.13169660660787,
4046
  "activation_energy_ref": 107.62637066602474,
4047
  "activation_energy_abs_error": 6.505325940583134,
4048
- "enthalpy_of_reaction_pred": 99.93279473003349,
4049
  "enthalpy_of_reaction_ref": 55.119971537264064,
4050
- "enthalpy_of_reaction_abs_error": 44.81282319276943
4051
  },
4052
  "000775": {
4053
  "activation_energy_pred": 68.2358012466284,
@@ -4706,12 +4707,12 @@
4706
  "enthalpy_of_reaction_abs_error": 2.628340752184158
4707
  },
4708
  "008982": {
4709
- "activation_energy_pred": 144.53378627097118,
4710
  "activation_energy_ref": 124.78934558105539,
4711
- "activation_energy_abs_error": 19.74444068991579,
4712
- "enthalpy_of_reaction_pred": 64.81275115112658,
4713
  "enthalpy_of_reaction_ref": 64.66791105561424,
4714
- "enthalpy_of_reaction_abs_error": 0.14484009551233612
4715
  },
4716
  "009850": {
4717
  "activation_energy_pred": 101.25021861548885,
@@ -4818,12 +4819,12 @@
4818
  "enthalpy_of_reaction_abs_error": 1.1797060307580978
4819
  },
4820
  "005467": {
4821
- "activation_energy_pred": 65.18433224700857,
4822
  "activation_energy_ref": 59.006781267089536,
4823
- "activation_energy_abs_error": 6.177550979919033,
4824
- "enthalpy_of_reaction_pred": 58.37201215556706,
4825
  "enthalpy_of_reaction_ref": 55.12843607499963,
4826
- "enthalpy_of_reaction_abs_error": 3.2435760805674363
4827
  },
4828
  "000929": {
4829
  "activation_energy_pred": 96.74620533187408,
@@ -5418,12 +5419,12 @@
5418
  "enthalpy_of_reaction_abs_error": 1.2070632240502164
5419
  },
5420
  "008971": {
5421
- "activation_energy_pred": 127.05821473058313,
5422
  "activation_energy_ref": 108.9335840473068,
5423
- "activation_energy_abs_error": 18.124630683276337,
5424
- "enthalpy_of_reaction_pred": 119.76171321113361,
5425
  "enthalpy_of_reaction_ref": 107.6794046900468,
5426
- "enthalpy_of_reaction_abs_error": 12.082308521086816
5427
  },
5428
  "007105": {
5429
  "activation_energy_pred": 101.99338080728194,
@@ -5933,9 +5934,9 @@
5933
  "activation_energy_pred": 102.61268263380043,
5934
  "activation_energy_ref": 91.49857587867882,
5935
  "activation_energy_abs_error": 11.114106755121611,
5936
- "enthalpy_of_reaction_pred": 36.52754773007473,
5937
  "enthalpy_of_reaction_ref": 39.27654947488918,
5938
- "enthalpy_of_reaction_abs_error": 2.74900174481445
5939
  },
5940
  "004579": {
5941
  "activation_energy_pred": 69.76716576309991,
@@ -6106,12 +6107,12 @@
6106
  "enthalpy_of_reaction_abs_error": 10.215154235134833
6107
  },
6108
  "000388": {
6109
- "activation_energy_pred": 92.85023384157103,
6110
  "activation_energy_ref": 62.747732323536184,
6111
- "activation_energy_abs_error": 30.102501518034842,
6112
- "enthalpy_of_reaction_pred": 32.091094645729754,
6113
  "enthalpy_of_reaction_ref": 35.98626993308426,
6114
- "enthalpy_of_reaction_abs_error": 3.8951752873545047
6115
  },
6116
  "004728": {
6117
  "activation_energy_pred": 110.65234634501394,
@@ -7882,12 +7883,12 @@
7882
  "enthalpy_of_reaction_abs_error": 44.85969414972351
7883
  },
7884
  "007157": {
7885
- "activation_energy_pred": 83.36928587956936,
7886
  "activation_energy_ref": 64.10931720252847,
7887
- "activation_energy_abs_error": 19.259968677040888,
7888
- "enthalpy_of_reaction_pred": 30.807450859894743,
7889
  "enthalpy_of_reaction_ref": -6.505041960743256,
7890
- "enthalpy_of_reaction_abs_error": 37.312492820638
7891
  },
7892
  "008923": {
7893
  "activation_energy_pred": 107.98371847448288,
@@ -8274,12 +8275,12 @@
8274
  "enthalpy_of_reaction_abs_error": 32.89572730296641
8275
  },
8276
  "000386": {
8277
- "activation_energy_pred": 128.07161771939718,
8278
  "activation_energy_ref": 83.56905269992421,
8279
- "activation_energy_abs_error": 44.50256501947297,
8280
- "enthalpy_of_reaction_pred": 75.21702183625894,
8281
  "enthalpy_of_reaction_ref": 39.71861049317522,
8282
- "enthalpy_of_reaction_abs_error": 35.49841134308372
8283
  },
8284
  "004726": {
8285
  "activation_energy_pred": 70.19504702501581,
@@ -9138,12 +9139,12 @@
9138
  "enthalpy_of_reaction_abs_error": 1.1244276552752126
9139
  },
9140
  "008984": {
9141
- "activation_energy_pred": 124.24320642830571,
9142
  "activation_energy_ref": 106.4160048343474,
9143
- "activation_energy_abs_error": 17.827201593958307,
9144
- "enthalpy_of_reaction_pred": 31.955974247219274,
9145
  "enthalpy_of_reaction_ref": 29.507515598263126,
9146
- "enthalpy_of_reaction_abs_error": 2.448458648956148
9147
  },
9148
  "010147": {
9149
  "activation_energy_pred": 105.93439243044122,
@@ -9402,9 +9403,9 @@
9402
  "enthalpy_of_reaction_abs_error": 3.6361496362951584
9403
  },
9404
  "002644": {
9405
- "activation_energy_pred": 122.62176164620905,
9406
  "activation_energy_ref": 111.24908118342864,
9407
- "activation_energy_abs_error": 11.372680462780409,
9408
  "enthalpy_of_reaction_pred": -1.6214447820966598,
9409
  "enthalpy_of_reaction_ref": 1.089504624804249,
9410
  "enthalpy_of_reaction_abs_error": 2.710949406900909
@@ -9498,12 +9499,12 @@
9498
  "enthalpy_of_reaction_abs_error": 22.61435722929309
9499
  },
9500
  "008970": {
9501
- "activation_energy_pred": 157.28014386357972,
9502
  "activation_energy_ref": 139.1129360505729,
9503
- "activation_energy_abs_error": 18.167207813006826,
9504
- "enthalpy_of_reaction_pred": 76.74838635267224,
9505
  "enthalpy_of_reaction_ref": 82.95275608968223,
9506
- "enthalpy_of_reaction_abs_error": 6.2043697370099835
9507
  },
9508
  "011061": {
9509
  "activation_energy_pred": 91.92691111841123,
@@ -9842,12 +9843,12 @@
9842
  "enthalpy_of_reaction_abs_error": 7.078690884518437
9843
  },
9844
  "008977": {
9845
- "activation_energy_pred": 121.94615965368575,
9846
  "activation_energy_ref": 112.2098772819445,
9847
- "activation_energy_abs_error": 9.736282371741254,
9848
- "enthalpy_of_reaction_pred": -10.87719207990449,
9849
  "enthalpy_of_reaction_ref": -10.8495583391923,
9850
- "enthalpy_of_reaction_abs_error": 0.027633740712190047
9851
  },
9852
  "007103": {
9853
  "activation_energy_pred": 120.34723493797355,
@@ -12026,12 +12027,12 @@
12026
  "enthalpy_of_reaction_abs_error": 12.369614637835184
12027
  },
12028
  "008979": {
12029
- "activation_energy_pred": 182.8404192480375,
12030
  "activation_energy_ref": 179.00661383671104,
12031
- "activation_energy_abs_error": 3.833805411326466,
12032
- "enthalpy_of_reaction_pred": 76.27546495790011,
12033
  "enthalpy_of_reaction_ref": 84.69477309141075,
12034
- "enthalpy_of_reaction_abs_error": 8.41930813351064
12035
  },
12036
  "008377": {
12037
  "activation_energy_pred": 130.1434638298524,
@@ -16269,9 +16270,9 @@
16269
  "activation_energy_pred": 116.11346245140885,
16270
  "activation_energy_ref": 124.35263703015517,
16271
  "activation_energy_abs_error": 8.239174578746315,
16272
- "enthalpy_of_reaction_pred": 19.840178514277795,
16273
  "enthalpy_of_reaction_ref": 16.12774847721448,
16274
- "enthalpy_of_reaction_abs_error": 3.7124300370633136
16275
  },
16276
  "009983": {
16277
  "activation_energy_pred": 148.29463736276375,
@@ -16922,9 +16923,9 @@
16922
  "enthalpy_of_reaction_abs_error": 0.8627888479095418
16923
  },
16924
  "002561": {
16925
- "activation_energy_pred": 84.29260860270006,
16926
  "activation_energy_ref": 72.08368879550835,
16927
- "activation_energy_abs_error": 12.208919807191705,
16928
  "enthalpy_of_reaction_pred": -4.132432187703671,
16929
  "enthalpy_of_reaction_ref": -2.968024071189575,
16930
  "enthalpy_of_reaction_abs_error": 1.164408116514096
@@ -16941,9 +16942,9 @@
16941
  "activation_energy_pred": 64.51999028766295,
16942
  "activation_energy_ref": 56.253128857089905,
16943
  "activation_energy_abs_error": 8.266861430573044,
16944
- "enthalpy_of_reaction_pred": 33.73505949421087,
16945
  "enthalpy_of_reaction_ref": 35.40817440400133,
16946
- "enthalpy_of_reaction_abs_error": 1.6731149097904563
16947
  },
16948
  "008867": {
16949
  "activation_energy_pred": 74.72158037504414,
@@ -17794,9 +17795,9 @@
17794
  "enthalpy_of_reaction_abs_error": 27.50015711368178
17795
  },
17796
  "000800": {
17797
- "activation_energy_pred": 137.10216435301118,
17798
  "activation_energy_ref": 129.24807470373344,
17799
- "activation_energy_abs_error": 7.854089649277739,
17800
  "enthalpy_of_reaction_pred": 117.71238716709195,
17801
  "enthalpy_of_reaction_ref": 73.11397340812255,
17802
  "enthalpy_of_reaction_abs_error": 44.5984137589694
@@ -18786,9 +18787,9 @@
18786
  "enthalpy_of_reaction_abs_error": 2.3106986006023362
18787
  },
18788
  "002161": {
18789
- "activation_energy_pred": 86.25185438108747,
18790
  "activation_energy_ref": 86.9852290864219,
18791
- "activation_energy_abs_error": 0.7333747053344268,
18792
  "enthalpy_of_reaction_pred": 10.944752279174281,
18793
  "enthalpy_of_reaction_ref": 11.332780965341954,
18794
  "enthalpy_of_reaction_abs_error": 0.3880286861676723
@@ -22077,9 +22078,9 @@
22077
  "activation_energy_pred": 116.62016394580132,
22078
  "activation_energy_ref": 105.11141048930585,
22079
  "activation_energy_abs_error": 11.50875345649547,
22080
- "enthalpy_of_reaction_pred": 113.41105448125745,
22081
  "enthalpy_of_reaction_ref": 99.98865255981218,
22082
- "enthalpy_of_reaction_abs_error": 13.422401921445271
22083
  },
22084
  "004809": {
22085
  "activation_energy_pred": 85.48617212285171,
@@ -22114,9 +22115,9 @@
22114
  "enthalpy_of_reaction_abs_error": 1.0086512732377741
22115
  },
22116
  "004207": {
22117
- "activation_energy_pred": 66.47923606602126,
22118
  "activation_energy_ref": 78.07701989117777,
22119
- "activation_energy_abs_error": 11.597783825156512,
22120
  "enthalpy_of_reaction_pred": -19.70505811579642,
22121
  "enthalpy_of_reaction_ref": -15.27825140816276,
22122
  "enthalpy_of_reaction_abs_error": 4.426806707633659
@@ -22354,12 +22355,12 @@
22354
  "enthalpy_of_reaction_abs_error": 8.616773630928947
22355
  },
22356
  "009385": {
22357
- "activation_energy_pred": 58.98005394884967,
22358
  "activation_energy_ref": 43.026892716326984,
22359
- "activation_energy_abs_error": 15.953161232522689,
22360
- "enthalpy_of_reaction_pred": 21.641783827741165,
22361
  "enthalpy_of_reaction_ref": 21.571796767762862,
22362
- "enthalpy_of_reaction_abs_error": 0.06998705997830257
22363
  },
22364
  "008257": {
22365
  "activation_energy_pred": 130.54882502535474,
@@ -24285,9 +24286,9 @@
24285
  "activation_energy_pred": 158.1584264538542,
24286
  "activation_energy_ref": 157.97685866607935,
24287
  "activation_energy_abs_error": 0.1815677877748385,
24288
- "enthalpy_of_reaction_pred": 126.14615204063011,
24289
  "enthalpy_of_reaction_ref": 98.29673729310161,
24290
- "enthalpy_of_reaction_abs_error": 27.8494147475285
24291
  },
24292
  "007668": {
24293
  "activation_energy_pred": 86.20681424826034,
@@ -26469,9 +26470,9 @@
26469
  "activation_energy_pred": 89.69742454303196,
26470
  "activation_energy_ref": 73.38510894676438,
26471
  "activation_energy_abs_error": 16.31231559626758,
26472
- "enthalpy_of_reaction_pred": 75.87010376236867,
26473
  "enthalpy_of_reaction_ref": 59.05671031156089,
26474
- "enthalpy_of_reaction_abs_error": 16.81339345080778
26475
  },
26476
  "010622": {
26477
  "activation_energy_pred": 122.14884025143692,
@@ -26690,9 +26691,9 @@
26690
  "enthalpy_of_reaction_abs_error": 36.07228373142425
26691
  },
26692
  "000212": {
26693
- "activation_energy_pred": 103.10812409498612,
26694
  "activation_energy_ref": 73.69772091484629,
26695
- "activation_energy_abs_error": 29.410403180139838,
26696
  "enthalpy_of_reaction_pred": 87.61431839936995,
26697
  "enthalpy_of_reaction_ref": 63.020752210344654,
26698
  "enthalpy_of_reaction_abs_error": 24.593566189025296
@@ -26786,12 +26787,12 @@
26786
  "enthalpy_of_reaction_abs_error": 0.5433700176072307
26787
  },
26788
  "000020": {
26789
- "activation_energy_pred": 146.04263072097092,
26790
  "activation_energy_ref": 107.17234028156963,
26791
- "activation_energy_abs_error": 38.87029043940129,
26792
- "enthalpy_of_reaction_pred": 81.13979930419009,
26793
  "enthalpy_of_reaction_ref": 81.75574278071872,
26794
- "enthalpy_of_reaction_abs_error": 0.6159434765286278
26795
  },
26796
  "005552": {
26797
  "activation_energy_pred": 69.96984636085108,
@@ -28773,9 +28774,9 @@
28773
  "activation_energy_pred": 103.13064416139969,
28774
  "activation_energy_ref": 63.69161710521439,
28775
  "activation_energy_abs_error": 39.439027056185296,
28776
- "enthalpy_of_reaction_pred": 89.44970381242456,
28777
  "enthalpy_of_reaction_ref": 56.1623439899995,
28778
- "enthalpy_of_reaction_abs_error": 33.28735982242506
28779
  },
28780
  "009558": {
28781
  "activation_energy_pred": 90.06900563894305,
@@ -28930,9 +28931,9 @@
28930
  "enthalpy_of_reaction_abs_error": 0.2684211828163825
28931
  },
28932
  "007409": {
28933
- "activation_energy_pred": 118.59066975736641,
28934
  "activation_energy_ref": 101.62057560111862,
28935
- "activation_energy_abs_error": 16.970094156247796,
28936
  "enthalpy_of_reaction_pred": 76.83846661832649,
28937
  "enthalpy_of_reaction_ref": 72.86875005648471,
28938
  "enthalpy_of_reaction_abs_error": 3.9697165618417785
@@ -29298,9 +29299,9 @@
29298
  "enthalpy_of_reaction_abs_error": 2.5906406810099725
29299
  },
29300
  "001356": {
29301
- "activation_energy_pred": 98.00732905126642,
29302
  "activation_energy_ref": 89.93283048606827,
29303
- "activation_energy_abs_error": 8.074498565198155,
29304
  "enthalpy_of_reaction_pred": 94.57301892252872,
29305
  "enthalpy_of_reaction_ref": 66.64952685355092,
29306
  "enthalpy_of_reaction_abs_error": 27.923492068977794
@@ -30858,12 +30859,12 @@
30858
  "enthalpy_of_reaction_abs_error": 0.17105388321215287
30859
  },
30860
  "000019": {
30861
- "activation_energy_pred": 140.36757398361806,
30862
  "activation_energy_ref": 127.19928420733777,
30863
- "activation_energy_abs_error": 13.16828977628029,
30864
- "enthalpy_of_reaction_pred": 129.039980575355,
30865
  "enthalpy_of_reaction_ref": 121.18603891096427,
30866
- "enthalpy_of_reaction_abs_error": 7.853941664390732
30867
  },
30868
  "008274": {
30869
  "activation_energy_pred": 113.0732534849667,
@@ -31618,12 +31619,12 @@
31618
  "enthalpy_of_reaction_abs_error": 16.047939730837243
31619
  },
31620
  "009390": {
31621
- "activation_energy_pred": 115.70810125587741,
31622
  "activation_energy_ref": 76.27604028163478,
31623
- "activation_energy_abs_error": 39.43206097424263,
31624
- "enthalpy_of_reaction_pred": 21.394063097133767,
31625
  "enthalpy_of_reaction_ref": 20.952898691612063,
31626
- "enthalpy_of_reaction_abs_error": 0.4411644055217039
31627
  },
31628
  "008242": {
31629
  "activation_energy_pred": 82.28832269151462,
@@ -33389,9 +33390,9 @@
33389
  "activation_energy_pred": 98.41269024679787,
33390
  "activation_energy_ref": 85.81131483952049,
33391
  "activation_energy_abs_error": 12.601375407277374,
33392
- "enthalpy_of_reaction_pred": 13.838580813870067,
33393
  "enthalpy_of_reaction_ref": 13.516112625657115,
33394
- "enthalpy_of_reaction_abs_error": 0.32246818821295165
33395
  },
33396
  "002941": {
33397
  "activation_energy_pred": 113.20837388347718,
@@ -33650,9 +33651,9 @@
33650
  "enthalpy_of_reaction_abs_error": 7.694736589211971
33651
  },
33652
  "003063": {
33653
- "activation_energy_pred": 67.14357802536688,
33654
  "activation_energy_ref": 55.428306714689825,
33655
- "activation_energy_abs_error": 11.715271310677053,
33656
  "enthalpy_of_reaction_pred": 13.376919452304719,
33657
  "enthalpy_of_reaction_ref": 6.415297190571437,
33658
  "enthalpy_of_reaction_abs_error": 6.961622261733282
@@ -33994,9 +33995,9 @@
33994
  "enthalpy_of_reaction_abs_error": 22.039842973230407
33995
  },
33996
  "011552": {
33997
- "activation_energy_pred": 81.97304176166654,
33998
  "activation_energy_ref": 67.19685603355174,
33999
- "activation_energy_abs_error": 14.776185728114797,
34000
  "enthalpy_of_reaction_pred": -12.791397725435672,
34001
  "enthalpy_of_reaction_ref": -11.745556054811459,
34002
  "enthalpy_of_reaction_abs_error": 1.0458416706242133
@@ -34250,12 +34251,12 @@
34250
  "enthalpy_of_reaction_abs_error": 3.755503626074642
34251
  },
34252
  "003894": {
34253
- "activation_energy_pred": 134.72629734588554,
34254
  "activation_energy_ref": 108.02923744398868,
34255
- "activation_energy_abs_error": 26.697059901896864,
34256
- "enthalpy_of_reaction_pred": 98.68293104381883,
34257
  "enthalpy_of_reaction_ref": 53.85212081982172,
34258
- "enthalpy_of_reaction_abs_error": 44.830810223997105
34259
  },
34260
  "007408": {
34261
  "activation_energy_pred": 101.07005808415124,
@@ -36298,17 +36299,17 @@
36298
  "enthalpy_of_reaction_abs_error": 2.012249296036316
36299
  },
36300
  "010361": {
36301
- "activation_energy_pred": 121.83355932158884,
36302
  "activation_energy_ref": 121.39634399715578,
36303
- "activation_energy_abs_error": 0.4372153244330548,
36304
  "enthalpy_of_reaction_pred": 28.690564616583288,
36305
  "enthalpy_of_reaction_ref": 25.406192013644613,
36306
  "enthalpy_of_reaction_abs_error": 3.2843726029386744
36307
  },
36308
  "006204": {
36309
- "activation_energy_pred": 98.00732905129553,
36310
  "activation_energy_ref": 96.79838992963778,
36311
- "activation_energy_abs_error": 1.2089391216577496,
36312
  "enthalpy_of_reaction_pred": 21.67556392736151,
36313
  "enthalpy_of_reaction_ref": 24.458321166515816,
36314
  "enthalpy_of_reaction_abs_error": 2.782757239154307
@@ -36458,9 +36459,9 @@
36458
  "enthalpy_of_reaction_abs_error": 0.6625555405043997
36459
  },
36460
  "007746": {
36461
- "activation_energy_pred": 101.40785908041289,
36462
  "activation_energy_ref": 83.09643843476078,
36463
- "activation_energy_abs_error": 18.311420645652106,
36464
  "enthalpy_of_reaction_pred": 98.8180514423293,
36465
  "enthalpy_of_reaction_ref": 62.14294762525242,
36466
  "enthalpy_of_reaction_abs_error": 36.67510381707689
@@ -37037,9 +37038,9 @@
37037
  "activation_energy_pred": 100.46201629083953,
37038
  "activation_energy_ref": 73.84888292153482,
37039
  "activation_energy_abs_error": 26.613133369304705,
37040
- "enthalpy_of_reaction_pred": 86.67973564300337,
37041
  "enthalpy_of_reaction_ref": 69.96045591167058,
37042
- "enthalpy_of_reaction_abs_error": 16.71927973133279
37043
  },
37044
  "005224": {
37045
  "activation_energy_pred": 125.36920974921668,
@@ -37482,9 +37483,9 @@
37482
  "enthalpy_of_reaction_abs_error": 37.208263026434
37483
  },
37484
  "002834": {
37485
- "activation_energy_pred": 84.32638870233495,
37486
  "activation_energy_ref": 59.58156455027347,
37487
- "activation_energy_abs_error": 24.744824152061483,
37488
  "enthalpy_of_reaction_pred": 57.83153056151059,
37489
  "enthalpy_of_reaction_ref": 49.73302102192247,
37490
  "enthalpy_of_reaction_abs_error": 8.098509539588122
@@ -37906,12 +37907,12 @@
37906
  "enthalpy_of_reaction_abs_error": 15.196818609896582
37907
  },
37908
  "004562": {
37909
- "activation_energy_pred": 149.58954118180554,
37910
  "activation_energy_ref": 91.87537710627657,
37911
- "activation_energy_abs_error": 57.71416407552897,
37912
- "enthalpy_of_reaction_pred": 42.5629255301028,
37913
  "enthalpy_of_reaction_ref": 8.195932441652985,
37914
- "enthalpy_of_reaction_abs_error": 34.36699308844982
37915
  },
37916
  "001010": {
37917
  "activation_energy_pred": 102.19606140506221,
@@ -40989,9 +40990,9 @@
40989
  "activation_energy_pred": 188.9883973801625,
40990
  "activation_energy_ref": 144.52885120993597,
40991
  "activation_energy_abs_error": 44.45954617022653,
40992
- "enthalpy_of_reaction_pred": 145.5697093261697,
40993
  "enthalpy_of_reaction_ref": 121.09403441648465,
40994
- "enthalpy_of_reaction_abs_error": 24.47567490968504
40995
  },
40996
  "007188": {
40997
  "activation_energy_pred": 125.54937028055429,
@@ -41186,12 +41187,12 @@
41186
  "enthalpy_of_reaction_abs_error": 2.4682006167713553
41187
  },
41188
  "000395": {
41189
- "activation_energy_pred": 127.46357592611457,
41190
  "activation_energy_ref": 108.32387308604666,
41191
- "activation_energy_abs_error": 19.139702840067912,
41192
- "enthalpy_of_reaction_pred": 27.046599768073065,
41193
  "enthalpy_of_reaction_ref": 28.944517319032457,
41194
- "enthalpy_of_reaction_abs_error": 1.8979175509593915
41195
  },
41196
  "004735": {
41197
  "activation_energy_pred": 100.86737748637097,
@@ -41861,9 +41862,9 @@
41861
  "activation_energy_pred": 141.71877796872286,
41862
  "activation_energy_ref": 123.18183711273014,
41863
  "activation_energy_abs_error": 18.536940855992725,
41864
- "enthalpy_of_reaction_pred": 81.59020063254866,
41865
  "enthalpy_of_reaction_ref": 89.03934437697171,
41866
- "enthalpy_of_reaction_abs_error": 7.449143744423054
41867
  },
41868
  "008557": {
41869
  "activation_energy_pred": 109.89792412001407,
@@ -43210,12 +43211,12 @@
43210
  "enthalpy_of_reaction_abs_error": 8.961521611607168
43211
  },
43212
  "009886": {
43213
- "activation_energy_pred": 125.18904921784997,
43214
  "activation_energy_ref": 101.60058252251474,
43215
- "activation_energy_abs_error": 23.588466695335228,
43216
- "enthalpy_of_reaction_pred": 6.260578464221908,
43217
  "enthalpy_of_reaction_ref": 2.308247895882232,
43218
- "enthalpy_of_reaction_abs_error": 3.9523305683396757
43219
  },
43220
  "008954": {
43221
  "activation_energy_pred": 104.69578877746244,
@@ -45034,12 +45035,12 @@
45034
  "enthalpy_of_reaction_abs_error": 19.065139974060003
45035
  },
45036
  "000394": {
45037
- "activation_energy_pred": 105.68667169986293,
45038
  "activation_energy_ref": 88.08154093375197,
45039
- "activation_energy_abs_error": 17.60513076611096,
45040
- "enthalpy_of_reaction_pred": 13.872360913519515,
45041
  "enthalpy_of_reaction_ref": 15.09988692952902,
45042
- "enthalpy_of_reaction_abs_error": 1.2275260160095058
45043
  },
45044
  "003511": {
45045
  "activation_energy_pred": 71.9853923052433,
@@ -45677,9 +45678,9 @@
45677
  "activation_energy_pred": 104.4705881132686,
45678
  "activation_energy_ref": 88.24308050354011,
45679
  "activation_energy_abs_error": 16.22750760972849,
45680
- "enthalpy_of_reaction_pred": 10.381750618718797,
45681
  "enthalpy_of_reaction_ref": 9.951259295397904,
45682
- "enthalpy_of_reaction_abs_error": 0.43049132332089357
45683
  },
45684
  "007384": {
45685
  "activation_energy_pred": 93.09795457214932,
@@ -45730,12 +45731,12 @@
45730
  "enthalpy_of_reaction_abs_error": 5.799657898343867
45731
  },
45732
  "000393": {
45733
- "activation_energy_pred": 55.759684451069916,
45734
  "activation_energy_ref": 40.309227722289506,
45735
- "activation_energy_abs_error": 15.45045672878041,
45736
- "enthalpy_of_reaction_pred": -5.13457514331094,
45737
  "enthalpy_of_reaction_ref": -5.14485441983561,
45738
- "enthalpy_of_reaction_abs_error": 0.010279276524670422
45739
  },
45740
  "003516": {
45741
  "activation_energy_pred": 94.32529819195042,
@@ -47626,9 +47627,9 @@
47626
  "enthalpy_of_reaction_abs_error": 1.7319018936541397
47627
  },
47628
  "000967": {
47629
- "activation_energy_pred": 93.25559503710247,
47630
  "activation_energy_ref": 68.79236551720533,
47631
- "activation_energy_abs_error": 24.46322951989714,
47632
  "enthalpy_of_reaction_pred": 90.2266461038671,
47633
  "enthalpy_of_reaction_ref": 56.61349906344549,
47634
  "enthalpy_of_reaction_abs_error": 33.61314704042161
@@ -48234,9 +48235,9 @@
48234
  "enthalpy_of_reaction_abs_error": 4.38300479677855
48235
  },
48236
  "000312": {
48237
- "activation_energy_pred": 80.41915717881056,
48238
  "activation_energy_ref": 72.72060260517173,
48239
- "activation_energy_abs_error": 7.69855457363883,
48240
  "enthalpy_of_reaction_pred": 65.161812180595,
48241
  "enthalpy_of_reaction_ref": 52.29165962152183,
48242
  "enthalpy_of_reaction_abs_error": 12.870152559073176
@@ -48330,9 +48331,9 @@
48330
  "enthalpy_of_reaction_abs_error": 3.7471798743936233
48331
  },
48332
  "006678": {
48333
- "activation_energy_pred": 46.14361609055777,
48334
  "activation_energy_ref": 34.74581163469702,
48335
- "activation_energy_abs_error": 11.39780445586075,
48336
  "enthalpy_of_reaction_pred": 0.1351203985104803,
48337
  "enthalpy_of_reaction_ref": 1.3107786389882676,
48338
  "enthalpy_of_reaction_abs_error": 1.1756582404777873
@@ -50170,12 +50171,12 @@
50170
  "enthalpy_of_reaction_abs_error": 45.59477611948387
50171
  },
50172
  "008981": {
50173
- "activation_energy_pred": 118.16278849545051,
50174
  "activation_energy_ref": 81.00869008083828,
50175
- "activation_energy_abs_error": 37.154098414612236,
50176
- "enthalpy_of_reaction_pred": 86.56713531093556,
50177
  "enthalpy_of_reaction_ref": 57.61798877056572,
50178
- "enthalpy_of_reaction_abs_error": 28.94914654036984
50179
  },
50180
  "002487": {
50181
  "activation_energy_pred": 98.36765011399984,
@@ -51362,12 +51363,12 @@
51362
  "enthalpy_of_reaction_abs_error": 1.3137329690216575
51363
  },
51364
  "007155": {
51365
- "activation_energy_pred": 61.232060590642504,
51366
  "activation_energy_ref": 55.51314505119808,
51367
- "activation_energy_abs_error": 5.718915539444424,
51368
- "enthalpy_of_reaction_pred": 16.529728750843788,
51369
  "enthalpy_of_reaction_ref": 13.448223507642979,
51370
- "enthalpy_of_reaction_abs_error": 3.0815052432008088
51371
  },
51372
  "005602": {
51373
  "activation_energy_pred": 75.19450176981627,
@@ -51954,12 +51955,12 @@
51954
  "enthalpy_of_reaction_abs_error": 38.78461634431733
51955
  },
51956
  "007152": {
51957
- "activation_energy_pred": 123.22980343952077,
51958
  "activation_energy_ref": 117.32068021516898,
51959
- "activation_energy_abs_error": 5.909123224351788,
51960
- "enthalpy_of_reaction_pred": 88.86418208558462,
51961
  "enthalpy_of_reaction_ref": 64.58093805747922,
51962
- "enthalpy_of_reaction_abs_error": 24.2832440281054
51963
  },
51964
  "008926": {
51965
  "activation_energy_pred": 120.18959447304951,
@@ -52093,17 +52094,17 @@
52093
  "activation_energy_pred": 86.61217544376268,
52094
  "activation_energy_ref": 65.1131745056191,
52095
  "activation_energy_abs_error": 21.49900093814358,
52096
- "enthalpy_of_reaction_pred": 19.164576521754498,
52097
  "enthalpy_of_reaction_ref": 21.58099285600474,
52098
- "enthalpy_of_reaction_abs_error": 2.4164163342502434
52099
  },
52100
  "000383": {
52101
  "activation_energy_pred": 106.20463322746218,
52102
  "activation_energy_ref": 99.44372837254195,
52103
  "activation_energy_abs_error": 6.760904854920227,
52104
- "enthalpy_of_reaction_pred": 106.00195262971101,
52105
  "enthalpy_of_reaction_ref": 84.1854161398951,
52106
- "enthalpy_of_reaction_abs_error": 21.816536489815917
52107
  },
52108
  "001251": {
52109
  "activation_energy_pred": 123.5788644689892,
@@ -53141,17 +53142,17 @@
53141
  "activation_energy_pred": 131.33702734997496,
53142
  "activation_energy_ref": 94.24899586199899,
53143
  "activation_energy_abs_error": 37.08803148797597,
53144
- "enthalpy_of_reaction_pred": 14.030001378414454,
53145
  "enthalpy_of_reaction_ref": 16.32222426100634,
53146
- "enthalpy_of_reaction_abs_error": 2.2922228825918864
53147
  },
53148
  "007994": {
53149
- "activation_energy_pred": 116.28236294953967,
53150
  "activation_energy_ref": 92.68829928489868,
53151
- "activation_energy_abs_error": 23.594063664641,
53152
- "enthalpy_of_reaction_pred": 56.1988257462217,
53153
  "enthalpy_of_reaction_ref": 66.98003049663384,
53154
- "enthalpy_of_reaction_abs_error": 10.781204750412144
53155
  },
53156
  "006846": {
53157
  "activation_energy_pred": 209.16637689073104,
@@ -53930,12 +53931,12 @@
53930
  "enthalpy_of_reaction_abs_error": 0.1556831499619875
53931
  },
53932
  "008974": {
53933
- "activation_energy_pred": 97.15156652743462,
53934
  "activation_energy_ref": 87.53300417459104,
53935
- "activation_energy_abs_error": 9.618562352843583,
53936
- "enthalpy_of_reaction_pred": 30.33452946509351,
53937
  "enthalpy_of_reaction_ref": 31.092149088159204,
53938
- "enthalpy_of_reaction_abs_error": 0.7576196230656933
53939
  },
53940
  "007100": {
53941
  "activation_energy_pred": 98.8180514423293,
@@ -54618,12 +54619,12 @@
54618
  "enthalpy_of_reaction_abs_error": 0.6382976627210155
54619
  },
54620
  "008987": {
54621
- "activation_energy_pred": 184.34926369806635,
54622
  "activation_energy_ref": 125.84004050333169,
54623
- "activation_energy_abs_error": 58.50922319473466,
54624
- "enthalpy_of_reaction_pred": 66.65939659738797,
54625
  "enthalpy_of_reaction_ref": 62.09099505099584,
54626
- "enthalpy_of_reaction_abs_error": 4.568401546392124
54627
  },
54628
  "010144": {
54629
  "activation_energy_pred": 108.97460139688337,
@@ -54890,9 +54891,9 @@
54890
  "enthalpy_of_reaction_abs_error": 0.6450991179444827
54891
  },
54892
  "004782": {
54893
- "activation_energy_pred": 132.14774974103784,
54894
  "activation_energy_ref": 115.4620942340407,
54895
- "activation_energy_abs_error": 16.685655506997136,
54896
  "enthalpy_of_reaction_pred": 66.04009477086947,
54897
  "enthalpy_of_reaction_ref": 30.14396147421212,
54898
  "enthalpy_of_reaction_abs_error": 35.896133296657354
@@ -57394,9 +57395,9 @@
57394
  "enthalpy_of_reaction_abs_error": 16.570661555742845
57395
  },
57396
  "001437": {
57397
- "activation_energy_pred": 64.02454882647726,
57398
  "activation_energy_ref": 54.31150486395927,
57399
- "activation_energy_abs_error": 9.713043962517986,
57400
  "enthalpy_of_reaction_pred": 19.232136720995186,
57401
  "enthalpy_of_reaction_ref": 18.086973420111462,
57402
  "enthalpy_of_reaction_abs_error": 1.1451633008837234
@@ -59330,12 +59331,12 @@
59330
  "enthalpy_of_reaction_abs_error": 16.585793608915992
59331
  },
59332
  "007154": {
59333
- "activation_energy_pred": 100.93493768564076,
59334
  "activation_energy_ref": 83.5915450231696,
59335
- "activation_energy_abs_error": 17.34339266247116,
59336
- "enthalpy_of_reaction_pred": 37.788671449467074,
59337
  "enthalpy_of_reaction_ref": 38.47021451391629,
59338
- "enthalpy_of_reaction_abs_error": 0.6815430644492153
59339
  },
59340
  "008920": {
59341
  "activation_energy_pred": 112.55529195736744,
@@ -59549,9 +59550,9 @@
59549
  "activation_energy_pred": 97.89472871919861,
59550
  "activation_energy_ref": 87.35346813581418,
59551
  "activation_energy_abs_error": 10.541260583384428,
59552
- "enthalpy_of_reaction_pred": 90.66578739901888,
59553
  "enthalpy_of_reaction_ref": 83.52980556056718,
59554
- "enthalpy_of_reaction_abs_error": 7.135981838451698
59555
  },
59556
  "001401": {
59557
  "activation_energy_pred": 86.10547394937021,
@@ -60293,9 +60294,9 @@
60293
  "activation_energy_pred": 115.26895996072562,
60294
  "activation_energy_ref": 92.67724570591236,
60295
  "activation_energy_abs_error": 22.59171425481327,
60296
- "enthalpy_of_reaction_pred": 5.855217268690467,
60297
  "enthalpy_of_reaction_ref": 7.498949599481421,
60298
- "enthalpy_of_reaction_abs_error": 1.6437323307909537
60299
  },
60300
  "008297": {
60301
  "activation_energy_pred": 135.7960005007626,
@@ -60437,9 +60438,9 @@
60437
  "activation_energy_pred": 75.6674231645884,
60438
  "activation_energy_ref": 69.88459428606438,
60439
  "activation_energy_abs_error": 5.782828878524015,
60440
- "enthalpy_of_reaction_pred": 57.26852890106966,
60441
  "enthalpy_of_reaction_ref": 54.887927954870975,
60442
- "enthalpy_of_reaction_abs_error": 2.3806009461986832
60443
  },
60444
  "007825": {
60445
  "activation_energy_pred": 108.68184053344885,
@@ -60538,12 +60539,12 @@
60538
  "enthalpy_of_reaction_abs_error": 0.11258058220846578
60539
  },
60540
  "009389": {
60541
- "activation_energy_pred": 119.22123161709169,
60542
  "activation_energy_ref": 114.7644744697609,
60543
- "activation_energy_abs_error": 4.456757147330791,
60544
- "enthalpy_of_reaction_pred": 74.72158037504414,
60545
  "enthalpy_of_reaction_ref": 38.6855924493284,
60546
- "enthalpy_of_reaction_abs_error": 36.035987925715744
60547
  },
60548
  "002761": {
60549
  "activation_energy_pred": 136.4153023272811,
@@ -61146,9 +61147,9 @@
61146
  "enthalpy_of_reaction_abs_error": 34.6270171055221
61147
  },
61148
  "003678": {
61149
- "activation_energy_pred": 158.93536874529673,
61150
  "activation_energy_ref": 104.03749564650934,
61151
- "activation_energy_abs_error": 54.897873098787386,
61152
  "enthalpy_of_reaction_pred": 112.4539516584482,
61153
  "enthalpy_of_reaction_ref": 79.43017003906425,
61154
  "enthalpy_of_reaction_abs_error": 33.02378161938395
@@ -62586,12 +62587,12 @@
62586
  "enthalpy_of_reaction_abs_error": 8.249262686265865
62587
  },
62588
  "009387": {
62589
- "activation_energy_pred": 89.69742454303196,
62590
  "activation_energy_ref": 81.48531174691743,
62591
- "activation_energy_abs_error": 8.212112796114525,
62592
- "enthalpy_of_reaction_pred": 32.76669663825305,
62593
  "enthalpy_of_reaction_ref": 31.2768283826299,
62594
- "enthalpy_of_reaction_abs_error": 1.4898682556231506
62595
  },
62596
  "011378": {
62597
  "activation_energy_pred": 82.22076249227393,
@@ -62602,9 +62603,9 @@
62602
  "enthalpy_of_reaction_abs_error": 36.81274580620811
62603
  },
62604
  "008067": {
62605
- "activation_energy_pred": 122.39656098204432,
62606
  "activation_energy_ref": 133.04253242435516,
62607
- "activation_energy_abs_error": 10.645971442310838,
62608
  "enthalpy_of_reaction_pred": 94.69687928786152,
62609
  "enthalpy_of_reaction_ref": 96.23227374418639,
62610
  "enthalpy_of_reaction_abs_error": 1.535394456324866
@@ -64157,9 +64158,9 @@
64157
  "activation_energy_pred": 127.89145718803047,
64158
  "activation_energy_ref": 101.73836778471014,
64159
  "activation_energy_abs_error": 26.153089403320337,
64160
- "enthalpy_of_reaction_pred": 25.830516181507846,
64161
  "enthalpy_of_reaction_ref": 28.131818219990237,
64162
- "enthalpy_of_reaction_abs_error": 2.3013020384823903
64163
  },
64164
  "004256": {
64165
  "activation_energy_pred": 109.56012312375242,
@@ -67074,9 +67075,9 @@
67074
  "enthalpy_of_reaction_abs_error": 2.2744597415439785
67075
  },
67076
  "011528": {
67077
- "activation_energy_pred": 99.49365343488171,
67078
  "activation_energy_ref": 70.86379831159138,
67079
- "activation_energy_abs_error": 28.629855123290326,
67080
  "enthalpy_of_reaction_pred": 92.42235257959692,
67081
  "enthalpy_of_reaction_ref": 61.418844891304616,
67082
  "enthalpy_of_reaction_abs_error": 31.003507688292302
@@ -70682,9 +70683,9 @@
70682
  "enthalpy_of_reaction_abs_error": 1.148004736227449
70683
  },
70684
  "010491": {
70685
- "activation_energy_pred": 91.4539897236682,
70686
  "activation_energy_ref": 59.62059777165996,
70687
- "activation_energy_abs_error": 31.833391952008242,
70688
  "enthalpy_of_reaction_pred": 78.77519233030034,
70689
  "enthalpy_of_reaction_ref": 49.292479517811444,
70690
  "enthalpy_of_reaction_abs_error": 29.4827128124889
@@ -72874,9 +72875,9 @@
72874
  "enthalpy_of_reaction_abs_error": 0.9192389999516308
72875
  },
72876
  "000880": {
72877
- "activation_energy_pred": 107.1729960834491,
72878
  "activation_energy_ref": 85.44546992692631,
72879
- "activation_energy_abs_error": 21.7275261565228,
72880
  "enthalpy_of_reaction_pred": 82.63738372098305,
72881
  "enthalpy_of_reaction_ref": 80.61043599937693,
72882
  "enthalpy_of_reaction_abs_error": 2.0269477216061205
@@ -73002,9 +73003,9 @@
73002
  "enthalpy_of_reaction_abs_error": 3.324844229966402
73003
  },
73004
  "004078": {
73005
- "activation_energy_pred": 124.88502832120867,
73006
  "activation_energy_ref": 93.44482285931008,
73007
- "activation_energy_abs_error": 31.440205461898586,
73008
  "enthalpy_of_reaction_pred": 72.2894132018846,
73009
  "enthalpy_of_reaction_ref": 36.530208491225494,
73010
  "enthalpy_of_reaction_abs_error": 35.759204710659105
@@ -73298,9 +73299,9 @@
73298
  "enthalpy_of_reaction_abs_error": 2.7166507725196425
73299
  },
73300
  "006726": {
73301
- "activation_energy_pred": 110.46092578046955,
73302
  "activation_energy_ref": 161.68335619065329,
73303
- "activation_energy_abs_error": 51.22243041018373,
73304
  "enthalpy_of_reaction_pred": 34.027820357645396,
73305
  "enthalpy_of_reaction_ref": 34.94692251519882,
73306
  "enthalpy_of_reaction_abs_error": 0.9191021575534251
@@ -73466,9 +73467,9 @@
73466
  "enthalpy_of_reaction_abs_error": 19.28866604581708
73467
  },
73468
  "003092": {
73469
- "activation_energy_pred": 87.17517710421816,
73470
  "activation_energy_ref": 82.45162879911368,
73471
- "activation_energy_abs_error": 4.723548305104487,
73472
  "enthalpy_of_reaction_pred": 76.11782449297607,
73473
  "enthalpy_of_reaction_ref": 59.53185249856324,
73474
  "enthalpy_of_reaction_abs_error": 16.58597199441283
@@ -74466,9 +74467,9 @@
74466
  "enthalpy_of_reaction_abs_error": 1.8177076874417253
74467
  },
74468
  "006980": {
74469
- "activation_energy_pred": 102.57890253415098,
74470
  "activation_energy_ref": 81.47755265526939,
74471
- "activation_energy_abs_error": 21.101349878881592,
74472
  "enthalpy_of_reaction_pred": 80.12639631537604,
74473
  "enthalpy_of_reaction_ref": 74.9314865738852,
74474
  "enthalpy_of_reaction_abs_error": 5.1949097414908465
@@ -74978,12 +74979,12 @@
74978
  "enthalpy_of_reaction_abs_error": 0.4252848224132322
74979
  },
74980
  "000012": {
74981
- "activation_energy_pred": 75.82506362954155,
74982
  "activation_energy_ref": 63.9998995718197,
74983
- "activation_energy_abs_error": 11.82516405772185,
74984
- "enthalpy_of_reaction_pred": 6.981220589601435,
74985
  "enthalpy_of_reaction_ref": 7.77501755070989,
74986
- "enthalpy_of_reaction_abs_error": 0.7937969611084554
74987
  },
74988
  "005560": {
74989
  "activation_energy_pred": 105.52903123490978,
@@ -75986,12 +75987,12 @@
75986
  "enthalpy_of_reaction_abs_error": 2.233182227035286
75987
  },
75988
  "000015": {
75989
- "activation_energy_pred": 61.11946025854559,
75990
  "activation_energy_ref": 53.378421779110795,
75991
- "activation_energy_abs_error": 7.741038479434792,
75992
- "enthalpy_of_reaction_pred": 1.035923055227613,
75993
  "enthalpy_of_reaction_ref": 1.1630064383789431,
75994
- "enthalpy_of_reaction_abs_error": 0.12708338315133005
75995
  },
75996
  "005567": {
75997
  "activation_energy_pred": 121.18047739545,
@@ -76466,9 +76467,9 @@
76466
  "enthalpy_of_reaction_abs_error": 15.573166104673874
76467
  },
76468
  "007696": {
76469
- "activation_energy_pred": 86.09421391616343,
76470
  "activation_energy_ref": 85.14910662581678,
76471
- "activation_energy_abs_error": 0.9451072903466411,
76472
  "enthalpy_of_reaction_pred": -0.06756019924068823,
76473
  "enthalpy_of_reaction_ref": 2.479075295763323,
76474
  "enthalpy_of_reaction_abs_error": 2.5466354950040113
@@ -76618,9 +76619,9 @@
76618
  "enthalpy_of_reaction_abs_error": 6.738150848570513
76619
  },
76620
  "010077": {
76621
- "activation_energy_pred": 93.21055490424624,
76622
  "activation_energy_ref": 52.47233571950346,
76623
- "activation_energy_abs_error": 40.738219184742775,
76624
  "enthalpy_of_reaction_pred": 46.706617751013255,
76625
  "enthalpy_of_reaction_ref": 41.10536935701384,
76626
  "enthalpy_of_reaction_abs_error": 5.601248393999413
@@ -78978,12 +78979,12 @@
78978
  "enthalpy_of_reaction_abs_error": 27.306274164264323
78979
  },
78980
  "003890": {
78981
- "activation_energy_pred": 139.9059126220527,
78982
  "activation_energy_ref": 114.0438880478032,
78983
- "activation_energy_abs_error": 25.862024574249517,
78984
- "enthalpy_of_reaction_pred": 38.52057360805338,
78985
  "enthalpy_of_reaction_ref": 36.8895219717233,
78986
- "enthalpy_of_reaction_abs_error": 1.6310516363300849
78987
  },
78988
  "009596": {
78989
  "activation_energy_pred": 77.13122748176102,
@@ -79421,9 +79422,9 @@
79421
  "activation_energy_pred": 92.42235257961147,
79422
  "activation_energy_ref": 83.0034707760351,
79423
  "activation_energy_abs_error": 9.418881803576369,
79424
- "enthalpy_of_reaction_pred": 84.94569052882434,
79425
  "enthalpy_of_reaction_ref": 65.5444354587089,
79426
- "enthalpy_of_reaction_abs_error": 19.40125507011544
79427
  },
79428
  "004274": {
79429
  "activation_energy_pred": 88.8754421187623,
@@ -79861,9 +79862,9 @@
79861
  "activation_energy_pred": 102.73654299910413,
79862
  "activation_energy_ref": 90.92515912279487,
79863
  "activation_energy_abs_error": 11.811383876309264,
79864
- "enthalpy_of_reaction_pred": 91.29634925874416,
79865
  "enthalpy_of_reaction_ref": 78.2035195841745,
79866
- "enthalpy_of_reaction_abs_error": 13.092829674569657
79867
  },
79868
  "002980": {
79869
  "activation_energy_pred": 69.51944503249251,
@@ -80637,9 +80638,9 @@
80637
  "activation_energy_pred": 72.17681286981679,
80638
  "activation_energy_ref": 71.0874116809864,
80639
  "activation_energy_abs_error": 1.0894011888303794,
80640
- "enthalpy_of_reaction_pred": 11.214993076195242,
80641
  "enthalpy_of_reaction_ref": 12.266476311226143,
80642
- "enthalpy_of_reaction_abs_error": 1.0514832350309007
80643
  },
80644
  "001558": {
80645
  "activation_energy_pred": 131.4383676488942,
@@ -80949,9 +80950,9 @@
80949
  "activation_energy_pred": 121.49575832532719,
80950
  "activation_energy_ref": 105.5453456993855,
80951
  "activation_energy_abs_error": 15.95041262594168,
80952
- "enthalpy_of_reaction_pred": -0.15764046492404304,
80953
  "enthalpy_of_reaction_ref": 0.34943422267679125,
80954
- "enthalpy_of_reaction_abs_error": 0.5070746876008343
80955
  },
80956
  "010243": {
80957
  "activation_energy_pred": 107.53331714612432,
@@ -81325,9 +81326,9 @@
81325
  "activation_energy_pred": 97.14030649419874,
81326
  "activation_energy_ref": 77.67193380056415,
81327
  "activation_energy_abs_error": 19.468372693634592,
81328
- "enthalpy_of_reaction_pred": 77.09744738214067,
81329
  "enthalpy_of_reaction_ref": 65.0477253953868,
81330
- "enthalpy_of_reaction_abs_error": 12.049721986753866
81331
  },
81332
  "000217": {
81333
  "activation_energy_pred": 88.39126069081249,
@@ -82986,9 +82987,9 @@
82986
  "enthalpy_of_reaction_abs_error": 3.7523574957740493
82987
  },
82988
  "009703": {
82989
- "activation_energy_pred": 99.6175138001854,
82990
  "activation_energy_ref": 72.02774419434718,
82991
- "activation_energy_abs_error": 27.589769605838228,
82992
  "enthalpy_of_reaction_pred": 85.90279335161904,
82993
  "enthalpy_of_reaction_ref": 65.77839689821121,
82994
  "enthalpy_of_reaction_abs_error": 20.124396453407826
@@ -83213,9 +83214,9 @@
83213
  "activation_energy_pred": 89.41592371280422,
83214
  "activation_energy_ref": 89.99333526109695,
83215
  "activation_energy_abs_error": 0.57741154829273,
83216
- "enthalpy_of_reaction_pred": 66.59183639814728,
83217
  "enthalpy_of_reaction_ref": 72.61210666038096,
83218
- "enthalpy_of_reaction_abs_error": 6.02027026223368
83219
  },
83220
  "000483": {
83221
  "activation_energy_pred": 162.91016046807636,
@@ -83402,12 +83403,12 @@
83402
  "enthalpy_of_reaction_abs_error": 4.674236870458117
83403
  },
83404
  "000013": {
83405
- "activation_energy_pred": 138.3858081388462,
83406
  "activation_energy_ref": 119.80778311390895,
83407
- "activation_energy_abs_error": 18.578025024937233,
83408
- "enthalpy_of_reaction_pred": 106.02447269612458,
83409
  "enthalpy_of_reaction_ref": 109.56630647048587,
83410
- "enthalpy_of_reaction_abs_error": 3.5418337743612938
83411
  },
83412
  "003696": {
83413
  "activation_energy_pred": 94.85451975278556,
@@ -84090,12 +84091,12 @@
84090
  "enthalpy_of_reaction_abs_error": 24.191293540992774
84091
  },
84092
  "007149": {
84093
- "activation_energy_pred": 104.1102670505934,
84094
  "activation_energy_ref": 78.58650127783767,
84095
- "activation_energy_abs_error": 25.523765772755723,
84096
- "enthalpy_of_reaction_pred": 56.9982881040487,
84097
  "enthalpy_of_reaction_ref": 56.9990148912766,
84098
- "enthalpy_of_reaction_abs_error": 0.0007267872279044241
84099
  },
84100
  "008101": {
84101
  "activation_energy_pred": 91.43146965722553,
@@ -85525,9 +85526,9 @@
85525
  "activation_energy_pred": 131.94506914328667,
85526
  "activation_energy_ref": 99.61147156346124,
85527
  "activation_energy_abs_error": 32.33359757982544,
85528
- "enthalpy_of_reaction_pred": 49.92698724879301,
85529
  "enthalpy_of_reaction_ref": 18.739410621434217,
85530
- "enthalpy_of_reaction_abs_error": 31.187576627358794
85531
  },
85532
  "002435": {
85533
  "activation_energy_pred": 91.05988856134354,
@@ -86282,12 +86283,12 @@
86282
  "enthalpy_of_reaction_abs_error": 2.438637601357186
86283
  },
86284
  "000391": {
86285
- "activation_energy_pred": 124.10808602982434,
86286
  "activation_energy_ref": 101.96085671993205,
86287
- "activation_energy_abs_error": 22.147229309892282,
86288
- "enthalpy_of_reaction_pred": 58.79989341751207,
86289
  "enthalpy_of_reaction_ref": 23.255595952650765,
86290
- "enthalpy_of_reaction_abs_error": 35.5442974648613
86291
  },
86292
  "001243": {
86293
  "activation_energy_pred": 127.9927974868915,
@@ -86978,12 +86979,12 @@
86978
  "enthalpy_of_reaction_abs_error": 2.7740442946378607
86979
  },
86980
  "005471": {
86981
- "activation_energy_pred": 109.1998020610481,
86982
  "activation_energy_ref": 77.66019862081157,
86983
- "activation_energy_abs_error": 31.539603440236533,
86984
- "enthalpy_of_reaction_pred": 16.67610918256105,
86985
  "enthalpy_of_reaction_ref": 18.201449843792943,
86986
- "enthalpy_of_reaction_abs_error": 1.525340661231894
86987
  },
86988
  "000103": {
86989
  "activation_energy_pred": 70.7580486854713,
@@ -87546,9 +87547,9 @@
87546
  "enthalpy_of_reaction_abs_error": 5.826153971429449
87547
  },
87548
  "008164": {
87549
- "activation_energy_pred": 118.59066975739552,
87550
  "activation_energy_ref": 107.00232450236217,
87551
- "activation_energy_abs_error": 11.588345255033346,
87552
  "enthalpy_of_reaction_pred": 9.931349290360231,
87553
  "enthalpy_of_reaction_ref": 7.103797046234831,
87554
  "enthalpy_of_reaction_abs_error": 2.8275522441253997
@@ -88042,9 +88043,9 @@
88042
  "enthalpy_of_reaction_abs_error": 0.3960506869480014
88043
  },
88044
  "003781": {
88045
- "activation_energy_pred": 74.28243907989236,
88046
  "activation_energy_ref": 80.18859948523459,
88047
- "activation_energy_abs_error": 5.906160405342234,
88048
  "enthalpy_of_reaction_pred": 47.95648143722792,
88049
  "enthalpy_of_reaction_ref": 54.89366960362531,
88050
  "enthalpy_of_reaction_abs_error": 6.937188166397391
@@ -88106,12 +88107,12 @@
88106
  "enthalpy_of_reaction_abs_error": 0.634322630619863
88107
  },
88108
  "008967": {
88109
- "activation_energy_pred": 98.99821197369602,
88110
  "activation_energy_ref": 120.02164191161864,
88111
- "activation_energy_abs_error": 21.02342993792263,
88112
- "enthalpy_of_reaction_pred": 112.26253109393292,
88113
  "enthalpy_of_reaction_ref": 103.04829351286753,
88114
- "enthalpy_of_reaction_abs_error": 9.21423758106539
88115
  },
88116
  "007113": {
88117
  "activation_energy_pred": 110.84376690958743,
@@ -88978,12 +88979,12 @@
88978
  "enthalpy_of_reaction_abs_error": 1.5082556817505974
88979
  },
88980
  "008969": {
88981
- "activation_energy_pred": 165.13964704348473,
88982
  "activation_energy_ref": 104.75873524302733,
88983
- "activation_energy_abs_error": 60.3809118004574,
88984
- "enthalpy_of_reaction_pred": 118.97351088648429,
88985
  "enthalpy_of_reaction_ref": 85.77074252566672,
88986
- "enthalpy_of_reaction_abs_error": 33.20276836081757
88987
  },
88988
  "011078": {
88989
  "activation_energy_pred": 104.76334897670313,
@@ -89794,12 +89795,12 @@
89794
  "enthalpy_of_reaction_abs_error": 0.5955479808617383
89795
  },
89796
  "000390": {
89797
- "activation_energy_pred": 90.64326733260532,
89798
  "activation_energy_ref": 81.07036083115963,
89799
- "activation_energy_abs_error": 9.572906501445686,
89800
- "enthalpy_of_reaction_pred": 92.5574729781365,
89801
  "enthalpy_of_reaction_ref": 71.36308743880363,
89802
- "enthalpy_of_reaction_abs_error": 21.19438553933287
89803
  },
89804
  "001242": {
89805
  "activation_energy_pred": 121.4844982920913,
@@ -90690,12 +90691,12 @@
90690
  "enthalpy_of_reaction_abs_error": 3.3192168670648243
90691
  },
90692
  "000397": {
90693
- "activation_energy_pred": 84.92317046242533,
90694
  "activation_energy_ref": 76.50996338028926,
90695
- "activation_energy_abs_error": 8.413207082136068,
90696
- "enthalpy_of_reaction_pred": 6.710979792580474,
90697
  "enthalpy_of_reaction_ref": 10.186799297691323,
90698
- "enthalpy_of_reaction_abs_error": 3.4758195051108487
90699
  },
90700
  "001245": {
90701
  "activation_energy_pred": 127.72255668987054,
@@ -90730,9 +90731,9 @@
90730
  "enthalpy_of_reaction_abs_error": 0.5762579642178025
90731
  },
90732
  "006060": {
90733
- "activation_energy_pred": 122.82444224396022,
90734
  "activation_energy_ref": 112.13032389283762,
90735
- "activation_energy_abs_error": 10.694118351122597,
90736
  "enthalpy_of_reaction_pred": 34.230500955396565,
90737
  "enthalpy_of_reaction_ref": 36.34693368841545,
90738
  "enthalpy_of_reaction_abs_error": 2.1164327330188826
@@ -91218,9 +91219,9 @@
91218
  "enthalpy_of_reaction_abs_error": 23.007586146442918
91219
  },
91220
  "008138": {
91221
- "activation_energy_pred": 115.86574172080145,
91222
  "activation_energy_ref": 83.9010068938369,
91223
- "activation_energy_abs_error": 31.96473482696456,
91224
  "enthalpy_of_reaction_pred": 85.28349152512965,
91225
  "enthalpy_of_reaction_ref": 77.63577626674669,
91226
  "enthalpy_of_reaction_abs_error": 7.647715258382959
@@ -91754,9 +91755,9 @@
91754
  "enthalpy_of_reaction_abs_error": 6.45818990614498
91755
  },
91756
  "006855": {
91757
- "activation_energy_pred": 116.11346245140885,
91758
  "activation_energy_ref": 86.0032444409153,
91759
- "activation_energy_abs_error": 30.110218010493554,
91760
  "enthalpy_of_reaction_pred": 92.91779404084082,
91761
  "enthalpy_of_reaction_ref": 59.3441541933571,
91762
  "enthalpy_of_reaction_abs_error": 33.57363984748372
@@ -92786,12 +92787,12 @@
92786
  "enthalpy_of_reaction_abs_error": 39.413755105342716
92787
  },
92788
  "008968": {
92789
- "activation_energy_pred": 112.17245082824957,
92790
  "activation_energy_ref": 79.94213466890506,
92791
- "activation_energy_abs_error": 32.23031615934451,
92792
- "enthalpy_of_reaction_pred": 93.16551477141911,
92793
  "enthalpy_of_reaction_ref": 72.42143653309904,
92794
- "enthalpy_of_reaction_abs_error": 20.74407823832007
92795
  },
92796
  "011079": {
92797
  "activation_energy_pred": 88.21110015944578,
@@ -92909,9 +92910,9 @@
92909
  "activation_energy_pred": 95.90170284119085,
92910
  "activation_energy_ref": 83.63946930051316,
92911
  "activation_energy_abs_error": 12.262233540677698,
92912
- "enthalpy_of_reaction_pred": 65.09425198132521,
92913
  "enthalpy_of_reaction_ref": 55.79429124810849,
92914
- "enthalpy_of_reaction_abs_error": 9.299960733216722
92915
  },
92916
  "008702": {
92917
  "activation_energy_pred": 96.67864513263339,
@@ -94706,12 +94707,12 @@
94706
  "enthalpy_of_reaction_abs_error": 31.395053891232237
94707
  },
94708
  "011083": {
94709
- "activation_energy_pred": 102.60142260059365,
94710
  "activation_energy_ref": 89.08353465932305,
94711
- "activation_energy_abs_error": 13.517887941270601,
94712
- "enthalpy_of_reaction_pred": 55.962365048821084,
94713
  "enthalpy_of_reaction_ref": 52.101388904091436,
94714
- "enthalpy_of_reaction_abs_error": 3.860976144729648
94715
  },
94716
  "006034": {
94717
  "activation_energy_pred": 125.60567044658819,
@@ -94834,9 +94835,9 @@
94834
  "enthalpy_of_reaction_abs_error": 2.790865294256946
94835
  },
94836
  "004909": {
94837
- "activation_energy_pred": 129.62550230222405,
94838
  "activation_energy_ref": 101.48797306491178,
94839
- "activation_energy_abs_error": 28.137529237312265,
94840
  "enthalpy_of_reaction_pred": 92.5011728121026,
94841
  "enthalpy_of_reaction_ref": 44.628735715610674,
94842
  "enthalpy_of_reaction_abs_error": 47.87243709649192
@@ -95002,9 +95003,9 @@
95002
  "enthalpy_of_reaction_abs_error": 0.5266726419504266
95003
  },
95004
  "008196": {
95005
- "activation_energy_pred": 99.71885409907554,
95006
  "activation_energy_ref": 93.69654538913164,
95007
- "activation_energy_abs_error": 6.0223087099439,
95008
  "enthalpy_of_reaction_pred": 10.584431216469966,
95009
  "enthalpy_of_reaction_ref": 10.347465813538292,
95010
  "enthalpy_of_reaction_abs_error": 0.23696540293167345
@@ -95466,9 +95467,9 @@
95466
  "enthalpy_of_reaction_abs_error": 2.0577788250520825
95467
  },
95468
  "005470": {
95469
- "activation_energy_pred": 73.62935715378262,
95470
  "activation_energy_ref": 64.37480572087225,
95471
- "activation_energy_abs_error": 9.254551432910375,
95472
  "enthalpy_of_reaction_pred": 44.691071806591935,
95473
  "enthalpy_of_reaction_ref": 39.06598020720412,
95474
  "enthalpy_of_reaction_abs_error": 5.625091599387815
@@ -95690,8 +95691,9 @@
95690
  "enthalpy_of_reaction_abs_error": 1.640739462833153
95691
  }
95692
  },
95693
- "mae_activation_energy": 17.111934149417806,
95694
- "rmse_activation_energy": 20.839241436386576,
95695
- "mae_enthalpy_of_reaction": 9.68734992302825,
95696
- "rmse_enthalpy_of_reaction": 15.726662800263831
 
95697
  }
 
1
  {
2
+ "failed": false,
3
+ "score": 0.27994558442718576,
4
  "reaction_results": {
5
  "005639": {
6
  "activation_energy_pred": 79.1692934925959,
 
467
  "enthalpy_of_reaction_abs_error": 28.81233874731697
468
  },
469
  "007151": {
470
+ "activation_energy_pred": 90.86846799677005,
471
  "activation_energy_ref": 72.72882153571118,
472
+ "activation_energy_abs_error": 18.139646461058874,
473
+ "enthalpy_of_reaction_pred": 16.259487953822827,
474
  "enthalpy_of_reaction_ref": 14.327042963763233,
475
+ "enthalpy_of_reaction_abs_error": 1.9324449900595937
476
  },
477
  "008925": {
478
  "activation_energy_pred": 106.0695128289517,
 
1227
  "enthalpy_of_reaction_abs_error": 4.779895309446147
1228
  },
1229
  "000387": {
1230
+ "activation_energy_pred": 71.02828948246315,
1231
  "activation_energy_ref": 69.2950979770103,
1232
+ "activation_energy_abs_error": 1.7331915054528508,
1233
+ "enthalpy_of_reaction_pred": 6.553339327627327,
1234
  "enthalpy_of_reaction_ref": 8.034812613012036,
1235
+ "enthalpy_of_reaction_abs_error": 1.481473285384709
1236
  },
1237
  "000989": {
1238
  "activation_energy_pred": 107.01535561849596,
 
2011
  "enthalpy_of_reaction_abs_error": 0.2853762037411798
2012
  },
2013
  "011495": {
2014
+ "activation_energy_pred": 90.91350812962628,
2015
  "activation_energy_ref": 77.09645806072513,
2016
+ "activation_energy_abs_error": 13.817050068901153,
2017
  "enthalpy_of_reaction_pred": -14.593003038899042,
2018
  "enthalpy_of_reaction_ref": -14.433868039166555,
2019
  "enthalpy_of_reaction_abs_error": 0.1591349997324869
 
2195
  "enthalpy_of_reaction_abs_error": 2.067689630697714
2196
  },
2197
  "007160": {
2198
+ "activation_energy_pred": 107.15047601703554,
2199
  "activation_energy_ref": 103.81307021711837,
2200
+ "activation_energy_abs_error": 3.3374057999171782,
2201
+ "enthalpy_of_reaction_pred": 42.83316632712376,
2202
  "enthalpy_of_reaction_ref": 40.63816064648563,
2203
+ "enthalpy_of_reaction_abs_error": 2.1950056806381326
2204
  },
2205
  "002620": {
2206
  "activation_energy_pred": 107.31937651516637,
 
2347
  "enthalpy_of_reaction_abs_error": 12.289908685546834
2348
  },
2349
  "007158": {
2350
+ "activation_energy_pred": 78.4373913340387,
2351
  "activation_energy_ref": 71.96134447003715,
2352
+ "activation_energy_abs_error": 6.476046864001546,
2353
+ "enthalpy_of_reaction_pred": -16.41712841874687,
2354
  "enthalpy_of_reaction_ref": -17.560834857838927,
2355
+ "enthalpy_of_reaction_abs_error": 1.1437064390920568
2356
  },
2357
  "000973": {
2358
  "activation_energy_pred": 95.631462044199,
 
2419
  "enthalpy_of_reaction_abs_error": 0.9085068976564799
2420
  },
2421
  "000389": {
2422
+ "activation_energy_pred": 119.73919314469094,
2423
  "activation_energy_ref": 113.89191818539985,
2424
+ "activation_energy_abs_error": 5.847274959291099,
2425
+ "enthalpy_of_reaction_pred": 25.920596447162097,
2426
  "enthalpy_of_reaction_ref": 28.181982204056112,
2427
+ "enthalpy_of_reaction_abs_error": 2.2613857568940148
2428
  },
2429
  "000987": {
2430
  "activation_energy_pred": 124.0630458969681,
 
3595
  "enthalpy_of_reaction_abs_error": 33.49126832568436
3596
  },
3597
  "008978": {
3598
+ "activation_energy_pred": 132.93595206568716,
3599
  "activation_energy_ref": 116.13793546703528,
3600
+ "activation_energy_abs_error": 16.798016598651884,
3601
+ "enthalpy_of_reaction_pred": 107.48827701329719,
3602
  "enthalpy_of_reaction_ref": 94.42847435813746,
3603
+ "enthalpy_of_reaction_abs_error": 13.059802655159729
3604
  },
3605
  "009096": {
3606
  "activation_energy_pred": 132.75579153432045,
 
4046
  "activation_energy_pred": 114.13169660660787,
4047
  "activation_energy_ref": 107.62637066602474,
4048
  "activation_energy_abs_error": 6.505325940583134,
4049
+ "enthalpy_of_reaction_pred": 99.92153469682671,
4050
  "enthalpy_of_reaction_ref": 55.119971537264064,
4051
+ "enthalpy_of_reaction_abs_error": 44.80156315956265
4052
  },
4053
  "000775": {
4054
  "activation_energy_pred": 68.2358012466284,
 
4707
  "enthalpy_of_reaction_abs_error": 2.628340752184158
4708
  },
4709
  "008982": {
4710
+ "activation_energy_pred": 144.55630633738474,
4711
  "activation_energy_ref": 124.78934558105539,
4712
+ "activation_energy_abs_error": 19.766960756329354,
4713
+ "enthalpy_of_reaction_pred": 64.83527121754014,
4714
  "enthalpy_of_reaction_ref": 64.66791105561424,
4715
+ "enthalpy_of_reaction_abs_error": 0.16736016192589886
4716
  },
4717
  "009850": {
4718
  "activation_energy_pred": 101.25021861548885,
 
4819
  "enthalpy_of_reaction_abs_error": 1.1797060307580978
4820
  },
4821
  "005467": {
4822
+ "activation_energy_pred": 65.17307221380179,
4823
  "activation_energy_ref": 59.006781267089536,
4824
+ "activation_energy_abs_error": 6.166290946712252,
4825
+ "enthalpy_of_reaction_pred": 58.36075212236028,
4826
  "enthalpy_of_reaction_ref": 55.12843607499963,
4827
+ "enthalpy_of_reaction_abs_error": 3.232316047360655
4828
  },
4829
  "000929": {
4830
  "activation_energy_pred": 96.74620533187408,
 
5419
  "enthalpy_of_reaction_abs_error": 1.2070632240502164
5420
  },
5421
  "008971": {
5422
+ "activation_energy_pred": 127.0807347969967,
5423
  "activation_energy_ref": 108.9335840473068,
5424
+ "activation_energy_abs_error": 18.1471507496899,
5425
+ "enthalpy_of_reaction_pred": 119.78423327754717,
5426
  "enthalpy_of_reaction_ref": 107.6794046900468,
5427
+ "enthalpy_of_reaction_abs_error": 12.104828587500378
5428
  },
5429
  "007105": {
5430
  "activation_energy_pred": 101.99338080728194,
 
5934
  "activation_energy_pred": 102.61268263380043,
5935
  "activation_energy_ref": 91.49857587867882,
5936
  "activation_energy_abs_error": 11.114106755121611,
5937
+ "enthalpy_of_reaction_pred": 36.53880776328151,
5938
  "enthalpy_of_reaction_ref": 39.27654947488918,
5939
+ "enthalpy_of_reaction_abs_error": 2.7377417116076685
5940
  },
5941
  "004579": {
5942
  "activation_energy_pred": 69.76716576309991,
 
6107
  "enthalpy_of_reaction_abs_error": 10.215154235134833
6108
  },
6109
  "000388": {
6110
+ "activation_energy_pred": 92.82771377512836,
6111
  "activation_energy_ref": 62.747732323536184,
6112
+ "activation_energy_abs_error": 30.079981451592175,
6113
+ "enthalpy_of_reaction_pred": 32.06857457928709,
6114
  "enthalpy_of_reaction_ref": 35.98626993308426,
6115
+ "enthalpy_of_reaction_abs_error": 3.9176953537971713
6116
  },
6117
  "004728": {
6118
  "activation_energy_pred": 110.65234634501394,
 
7883
  "enthalpy_of_reaction_abs_error": 44.85969414972351
7884
  },
7885
  "007157": {
7886
+ "activation_energy_pred": 83.39180594598292,
7887
  "activation_energy_ref": 64.10931720252847,
7888
+ "activation_energy_abs_error": 19.28248874345445,
7889
+ "enthalpy_of_reaction_pred": 30.829970926308306,
7890
  "enthalpy_of_reaction_ref": -6.505041960743256,
7891
+ "enthalpy_of_reaction_abs_error": 37.33501288705156
7892
  },
7893
  "008923": {
7894
  "activation_energy_pred": 107.98371847448288,
 
8275
  "enthalpy_of_reaction_abs_error": 32.89572730296641
8276
  },
8277
  "000386": {
8278
+ "activation_energy_pred": 128.04909765295452,
8279
  "activation_energy_ref": 83.56905269992421,
8280
+ "activation_energy_abs_error": 44.4800449530303,
8281
+ "enthalpy_of_reaction_pred": 75.19450176981627,
8282
  "enthalpy_of_reaction_ref": 39.71861049317522,
8283
+ "enthalpy_of_reaction_abs_error": 35.47589127664105
8284
  },
8285
  "004726": {
8286
  "activation_energy_pred": 70.19504702501581,
 
9139
  "enthalpy_of_reaction_abs_error": 1.1244276552752126
9140
  },
9141
  "008984": {
9142
+ "activation_energy_pred": 124.26572649471927,
9143
  "activation_energy_ref": 106.4160048343474,
9144
+ "activation_energy_abs_error": 17.84972166037187,
9145
+ "enthalpy_of_reaction_pred": 31.978494313632837,
9146
  "enthalpy_of_reaction_ref": 29.507515598263126,
9147
+ "enthalpy_of_reaction_abs_error": 2.4709787153697107
9148
  },
9149
  "010147": {
9150
  "activation_energy_pred": 105.93439243044122,
 
9403
  "enthalpy_of_reaction_abs_error": 3.6361496362951584
9404
  },
9405
  "002644": {
9406
+ "activation_energy_pred": 122.63302167941583,
9407
  "activation_energy_ref": 111.24908118342864,
9408
+ "activation_energy_abs_error": 11.38394049598719,
9409
  "enthalpy_of_reaction_pred": -1.6214447820966598,
9410
  "enthalpy_of_reaction_ref": 1.089504624804249,
9411
  "enthalpy_of_reaction_abs_error": 2.710949406900909
 
9499
  "enthalpy_of_reaction_abs_error": 22.61435722929309
9500
  },
9501
  "008970": {
9502
+ "activation_energy_pred": 157.25762379716616,
9503
  "activation_energy_ref": 139.1129360505729,
9504
+ "activation_energy_abs_error": 18.144687746593263,
9505
+ "enthalpy_of_reaction_pred": 76.72586628625868,
9506
  "enthalpy_of_reaction_ref": 82.95275608968223,
9507
+ "enthalpy_of_reaction_abs_error": 6.226889803423546
9508
  },
9509
  "011061": {
9510
  "activation_energy_pred": 91.92691111841123,
 
9843
  "enthalpy_of_reaction_abs_error": 7.078690884518437
9844
  },
9845
  "008977": {
9846
+ "activation_energy_pred": 121.96867972009932,
9847
  "activation_energy_ref": 112.2098772819445,
9848
+ "activation_energy_abs_error": 9.758802438154817,
9849
+ "enthalpy_of_reaction_pred": -10.854672013490926,
9850
  "enthalpy_of_reaction_ref": -10.8495583391923,
9851
+ "enthalpy_of_reaction_abs_error": 0.005113674298627302
9852
  },
9853
  "007103": {
9854
  "activation_energy_pred": 120.34723493797355,
 
12027
  "enthalpy_of_reaction_abs_error": 12.369614637835184
12028
  },
12029
  "008979": {
12030
+ "activation_energy_pred": 182.86293931445107,
12031
  "activation_energy_ref": 179.00661383671104,
12032
+ "activation_energy_abs_error": 3.856325477740029,
12033
+ "enthalpy_of_reaction_pred": 76.29798502431368,
12034
  "enthalpy_of_reaction_ref": 84.69477309141075,
12035
+ "enthalpy_of_reaction_abs_error": 8.396788067097077
12036
  },
12037
  "008377": {
12038
  "activation_energy_pred": 130.1434638298524,
 
16270
  "activation_energy_pred": 116.11346245140885,
16271
  "activation_energy_ref": 124.35263703015517,
16272
  "activation_energy_abs_error": 8.239174578746315,
16273
+ "enthalpy_of_reaction_pred": 19.862698580720462,
16274
  "enthalpy_of_reaction_ref": 16.12774847721448,
16275
+ "enthalpy_of_reaction_abs_error": 3.7349501035059802
16276
  },
16277
  "009983": {
16278
  "activation_energy_pred": 148.29463736276375,
 
16923
  "enthalpy_of_reaction_abs_error": 0.8627888479095418
16924
  },
16925
  "002561": {
16926
+ "activation_energy_pred": 84.30386863590684,
16927
  "activation_energy_ref": 72.08368879550835,
16928
+ "activation_energy_abs_error": 12.220179840398487,
16929
  "enthalpy_of_reaction_pred": -4.132432187703671,
16930
  "enthalpy_of_reaction_ref": -2.968024071189575,
16931
  "enthalpy_of_reaction_abs_error": 1.164408116514096
 
16942
  "activation_energy_pred": 64.51999028766295,
16943
  "activation_energy_ref": 56.253128857089905,
16944
  "activation_energy_abs_error": 8.266861430573044,
16945
+ "enthalpy_of_reaction_pred": 33.757579560624436,
16946
  "enthalpy_of_reaction_ref": 35.40817440400133,
16947
+ "enthalpy_of_reaction_abs_error": 1.6505948433768936
16948
  },
16949
  "008867": {
16950
  "activation_energy_pred": 74.72158037504414,
 
17795
  "enthalpy_of_reaction_abs_error": 27.50015711368178
17796
  },
17797
  "000800": {
17798
+ "activation_energy_pred": 137.0796442865976,
17799
  "activation_energy_ref": 129.24807470373344,
17800
+ "activation_energy_abs_error": 7.8315695828641765,
17801
  "enthalpy_of_reaction_pred": 117.71238716709195,
17802
  "enthalpy_of_reaction_ref": 73.11397340812255,
17803
  "enthalpy_of_reaction_abs_error": 44.5984137589694
 
18787
  "enthalpy_of_reaction_abs_error": 2.3106986006023362
18788
  },
18789
  "002161": {
18790
+ "activation_energy_pred": 86.27437444750103,
18791
  "activation_energy_ref": 86.9852290864219,
18792
+ "activation_energy_abs_error": 0.7108546389208641,
18793
  "enthalpy_of_reaction_pred": 10.944752279174281,
18794
  "enthalpy_of_reaction_ref": 11.332780965341954,
18795
  "enthalpy_of_reaction_abs_error": 0.3880286861676723
 
22078
  "activation_energy_pred": 116.62016394580132,
22079
  "activation_energy_ref": 105.11141048930585,
22080
  "activation_energy_abs_error": 11.50875345649547,
22081
+ "enthalpy_of_reaction_pred": 113.39979444802157,
22082
  "enthalpy_of_reaction_ref": 99.98865255981218,
22083
+ "enthalpy_of_reaction_abs_error": 13.411141888209386
22084
  },
22085
  "004809": {
22086
  "activation_energy_pred": 85.48617212285171,
 
22115
  "enthalpy_of_reaction_abs_error": 1.0086512732377741
22116
  },
22117
  "004207": {
22118
+ "activation_energy_pred": 66.46797603281448,
22119
  "activation_energy_ref": 78.07701989117777,
22120
+ "activation_energy_abs_error": 11.609043858363293,
22121
  "enthalpy_of_reaction_pred": -19.70505811579642,
22122
  "enthalpy_of_reaction_ref": -15.27825140816276,
22123
  "enthalpy_of_reaction_abs_error": 4.426806707633659
 
22355
  "enthalpy_of_reaction_abs_error": 8.616773630928947
22356
  },
22357
  "009385": {
22358
+ "activation_energy_pred": 59.002574015263235,
22359
  "activation_energy_ref": 43.026892716326984,
22360
+ "activation_energy_abs_error": 15.975681298936252,
22361
+ "enthalpy_of_reaction_pred": 21.664303894154727,
22362
  "enthalpy_of_reaction_ref": 21.571796767762862,
22363
+ "enthalpy_of_reaction_abs_error": 0.09250712639186531
22364
  },
22365
  "008257": {
22366
  "activation_energy_pred": 130.54882502535474,
 
24286
  "activation_energy_pred": 158.1584264538542,
24287
  "activation_energy_ref": 157.97685866607935,
24288
  "activation_energy_abs_error": 0.1815677877748385,
24289
+ "enthalpy_of_reaction_pred": 126.1574120738369,
24290
  "enthalpy_of_reaction_ref": 98.29673729310161,
24291
+ "enthalpy_of_reaction_abs_error": 27.86067478073528
24292
  },
24293
  "007668": {
24294
  "activation_energy_pred": 86.20681424826034,
 
26470
  "activation_energy_pred": 89.69742454303196,
26471
  "activation_energy_ref": 73.38510894676438,
26472
  "activation_energy_abs_error": 16.31231559626758,
26473
+ "enthalpy_of_reaction_pred": 75.84758369595511,
26474
  "enthalpy_of_reaction_ref": 59.05671031156089,
26475
+ "enthalpy_of_reaction_abs_error": 16.790873384394217
26476
  },
26477
  "010622": {
26478
  "activation_energy_pred": 122.14884025143692,
 
26691
  "enthalpy_of_reaction_abs_error": 36.07228373142425
26692
  },
26693
  "000212": {
26694
+ "activation_energy_pred": 103.1193841281929,
26695
  "activation_energy_ref": 73.69772091484629,
26696
+ "activation_energy_abs_error": 29.42166321334662,
26697
  "enthalpy_of_reaction_pred": 87.61431839936995,
26698
  "enthalpy_of_reaction_ref": 63.020752210344654,
26699
  "enthalpy_of_reaction_abs_error": 24.593566189025296
 
26787
  "enthalpy_of_reaction_abs_error": 0.5433700176072307
26788
  },
26789
  "000020": {
26790
+ "activation_energy_pred": 146.06515078738448,
26791
  "activation_energy_ref": 107.17234028156963,
26792
+ "activation_energy_abs_error": 38.89281050581485,
26793
+ "enthalpy_of_reaction_pred": 81.16231937060365,
26794
  "enthalpy_of_reaction_ref": 81.75574278071872,
26795
+ "enthalpy_of_reaction_abs_error": 0.593423410115065
26796
  },
26797
  "005552": {
26798
  "activation_energy_pred": 69.96984636085108,
 
28774
  "activation_energy_pred": 103.13064416139969,
28775
  "activation_energy_ref": 63.69161710521439,
28776
  "activation_energy_abs_error": 39.439027056185296,
28777
+ "enthalpy_of_reaction_pred": 89.43844377921778,
28778
  "enthalpy_of_reaction_ref": 56.1623439899995,
28779
+ "enthalpy_of_reaction_abs_error": 33.27609978921828
28780
  },
28781
  "009558": {
28782
  "activation_energy_pred": 90.06900563894305,
 
28931
  "enthalpy_of_reaction_abs_error": 0.2684211828163825
28932
  },
28933
  "007409": {
28934
+ "activation_energy_pred": 118.56814969095285,
28935
  "activation_energy_ref": 101.62057560111862,
28936
+ "activation_energy_abs_error": 16.947574089834234,
28937
  "enthalpy_of_reaction_pred": 76.83846661832649,
28938
  "enthalpy_of_reaction_ref": 72.86875005648471,
28939
  "enthalpy_of_reaction_abs_error": 3.9697165618417785
 
29299
  "enthalpy_of_reaction_abs_error": 2.5906406810099725
29300
  },
29301
  "001356": {
29302
+ "activation_energy_pred": 98.01858908450231,
29303
  "activation_energy_ref": 89.93283048606827,
29304
+ "activation_energy_abs_error": 8.08575859843404,
29305
  "enthalpy_of_reaction_pred": 94.57301892252872,
29306
  "enthalpy_of_reaction_ref": 66.64952685355092,
29307
  "enthalpy_of_reaction_abs_error": 27.923492068977794
 
30859
  "enthalpy_of_reaction_abs_error": 0.17105388321215287
30860
  },
30861
  "000019": {
30862
+ "activation_energy_pred": 140.39009405003162,
30863
  "activation_energy_ref": 127.19928420733777,
30864
+ "activation_energy_abs_error": 13.190809842693852,
30865
+ "enthalpy_of_reaction_pred": 129.06250064176857,
30866
  "enthalpy_of_reaction_ref": 121.18603891096427,
30867
+ "enthalpy_of_reaction_abs_error": 7.876461730804294
30868
  },
30869
  "008274": {
30870
  "activation_energy_pred": 113.0732534849667,
 
31619
  "enthalpy_of_reaction_abs_error": 16.047939730837243
31620
  },
31621
  "009390": {
31622
+ "activation_energy_pred": 115.73062132229097,
31623
  "activation_energy_ref": 76.27604028163478,
31624
+ "activation_energy_abs_error": 39.454581040656194,
31625
+ "enthalpy_of_reaction_pred": 21.41658316354733,
31626
  "enthalpy_of_reaction_ref": 20.952898691612063,
31627
+ "enthalpy_of_reaction_abs_error": 0.46368447193526663
31628
  },
31629
  "008242": {
31630
  "activation_energy_pred": 82.28832269151462,
 
33390
  "activation_energy_pred": 98.41269024679787,
33391
  "activation_energy_ref": 85.81131483952049,
33392
  "activation_energy_abs_error": 12.601375407277374,
33393
+ "enthalpy_of_reaction_pred": 13.827320780663285,
33394
  "enthalpy_of_reaction_ref": 13.516112625657115,
33395
+ "enthalpy_of_reaction_abs_error": 0.3112081550061703
33396
  },
33397
  "002941": {
33398
  "activation_energy_pred": 113.20837388347718,
 
33651
  "enthalpy_of_reaction_abs_error": 7.694736589211971
33652
  },
33653
  "003063": {
33654
+ "activation_energy_pred": 67.1323179921601,
33655
  "activation_energy_ref": 55.428306714689825,
33656
+ "activation_energy_abs_error": 11.704011277470272,
33657
  "enthalpy_of_reaction_pred": 13.376919452304719,
33658
  "enthalpy_of_reaction_ref": 6.415297190571437,
33659
  "enthalpy_of_reaction_abs_error": 6.961622261733282
 
33995
  "enthalpy_of_reaction_abs_error": 22.039842973230407
33996
  },
33997
  "011552": {
33998
+ "activation_energy_pred": 81.9955618280801,
33999
  "activation_energy_ref": 67.19685603355174,
34000
+ "activation_energy_abs_error": 14.79870579452836,
34001
  "enthalpy_of_reaction_pred": -12.791397725435672,
34002
  "enthalpy_of_reaction_ref": -11.745556054811459,
34003
  "enthalpy_of_reaction_abs_error": 1.0458416706242133
 
34251
  "enthalpy_of_reaction_abs_error": 3.755503626074642
34252
  },
34253
  "003894": {
34254
+ "activation_energy_pred": 134.73755737909232,
34255
  "activation_energy_ref": 108.02923744398868,
34256
+ "activation_energy_abs_error": 26.708319935103646,
34257
+ "enthalpy_of_reaction_pred": 98.69419107702561,
34258
  "enthalpy_of_reaction_ref": 53.85212081982172,
34259
+ "enthalpy_of_reaction_abs_error": 44.842070257203886
34260
  },
34261
  "007408": {
34262
  "activation_energy_pred": 101.07005808415124,
 
36299
  "enthalpy_of_reaction_abs_error": 2.012249296036316
36300
  },
36301
  "010361": {
36302
+ "activation_energy_pred": 121.8560793880024,
36303
  "activation_energy_ref": 121.39634399715578,
36304
+ "activation_energy_abs_error": 0.4597353908466175,
36305
  "enthalpy_of_reaction_pred": 28.690564616583288,
36306
  "enthalpy_of_reaction_ref": 25.406192013644613,
36307
  "enthalpy_of_reaction_abs_error": 3.2843726029386744
36308
  },
36309
  "006204": {
36310
+ "activation_energy_pred": 98.01858908450231,
36311
  "activation_energy_ref": 96.79838992963778,
36312
+ "activation_energy_abs_error": 1.220199154864531,
36313
  "enthalpy_of_reaction_pred": 21.67556392736151,
36314
  "enthalpy_of_reaction_ref": 24.458321166515816,
36315
  "enthalpy_of_reaction_abs_error": 2.782757239154307
 
36459
  "enthalpy_of_reaction_abs_error": 0.6625555405043997
36460
  },
36461
  "007746": {
36462
+ "activation_energy_pred": 101.43037914682645,
36463
  "activation_energy_ref": 83.09643843476078,
36464
+ "activation_energy_abs_error": 18.33394071206567,
36465
  "enthalpy_of_reaction_pred": 98.8180514423293,
36466
  "enthalpy_of_reaction_ref": 62.14294762525242,
36467
  "enthalpy_of_reaction_abs_error": 36.67510381707689
 
37038
  "activation_energy_pred": 100.46201629083953,
37039
  "activation_energy_ref": 73.84888292153482,
37040
  "activation_energy_abs_error": 26.613133369304705,
37041
+ "enthalpy_of_reaction_pred": 86.70225570941693,
37042
  "enthalpy_of_reaction_ref": 69.96045591167058,
37043
+ "enthalpy_of_reaction_abs_error": 16.741799797746353
37044
  },
37045
  "005224": {
37046
  "activation_energy_pred": 125.36920974921668,
 
37483
  "enthalpy_of_reaction_abs_error": 37.208263026434
37484
  },
37485
  "002834": {
37486
+ "activation_energy_pred": 84.33764873554173,
37487
  "activation_energy_ref": 59.58156455027347,
37488
+ "activation_energy_abs_error": 24.756084185268264,
37489
  "enthalpy_of_reaction_pred": 57.83153056151059,
37490
  "enthalpy_of_reaction_ref": 49.73302102192247,
37491
  "enthalpy_of_reaction_abs_error": 8.098509539588122
 
37907
  "enthalpy_of_reaction_abs_error": 15.196818609896582
37908
  },
37909
  "004562": {
37910
+ "activation_energy_pred": 149.60080121501232,
37911
  "activation_energy_ref": 91.87537710627657,
37912
+ "activation_energy_abs_error": 57.72542410873575,
37913
+ "enthalpy_of_reaction_pred": 42.574185563309584,
37914
  "enthalpy_of_reaction_ref": 8.195932441652985,
37915
+ "enthalpy_of_reaction_abs_error": 34.3782531216566
37916
  },
37917
  "001010": {
37918
  "activation_energy_pred": 102.19606140506221,
 
40990
  "activation_energy_pred": 188.9883973801625,
40991
  "activation_energy_ref": 144.52885120993597,
40992
  "activation_energy_abs_error": 44.45954617022653,
40993
+ "enthalpy_of_reaction_pred": 145.59222939261235,
40994
  "enthalpy_of_reaction_ref": 121.09403441648465,
40995
+ "enthalpy_of_reaction_abs_error": 24.498194976127706
40996
  },
40997
  "007188": {
40998
  "activation_energy_pred": 125.54937028055429,
 
41187
  "enthalpy_of_reaction_abs_error": 2.4682006167713553
41188
  },
41189
  "000395": {
41190
+ "activation_energy_pred": 127.4410558596719,
41191
  "activation_energy_ref": 108.32387308604666,
41192
+ "activation_energy_abs_error": 19.117182773625245,
41193
+ "enthalpy_of_reaction_pred": 27.0240797016304,
41194
  "enthalpy_of_reaction_ref": 28.944517319032457,
41195
+ "enthalpy_of_reaction_abs_error": 1.920437617402058
41196
  },
41197
  "004735": {
41198
  "activation_energy_pred": 100.86737748637097,
 
41862
  "activation_energy_pred": 141.71877796872286,
41863
  "activation_energy_ref": 123.18183711273014,
41864
  "activation_energy_abs_error": 18.536940855992725,
41865
+ "enthalpy_of_reaction_pred": 81.61272069896222,
41866
  "enthalpy_of_reaction_ref": 89.03934437697171,
41867
+ "enthalpy_of_reaction_abs_error": 7.426623678009491
41868
  },
41869
  "008557": {
41870
  "activation_energy_pred": 109.89792412001407,
 
43211
  "enthalpy_of_reaction_abs_error": 8.961521611607168
43212
  },
43213
  "009886": {
43214
+ "activation_energy_pred": 125.21156928426353,
43215
  "activation_energy_ref": 101.60058252251474,
43216
+ "activation_energy_abs_error": 23.61098676174879,
43217
+ "enthalpy_of_reaction_pred": 6.2830985306354705,
43218
  "enthalpy_of_reaction_ref": 2.308247895882232,
43219
+ "enthalpy_of_reaction_abs_error": 3.9748506347532384
43220
  },
43221
  "008954": {
43222
  "activation_energy_pred": 104.69578877746244,
 
45035
  "enthalpy_of_reaction_abs_error": 19.065139974060003
45036
  },
45037
  "000394": {
45038
+ "activation_energy_pred": 105.66415163342026,
45039
  "activation_energy_ref": 88.08154093375197,
45040
+ "activation_energy_abs_error": 17.582610699668294,
45041
+ "enthalpy_of_reaction_pred": 13.849840847076848,
45042
  "enthalpy_of_reaction_ref": 15.09988692952902,
45043
+ "enthalpy_of_reaction_abs_error": 1.2500460824521724
45044
  },
45045
  "003511": {
45046
  "activation_energy_pred": 71.9853923052433,
 
45678
  "activation_energy_pred": 104.4705881132686,
45679
  "activation_energy_ref": 88.24308050354011,
45680
  "activation_energy_abs_error": 16.22750760972849,
45681
+ "enthalpy_of_reaction_pred": 10.359230552305235,
45682
  "enthalpy_of_reaction_ref": 9.951259295397904,
45683
+ "enthalpy_of_reaction_abs_error": 0.4079712569073308
45684
  },
45685
  "007384": {
45686
  "activation_energy_pred": 93.09795457214932,
 
45731
  "enthalpy_of_reaction_abs_error": 5.799657898343867
45732
  },
45733
  "000393": {
45734
+ "activation_energy_pred": 55.73716438462725,
45735
  "activation_energy_ref": 40.309227722289506,
45736
+ "activation_energy_abs_error": 15.427936662337743,
45737
+ "enthalpy_of_reaction_pred": -5.1570952097536065,
45738
  "enthalpy_of_reaction_ref": -5.14485441983561,
45739
+ "enthalpy_of_reaction_abs_error": 0.012240789917996153
45740
  },
45741
  "003516": {
45742
  "activation_energy_pred": 94.32529819195042,
 
47627
  "enthalpy_of_reaction_abs_error": 1.7319018936541397
47628
  },
47629
  "000967": {
47630
+ "activation_energy_pred": 93.24433500389569,
47631
  "activation_energy_ref": 68.79236551720533,
47632
+ "activation_energy_abs_error": 24.45196948669036,
47633
  "enthalpy_of_reaction_pred": 90.2266461038671,
47634
  "enthalpy_of_reaction_ref": 56.61349906344549,
47635
  "enthalpy_of_reaction_abs_error": 33.61314704042161
 
48235
  "enthalpy_of_reaction_abs_error": 4.38300479677855
48236
  },
48237
  "000312": {
48238
+ "activation_energy_pred": 80.43041721201735,
48239
  "activation_energy_ref": 72.72060260517173,
48240
+ "activation_energy_abs_error": 7.709814606845612,
48241
  "enthalpy_of_reaction_pred": 65.161812180595,
48242
  "enthalpy_of_reaction_ref": 52.29165962152183,
48243
  "enthalpy_of_reaction_abs_error": 12.870152559073176
 
48331
  "enthalpy_of_reaction_abs_error": 3.7471798743936233
48332
  },
48333
  "006678": {
48334
+ "activation_energy_pred": 46.12109602414421,
48335
  "activation_energy_ref": 34.74581163469702,
48336
+ "activation_energy_abs_error": 11.375284389447188,
48337
  "enthalpy_of_reaction_pred": 0.1351203985104803,
48338
  "enthalpy_of_reaction_ref": 1.3107786389882676,
48339
  "enthalpy_of_reaction_abs_error": 1.1756582404777873
 
50171
  "enthalpy_of_reaction_abs_error": 45.59477611948387
50172
  },
50173
  "008981": {
50174
+ "activation_energy_pred": 118.14026842903695,
50175
  "activation_energy_ref": 81.00869008083828,
50176
+ "activation_energy_abs_error": 37.13157834819867,
50177
+ "enthalpy_of_reaction_pred": 86.54461524452199,
50178
  "enthalpy_of_reaction_ref": 57.61798877056572,
50179
+ "enthalpy_of_reaction_abs_error": 28.926626473956276
50180
  },
50181
  "002487": {
50182
  "activation_energy_pred": 98.36765011399984,
 
51363
  "enthalpy_of_reaction_abs_error": 1.3137329690216575
51364
  },
51365
  "007155": {
51366
+ "activation_energy_pred": 61.25458065705607,
51367
  "activation_energy_ref": 55.51314505119808,
51368
+ "activation_energy_abs_error": 5.741435605857987,
51369
+ "enthalpy_of_reaction_pred": 16.55224881725735,
51370
  "enthalpy_of_reaction_ref": 13.448223507642979,
51371
+ "enthalpy_of_reaction_abs_error": 3.1040253096143715
51372
  },
51373
  "005602": {
51374
  "activation_energy_pred": 75.19450176981627,
 
51955
  "enthalpy_of_reaction_abs_error": 38.78461634431733
51956
  },
51957
  "007152": {
51958
+ "activation_energy_pred": 123.25232350593433,
51959
  "activation_energy_ref": 117.32068021516898,
51960
+ "activation_energy_abs_error": 5.931643290765351,
51961
+ "enthalpy_of_reaction_pred": 88.88670215199818,
51962
  "enthalpy_of_reaction_ref": 64.58093805747922,
51963
+ "enthalpy_of_reaction_abs_error": 24.305764094518963
51964
  },
51965
  "008926": {
51966
  "activation_energy_pred": 120.18959447304951,
 
52094
  "activation_energy_pred": 86.61217544376268,
52095
  "activation_energy_ref": 65.1131745056191,
52096
  "activation_energy_abs_error": 21.49900093814358,
52097
+ "enthalpy_of_reaction_pred": 19.17583655496128,
52098
  "enthalpy_of_reaction_ref": 21.58099285600474,
52099
+ "enthalpy_of_reaction_abs_error": 2.405156301043462
52100
  },
52101
  "000383": {
52102
  "activation_energy_pred": 106.20463322746218,
52103
  "activation_energy_ref": 99.44372837254195,
52104
  "activation_energy_abs_error": 6.760904854920227,
52105
+ "enthalpy_of_reaction_pred": 106.02447269612458,
52106
  "enthalpy_of_reaction_ref": 84.1854161398951,
52107
+ "enthalpy_of_reaction_abs_error": 21.83905655622948
52108
  },
52109
  "001251": {
52110
  "activation_energy_pred": 123.5788644689892,
 
53142
  "activation_energy_pred": 131.33702734997496,
53143
  "activation_energy_ref": 94.24899586199899,
53144
  "activation_energy_abs_error": 37.08803148797597,
53145
+ "enthalpy_of_reaction_pred": 14.05252144485712,
53146
  "enthalpy_of_reaction_ref": 16.32222426100634,
53147
+ "enthalpy_of_reaction_abs_error": 2.26970281614922
53148
  },
53149
  "007994": {
53150
+ "activation_energy_pred": 116.2711029163329,
53151
  "activation_energy_ref": 92.68829928489868,
53152
+ "activation_energy_abs_error": 23.582803631434217,
53153
+ "enthalpy_of_reaction_pred": 56.21008577942848,
53154
  "enthalpy_of_reaction_ref": 66.98003049663384,
53155
+ "enthalpy_of_reaction_abs_error": 10.769944717205362
53156
  },
53157
  "006846": {
53158
  "activation_energy_pred": 209.16637689073104,
 
53931
  "enthalpy_of_reaction_abs_error": 0.1556831499619875
53932
  },
53933
  "008974": {
53934
+ "activation_energy_pred": 97.17408659384819,
53935
  "activation_energy_ref": 87.53300417459104,
53936
+ "activation_energy_abs_error": 9.641082419257145,
53937
+ "enthalpy_of_reaction_pred": 30.357049531507073,
53938
  "enthalpy_of_reaction_ref": 31.092149088159204,
53939
+ "enthalpy_of_reaction_abs_error": 0.7350995566521306
53940
  },
53941
  "007100": {
53942
  "activation_energy_pred": 98.8180514423293,
 
54619
  "enthalpy_of_reaction_abs_error": 0.6382976627210155
54620
  },
54621
  "008987": {
54622
+ "activation_energy_pred": 184.37178376447991,
54623
  "activation_energy_ref": 125.84004050333169,
54624
+ "activation_energy_abs_error": 58.53174326114822,
54625
+ "enthalpy_of_reaction_pred": 66.68191666380153,
54626
  "enthalpy_of_reaction_ref": 62.09099505099584,
54627
+ "enthalpy_of_reaction_abs_error": 4.590921612805687
54628
  },
54629
  "010144": {
54630
  "activation_energy_pred": 108.97460139688337,
 
54891
  "enthalpy_of_reaction_abs_error": 0.6450991179444827
54892
  },
54893
  "004782": {
54894
+ "activation_energy_pred": 132.13648970783106,
54895
  "activation_energy_ref": 115.4620942340407,
54896
+ "activation_energy_abs_error": 16.674395473790355,
54897
  "enthalpy_of_reaction_pred": 66.04009477086947,
54898
  "enthalpy_of_reaction_ref": 30.14396147421212,
54899
  "enthalpy_of_reaction_abs_error": 35.896133296657354
 
57395
  "enthalpy_of_reaction_abs_error": 16.570661555742845
57396
  },
57397
  "001437": {
57398
+ "activation_energy_pred": 64.00202876003459,
57399
  "activation_energy_ref": 54.31150486395927,
57400
+ "activation_energy_abs_error": 9.69052389607532,
57401
  "enthalpy_of_reaction_pred": 19.232136720995186,
57402
  "enthalpy_of_reaction_ref": 18.086973420111462,
57403
  "enthalpy_of_reaction_abs_error": 1.1451633008837234
 
59331
  "enthalpy_of_reaction_abs_error": 16.585793608915992
59332
  },
59333
  "007154": {
59334
+ "activation_energy_pred": 100.95745775205432,
59335
  "activation_energy_ref": 83.5915450231696,
59336
+ "activation_energy_abs_error": 17.365912728884723,
59337
+ "enthalpy_of_reaction_pred": 37.81119151588064,
59338
  "enthalpy_of_reaction_ref": 38.47021451391629,
59339
+ "enthalpy_of_reaction_abs_error": 0.6590229980356526
59340
  },
59341
  "008920": {
59342
  "activation_energy_pred": 112.55529195736744,
 
59550
  "activation_energy_pred": 97.89472871919861,
59551
  "activation_energy_ref": 87.35346813581418,
59552
  "activation_energy_abs_error": 10.541260583384428,
59553
+ "enthalpy_of_reaction_pred": 90.67704743222566,
59554
  "enthalpy_of_reaction_ref": 83.52980556056718,
59555
+ "enthalpy_of_reaction_abs_error": 7.14724187165848
59556
  },
59557
  "001401": {
59558
  "activation_energy_pred": 86.10547394937021,
 
60294
  "activation_energy_pred": 115.26895996072562,
60295
  "activation_energy_ref": 92.67724570591236,
60296
  "activation_energy_abs_error": 22.59171425481327,
60297
+ "enthalpy_of_reaction_pred": 5.866477301897248,
60298
  "enthalpy_of_reaction_ref": 7.498949599481421,
60299
+ "enthalpy_of_reaction_abs_error": 1.6324722975841723
60300
  },
60301
  "008297": {
60302
  "activation_energy_pred": 135.7960005007626,
 
60438
  "activation_energy_pred": 75.6674231645884,
60439
  "activation_energy_ref": 69.88459428606438,
60440
  "activation_energy_abs_error": 5.782828878524015,
60441
+ "enthalpy_of_reaction_pred": 57.25726886786288,
60442
  "enthalpy_of_reaction_ref": 54.887927954870975,
60443
+ "enthalpy_of_reaction_abs_error": 2.369340912991902
60444
  },
60445
  "007825": {
60446
  "activation_energy_pred": 108.68184053344885,
 
60539
  "enthalpy_of_reaction_abs_error": 0.11258058220846578
60540
  },
60541
  "009389": {
60542
+ "activation_energy_pred": 119.24375168350525,
60543
  "activation_energy_ref": 114.7644744697609,
60544
+ "activation_energy_abs_error": 4.4792772137443535,
60545
+ "enthalpy_of_reaction_pred": 74.7441004414577,
60546
  "enthalpy_of_reaction_ref": 38.6855924493284,
60547
+ "enthalpy_of_reaction_abs_error": 36.05850799212931
60548
  },
60549
  "002761": {
60550
  "activation_energy_pred": 136.4153023272811,
 
61147
  "enthalpy_of_reaction_abs_error": 34.6270171055221
61148
  },
61149
  "003678": {
61150
+ "activation_energy_pred": 158.9466287785035,
61151
  "activation_energy_ref": 104.03749564650934,
61152
+ "activation_energy_abs_error": 54.90913313199417,
61153
  "enthalpy_of_reaction_pred": 112.4539516584482,
61154
  "enthalpy_of_reaction_ref": 79.43017003906425,
61155
  "enthalpy_of_reaction_abs_error": 33.02378161938395
 
62587
  "enthalpy_of_reaction_abs_error": 8.249262686265865
62588
  },
62589
  "009387": {
62590
+ "activation_energy_pred": 89.6749044766184,
62591
  "activation_energy_ref": 81.48531174691743,
62592
+ "activation_energy_abs_error": 8.189592729700962,
62593
+ "enthalpy_of_reaction_pred": 32.74417657183949,
62594
  "enthalpy_of_reaction_ref": 31.2768283826299,
62595
+ "enthalpy_of_reaction_abs_error": 1.4673481892095879
62596
  },
62597
  "011378": {
62598
  "activation_energy_pred": 82.22076249227393,
 
62603
  "enthalpy_of_reaction_abs_error": 36.81274580620811
62604
  },
62605
  "008067": {
62606
+ "activation_energy_pred": 122.37404091560165,
62607
  "activation_energy_ref": 133.04253242435516,
62608
+ "activation_energy_abs_error": 10.668491508753505,
62609
  "enthalpy_of_reaction_pred": 94.69687928786152,
62610
  "enthalpy_of_reaction_ref": 96.23227374418639,
62611
  "enthalpy_of_reaction_abs_error": 1.535394456324866
 
64158
  "activation_energy_pred": 127.89145718803047,
64159
  "activation_energy_ref": 101.73836778471014,
64160
  "activation_energy_abs_error": 26.153089403320337,
64161
+ "enthalpy_of_reaction_pred": 25.807996115094284,
64162
  "enthalpy_of_reaction_ref": 28.131818219990237,
64163
+ "enthalpy_of_reaction_abs_error": 2.323822104895953
64164
  },
64165
  "004256": {
64166
  "activation_energy_pred": 109.56012312375242,
 
67075
  "enthalpy_of_reaction_abs_error": 2.2744597415439785
67076
  },
67077
  "011528": {
67078
+ "activation_energy_pred": 99.51617350129527,
67079
  "activation_energy_ref": 70.86379831159138,
67080
+ "activation_energy_abs_error": 28.65237518970389,
67081
  "enthalpy_of_reaction_pred": 92.42235257959692,
67082
  "enthalpy_of_reaction_ref": 61.418844891304616,
67083
  "enthalpy_of_reaction_abs_error": 31.003507688292302
 
70683
  "enthalpy_of_reaction_abs_error": 1.148004736227449
70684
  },
70685
  "010491": {
70686
+ "activation_energy_pred": 91.47650979008176,
70687
  "activation_energy_ref": 59.62059777165996,
70688
+ "activation_energy_abs_error": 31.855912018421805,
70689
  "enthalpy_of_reaction_pred": 78.77519233030034,
70690
  "enthalpy_of_reaction_ref": 49.292479517811444,
70691
  "enthalpy_of_reaction_abs_error": 29.4827128124889
 
72875
  "enthalpy_of_reaction_abs_error": 0.9192389999516308
72876
  },
72877
  "000880": {
72878
+ "activation_energy_pred": 107.18425611665589,
72879
  "activation_energy_ref": 85.44546992692631,
72880
+ "activation_energy_abs_error": 21.73878618972958,
72881
  "enthalpy_of_reaction_pred": 82.63738372098305,
72882
  "enthalpy_of_reaction_ref": 80.61043599937693,
72883
  "enthalpy_of_reaction_abs_error": 2.0269477216061205
 
73003
  "enthalpy_of_reaction_abs_error": 3.324844229966402
73004
  },
73005
  "004078": {
73006
+ "activation_energy_pred": 124.89628835444455,
73007
  "activation_energy_ref": 93.44482285931008,
73008
+ "activation_energy_abs_error": 31.45146549513447,
73009
  "enthalpy_of_reaction_pred": 72.2894132018846,
73010
  "enthalpy_of_reaction_ref": 36.530208491225494,
73011
  "enthalpy_of_reaction_abs_error": 35.759204710659105
 
73299
  "enthalpy_of_reaction_abs_error": 2.7166507725196425
73300
  },
73301
  "006726": {
73302
+ "activation_energy_pred": 110.48344584688311,
73303
  "activation_energy_ref": 161.68335619065329,
73304
+ "activation_energy_abs_error": 51.19991034377017,
73305
  "enthalpy_of_reaction_pred": 34.027820357645396,
73306
  "enthalpy_of_reaction_ref": 34.94692251519882,
73307
  "enthalpy_of_reaction_abs_error": 0.9191021575534251
 
73467
  "enthalpy_of_reaction_abs_error": 19.28866604581708
73468
  },
73469
  "003092": {
73470
+ "activation_energy_pred": 87.16391707101138,
73471
  "activation_energy_ref": 82.45162879911368,
73472
+ "activation_energy_abs_error": 4.712288271897705,
73473
  "enthalpy_of_reaction_pred": 76.11782449297607,
73474
  "enthalpy_of_reaction_ref": 59.53185249856324,
73475
  "enthalpy_of_reaction_abs_error": 16.58597199441283
 
74467
  "enthalpy_of_reaction_abs_error": 1.8177076874417253
74468
  },
74469
  "006980": {
74470
+ "activation_energy_pred": 102.60142260056455,
74471
  "activation_energy_ref": 81.47755265526939,
74472
+ "activation_energy_abs_error": 21.123869945295155,
74473
  "enthalpy_of_reaction_pred": 80.12639631537604,
74474
  "enthalpy_of_reaction_ref": 74.9314865738852,
74475
  "enthalpy_of_reaction_abs_error": 5.1949097414908465
 
74979
  "enthalpy_of_reaction_abs_error": 0.4252848224132322
74980
  },
74981
  "000012": {
74982
+ "activation_energy_pred": 75.84758369595511,
74983
  "activation_energy_ref": 63.9998995718197,
74984
+ "activation_energy_abs_error": 11.847684124135412,
74985
+ "enthalpy_of_reaction_pred": 7.0037406560149975,
74986
  "enthalpy_of_reaction_ref": 7.77501755070989,
74987
+ "enthalpy_of_reaction_abs_error": 0.7712768946948927
74988
  },
74989
  "005560": {
74990
  "activation_energy_pred": 105.52903123490978,
 
75987
  "enthalpy_of_reaction_abs_error": 2.233182227035286
75988
  },
75989
  "000015": {
75990
+ "activation_energy_pred": 61.14198032495915,
75991
  "activation_energy_ref": 53.378421779110795,
75992
+ "activation_energy_abs_error": 7.763558545848355,
75993
+ "enthalpy_of_reaction_pred": 1.0584431216411758,
75994
  "enthalpy_of_reaction_ref": 1.1630064383789431,
75995
+ "enthalpy_of_reaction_abs_error": 0.10456331673776731
75996
  },
75997
  "005567": {
75998
  "activation_energy_pred": 121.18047739545,
 
76467
  "enthalpy_of_reaction_abs_error": 15.573166104673874
76468
  },
76469
  "007696": {
76470
+ "activation_energy_pred": 86.11673398257699,
76471
  "activation_energy_ref": 85.14910662581678,
76472
+ "activation_energy_abs_error": 0.9676273567602038,
76473
  "enthalpy_of_reaction_pred": -0.06756019924068823,
76474
  "enthalpy_of_reaction_ref": 2.479075295763323,
76475
  "enthalpy_of_reaction_abs_error": 2.5466354950040113
 
76619
  "enthalpy_of_reaction_abs_error": 6.738150848570513
76620
  },
76621
  "010077": {
76622
+ "activation_energy_pred": 93.2330749706598,
76623
  "activation_energy_ref": 52.47233571950346,
76624
+ "activation_energy_abs_error": 40.76073925115634,
76625
  "enthalpy_of_reaction_pred": 46.706617751013255,
76626
  "enthalpy_of_reaction_ref": 41.10536935701384,
76627
  "enthalpy_of_reaction_abs_error": 5.601248393999413
 
78979
  "enthalpy_of_reaction_abs_error": 27.306274164264323
78980
  },
78981
  "003890": {
78982
+ "activation_energy_pred": 139.89465258884593,
78983
  "activation_energy_ref": 114.0438880478032,
78984
+ "activation_energy_abs_error": 25.850764541042736,
78985
+ "enthalpy_of_reaction_pred": 38.5093135748466,
78986
  "enthalpy_of_reaction_ref": 36.8895219717233,
78987
+ "enthalpy_of_reaction_abs_error": 1.6197916031233035
78988
  },
78989
  "009596": {
78990
  "activation_energy_pred": 77.13122748176102,
 
79422
  "activation_energy_pred": 92.42235257961147,
79423
  "activation_energy_ref": 83.0034707760351,
79424
  "activation_energy_abs_error": 9.418881803576369,
79425
+ "enthalpy_of_reaction_pred": 84.95695056203112,
79426
  "enthalpy_of_reaction_ref": 65.5444354587089,
79427
+ "enthalpy_of_reaction_abs_error": 19.41251510332222
79428
  },
79429
  "004274": {
79430
  "activation_energy_pred": 88.8754421187623,
 
79862
  "activation_energy_pred": 102.73654299910413,
79863
  "activation_energy_ref": 90.92515912279487,
79864
  "activation_energy_abs_error": 11.811383876309264,
79865
+ "enthalpy_of_reaction_pred": 91.31886932515772,
79866
  "enthalpy_of_reaction_ref": 78.2035195841745,
79867
+ "enthalpy_of_reaction_abs_error": 13.11534974098322
79868
  },
79869
  "002980": {
79870
  "activation_energy_pred": 69.51944503249251,
 
80638
  "activation_energy_pred": 72.17681286981679,
80639
  "activation_energy_ref": 71.0874116809864,
80640
  "activation_energy_abs_error": 1.0894011888303794,
80641
+ "enthalpy_of_reaction_pred": 11.19247300978168,
80642
  "enthalpy_of_reaction_ref": 12.266476311226143,
80643
+ "enthalpy_of_reaction_abs_error": 1.0740033014444634
80644
  },
80645
  "001558": {
80646
  "activation_energy_pred": 131.4383676488942,
 
80950
  "activation_energy_pred": 121.49575832532719,
80951
  "activation_energy_ref": 105.5453456993855,
80952
  "activation_energy_abs_error": 15.95041262594168,
80953
+ "enthalpy_of_reaction_pred": -0.1351203985104803,
80954
  "enthalpy_of_reaction_ref": 0.34943422267679125,
80955
+ "enthalpy_of_reaction_abs_error": 0.48455462118727155
80956
  },
80957
  "010243": {
80958
  "activation_energy_pred": 107.53331714612432,
 
81326
  "activation_energy_pred": 97.14030649419874,
81327
  "activation_energy_ref": 77.67193380056415,
81328
  "activation_energy_abs_error": 19.468372693634592,
81329
+ "enthalpy_of_reaction_pred": 77.08618734893389,
81330
  "enthalpy_of_reaction_ref": 65.0477253953868,
81331
+ "enthalpy_of_reaction_abs_error": 12.038461953547085
81332
  },
81333
  "000217": {
81334
  "activation_energy_pred": 88.39126069081249,
 
82987
  "enthalpy_of_reaction_abs_error": 3.7523574957740493
82988
  },
82989
  "009703": {
82990
+ "activation_energy_pred": 99.60625376697863,
82991
  "activation_energy_ref": 72.02774419434718,
82992
+ "activation_energy_abs_error": 27.578509572631447,
82993
  "enthalpy_of_reaction_pred": 85.90279335161904,
82994
  "enthalpy_of_reaction_ref": 65.77839689821121,
82995
  "enthalpy_of_reaction_abs_error": 20.124396453407826
 
83214
  "activation_energy_pred": 89.41592371280422,
83215
  "activation_energy_ref": 89.99333526109695,
83216
  "activation_energy_abs_error": 0.57741154829273,
83217
+ "enthalpy_of_reaction_pred": 66.5805763649405,
83218
  "enthalpy_of_reaction_ref": 72.61210666038096,
83219
+ "enthalpy_of_reaction_abs_error": 6.0315302954404615
83220
  },
83221
  "000483": {
83222
  "activation_energy_pred": 162.91016046807636,
 
83403
  "enthalpy_of_reaction_abs_error": 4.674236870458117
83404
  },
83405
  "000013": {
83406
+ "activation_energy_pred": 138.40832820525975,
83407
  "activation_energy_ref": 119.80778311390895,
83408
+ "activation_energy_abs_error": 18.600545091350796,
83409
+ "enthalpy_of_reaction_pred": 106.04699276253814,
83410
  "enthalpy_of_reaction_ref": 109.56630647048587,
83411
+ "enthalpy_of_reaction_abs_error": 3.519313707947731
83412
  },
83413
  "003696": {
83414
  "activation_energy_pred": 94.85451975278556,
 
84091
  "enthalpy_of_reaction_abs_error": 24.191293540992774
84092
  },
84093
  "007149": {
84094
+ "activation_energy_pred": 104.13278711700696,
84095
  "activation_energy_ref": 78.58650127783767,
84096
+ "activation_energy_abs_error": 25.546285839169286,
84097
+ "enthalpy_of_reaction_pred": 57.02080817046226,
84098
  "enthalpy_of_reaction_ref": 56.9990148912766,
84099
+ "enthalpy_of_reaction_abs_error": 0.02179327918565832
84100
  },
84101
  "008101": {
84102
  "activation_energy_pred": 91.43146965722553,
 
85526
  "activation_energy_pred": 131.94506914328667,
85527
  "activation_energy_ref": 99.61147156346124,
85528
  "activation_energy_abs_error": 32.33359757982544,
85529
+ "enthalpy_of_reaction_pred": 49.949507315206574,
85530
  "enthalpy_of_reaction_ref": 18.739410621434217,
85531
+ "enthalpy_of_reaction_abs_error": 31.210096693772357
85532
  },
85533
  "002435": {
85534
  "activation_energy_pred": 91.05988856134354,
 
86283
  "enthalpy_of_reaction_abs_error": 2.438637601357186
86284
  },
86285
  "000391": {
86286
+ "activation_energy_pred": 124.08556596338167,
86287
  "activation_energy_ref": 101.96085671993205,
86288
+ "activation_energy_abs_error": 22.124709243449615,
86289
+ "enthalpy_of_reaction_pred": 58.75485328465584,
86290
  "enthalpy_of_reaction_ref": 23.255595952650765,
86291
+ "enthalpy_of_reaction_abs_error": 35.49925733200507
86292
  },
86293
  "001243": {
86294
  "activation_energy_pred": 127.9927974868915,
 
86979
  "enthalpy_of_reaction_abs_error": 2.7740442946378607
86980
  },
86981
  "005471": {
86982
+ "activation_energy_pred": 109.18854202784132,
86983
  "activation_energy_ref": 77.66019862081157,
86984
+ "activation_energy_abs_error": 31.52834340702975,
86985
+ "enthalpy_of_reaction_pred": 16.664849149354268,
86986
  "enthalpy_of_reaction_ref": 18.201449843792943,
86987
+ "enthalpy_of_reaction_abs_error": 1.5366006944386754
86988
  },
86989
  "000103": {
86990
  "activation_energy_pred": 70.7580486854713,
 
87547
  "enthalpy_of_reaction_abs_error": 5.826153971429449
87548
  },
87549
  "008164": {
87550
+ "activation_energy_pred": 118.61318982380908,
87551
  "activation_energy_ref": 107.00232450236217,
87552
+ "activation_energy_abs_error": 11.610865321446909,
87553
  "enthalpy_of_reaction_pred": 9.931349290360231,
87554
  "enthalpy_of_reaction_ref": 7.103797046234831,
87555
  "enthalpy_of_reaction_abs_error": 2.8275522441253997
 
88043
  "enthalpy_of_reaction_abs_error": 0.3960506869480014
88044
  },
88045
  "003781": {
88046
+ "activation_energy_pred": 74.29369911309914,
88047
  "activation_energy_ref": 80.18859948523459,
88048
+ "activation_energy_abs_error": 5.894900372135453,
88049
  "enthalpy_of_reaction_pred": 47.95648143722792,
88050
  "enthalpy_of_reaction_ref": 54.89366960362531,
88051
  "enthalpy_of_reaction_abs_error": 6.937188166397391
 
88107
  "enthalpy_of_reaction_abs_error": 0.634322630619863
88108
  },
88109
  "008967": {
88110
+ "activation_energy_pred": 99.02073204010958,
88111
  "activation_energy_ref": 120.02164191161864,
88112
+ "activation_energy_abs_error": 21.000909871509066,
88113
+ "enthalpy_of_reaction_pred": 112.28505116034648,
88114
  "enthalpy_of_reaction_ref": 103.04829351286753,
88115
+ "enthalpy_of_reaction_abs_error": 9.236757647478953
88116
  },
88117
  "007113": {
88118
  "activation_energy_pred": 110.84376690958743,
 
88979
  "enthalpy_of_reaction_abs_error": 1.5082556817505974
88980
  },
88981
  "008969": {
88982
+ "activation_energy_pred": 165.1621671098983,
88983
  "activation_energy_ref": 104.75873524302733,
88984
+ "activation_energy_abs_error": 60.40343186687096,
88985
+ "enthalpy_of_reaction_pred": 118.99603095289785,
88986
  "enthalpy_of_reaction_ref": 85.77074252566672,
88987
+ "enthalpy_of_reaction_abs_error": 33.225288427231135
88988
  },
88989
  "011078": {
88990
  "activation_energy_pred": 104.76334897670313,
 
89795
  "enthalpy_of_reaction_abs_error": 0.5955479808617383
89796
  },
89797
  "000390": {
89798
+ "activation_energy_pred": 90.62074726616265,
89799
  "activation_energy_ref": 81.07036083115963,
89800
+ "activation_energy_abs_error": 9.55038643500302,
89801
+ "enthalpy_of_reaction_pred": 92.53495291169384,
89802
  "enthalpy_of_reaction_ref": 71.36308743880363,
89803
+ "enthalpy_of_reaction_abs_error": 21.171865472890204
89804
  },
89805
  "001242": {
89806
  "activation_energy_pred": 121.4844982920913,
 
90691
  "enthalpy_of_reaction_abs_error": 3.3192168670648243
90692
  },
90693
  "000397": {
90694
+ "activation_energy_pred": 84.90065039598267,
90695
  "activation_energy_ref": 76.50996338028926,
90696
+ "activation_energy_abs_error": 8.390687015693402,
90697
+ "enthalpy_of_reaction_pred": 6.688459726137808,
90698
  "enthalpy_of_reaction_ref": 10.186799297691323,
90699
+ "enthalpy_of_reaction_abs_error": 3.4983395715535153
90700
  },
90701
  "001245": {
90702
  "activation_energy_pred": 127.72255668987054,
 
90731
  "enthalpy_of_reaction_abs_error": 0.5762579642178025
90732
  },
90733
  "006060": {
90734
+ "activation_energy_pred": 122.81318221075344,
90735
  "activation_energy_ref": 112.13032389283762,
90736
+ "activation_energy_abs_error": 10.682858317915816,
90737
  "enthalpy_of_reaction_pred": 34.230500955396565,
90738
  "enthalpy_of_reaction_ref": 36.34693368841545,
90739
  "enthalpy_of_reaction_abs_error": 2.1164327330188826
 
91219
  "enthalpy_of_reaction_abs_error": 23.007586146442918
91220
  },
91221
  "008138": {
91222
+ "activation_energy_pred": 115.88826178724412,
91223
  "activation_energy_ref": 83.9010068938369,
91224
+ "activation_energy_abs_error": 31.987254893407226,
91225
  "enthalpy_of_reaction_pred": 85.28349152512965,
91226
  "enthalpy_of_reaction_ref": 77.63577626674669,
91227
  "enthalpy_of_reaction_abs_error": 7.647715258382959
 
91755
  "enthalpy_of_reaction_abs_error": 6.45818990614498
91756
  },
91757
  "006855": {
91758
+ "activation_energy_pred": 116.13598251782241,
91759
  "activation_energy_ref": 86.0032444409153,
91760
+ "activation_energy_abs_error": 30.132738076907117,
91761
  "enthalpy_of_reaction_pred": 92.91779404084082,
91762
  "enthalpy_of_reaction_ref": 59.3441541933571,
91763
  "enthalpy_of_reaction_abs_error": 33.57363984748372
 
92787
  "enthalpy_of_reaction_abs_error": 39.413755105342716
92788
  },
92789
  "008968": {
92790
+ "activation_energy_pred": 112.19497089466313,
92791
  "activation_energy_ref": 79.94213466890506,
92792
+ "activation_energy_abs_error": 32.252836225758074,
92793
+ "enthalpy_of_reaction_pred": 93.18803483783267,
92794
  "enthalpy_of_reaction_ref": 72.42143653309904,
92795
+ "enthalpy_of_reaction_abs_error": 20.766598304733634
92796
  },
92797
  "011079": {
92798
  "activation_energy_pred": 88.21110015944578,
 
92910
  "activation_energy_pred": 95.90170284119085,
92911
  "activation_energy_ref": 83.63946930051316,
92912
  "activation_energy_abs_error": 12.262233540677698,
92913
+ "enthalpy_of_reaction_pred": 65.08299194811843,
92914
  "enthalpy_of_reaction_ref": 55.79429124810849,
92915
+ "enthalpy_of_reaction_abs_error": 9.28870070000994
92916
  },
92917
  "008702": {
92918
  "activation_energy_pred": 96.67864513263339,
 
94707
  "enthalpy_of_reaction_abs_error": 31.395053891232237
94708
  },
94709
  "011083": {
94710
+ "activation_energy_pred": 102.57890253415098,
94711
  "activation_energy_ref": 89.08353465932305,
94712
+ "activation_energy_abs_error": 13.495367874827934,
94713
+ "enthalpy_of_reaction_pred": 55.93984498237842,
94714
  "enthalpy_of_reaction_ref": 52.101388904091436,
94715
+ "enthalpy_of_reaction_abs_error": 3.838456078286981
94716
  },
94717
  "006034": {
94718
  "activation_energy_pred": 125.60567044658819,
 
94835
  "enthalpy_of_reaction_abs_error": 2.790865294256946
94836
  },
94837
  "004909": {
94838
+ "activation_energy_pred": 129.61424226901727,
94839
  "activation_energy_ref": 101.48797306491178,
94840
+ "activation_energy_abs_error": 28.126269204105483,
94841
  "enthalpy_of_reaction_pred": 92.5011728121026,
94842
  "enthalpy_of_reaction_ref": 44.628735715610674,
94843
  "enthalpy_of_reaction_abs_error": 47.87243709649192
 
95003
  "enthalpy_of_reaction_abs_error": 0.5266726419504266
95004
  },
95005
  "008196": {
95006
+ "activation_energy_pred": 99.69633403266198,
95007
  "activation_energy_ref": 93.69654538913164,
95008
+ "activation_energy_abs_error": 5.999788643530337,
95009
  "enthalpy_of_reaction_pred": 10.584431216469966,
95010
  "enthalpy_of_reaction_ref": 10.347465813538292,
95011
  "enthalpy_of_reaction_abs_error": 0.23696540293167345
 
95467
  "enthalpy_of_reaction_abs_error": 2.0577788250520825
95468
  },
95469
  "005470": {
95470
+ "activation_energy_pred": 73.61809712057584,
95471
  "activation_energy_ref": 64.37480572087225,
95472
+ "activation_energy_abs_error": 9.243291399703594,
95473
  "enthalpy_of_reaction_pred": 44.691071806591935,
95474
  "enthalpy_of_reaction_ref": 39.06598020720412,
95475
  "enthalpy_of_reaction_abs_error": 5.625091599387815
 
95691
  "enthalpy_of_reaction_abs_error": 1.640739462833153
95692
  }
95693
  },
95694
+ "mae_activation_energy": 17.111968039660695,
95695
+ "rmse_activation_energy": 20.83928095117755,
95696
+ "mae_enthalpy_of_reaction": 9.687370676198515,
95697
+ "rmse_enthalpy_of_reaction": 15.72668009679186,
95698
+ "failed_reactions": []
95699
  }
MACE-OFF_ext/reference_geometry_stability/result.json CHANGED
@@ -1,238 +1,241 @@
1
  {
2
- "score": 0.908057277765991,
 
3
  "openff_neutral": {
4
  "rmsd_values": [
5
- 0.06172646302729845,
6
- 0.02910846844315529,
7
- 0.020028462167829275,
8
  0.000863167442730628,
9
  0.0,
10
- 0.01610217965207994,
11
- 0.0,
12
- 0.04452025517821312,
13
- 0.014512169873341918,
14
- 0.027539029251784086,
15
- 0.024168689269572496,
16
- 0.030679553747177124,
17
- 0.048306542448699474,
18
- 0.3139044716954231,
19
- 0.01554899848997593,
20
- 0.022804616019129753,
21
- 0.02531047910451889,
22
- 0.009296598145738244,
23
- 0.023001350928097963,
24
- 0.3361411765217781,
25
- 0.0,
26
- 0.0,
27
- 0.03935054875910282,
28
- 0.01745740999467671,
29
- 0.02617517253383994,
30
- 0.020975954830646515,
31
- 0.017168927006423473,
32
- 0.06592034827917814,
33
- 0.024471438955515623,
34
- 0.0271290959790349,
35
- 0.022902421187609434,
36
- 0.35754725337028503,
37
- 0.013316299300640821,
38
- 0.014597486006096005,
39
- 0.030540029983967543,
40
- 0.0478831073269248,
41
- 0.04334941506385803,
42
- 0.030817212536931038,
43
- 0.020716018043458462,
44
- 0.008559441776014864,
45
- 0.021001771092414856,
46
- 0.011477206135168672,
47
- 0.022375858388841152,
48
- 0.016773012466728687,
49
- 0.01809566281735897,
50
- 0.024648038670420647,
51
- 0.1283467561006546,
52
- 0.02836200874298811,
53
- 0.14670896343886852,
54
- 0.010780957527458668,
55
- 0.02279257634654641,
56
- 0.03363413503393531,
57
- 0.02163453958928585,
58
- 0.020763918291777372,
59
- 0.025939741171896458,
60
- 0.02910846844315529,
61
- 0.10517899878323078,
62
- 0.02505664713680744,
63
- 0.036495106760412455,
64
- 0.0146484375,
65
- 0.029231698717921972,
66
- 0.04133183974772692,
67
- 0.021643068175762892,
68
- 0.01585107296705246,
69
- 0.022197561338543892,
70
- 0.015121676260605454,
71
- 0.016299276612699032,
72
- 0.032455765176564455,
73
- 0.02735028974711895,
74
- 0.018064756877720356,
75
- 0.035830046981573105,
76
- 0.013316299300640821,
77
- 0.21139932796359062,
78
- 0.024152242112904787,
79
- 0.02516214968636632,
80
- 0.033186443615704775,
81
- 0.017845422262325883,
82
- 0.04665010143071413,
83
- 0.03980932291597128,
84
- 0.010500885546207428,
85
- 0.010213134810328484,
86
- 0.02281898632645607,
87
- 0.01840524491854012,
88
- 0.02706649713218212,
89
- 0.02603724366053939,
90
- 0.009621510398574173,
91
- 0.029100908432155848,
92
- 0.01841423916630447,
93
- 0.03607753897085786,
94
- 0.07578312885016203,
95
- 0.02954351482912898,
96
- 0.021741450764238834,
97
- 0.0,
98
- 0.0,
99
- 0.024560110177844763,
100
- 0.015440809074789286,
101
- 0.018223145743831992,
102
- 0.026660559233278036,
103
- 0.020611127838492393,
104
- 0.023497387301176786,
105
- 0.04053707234561443,
106
- 0.021033280063420534,
107
- 0.01894420012831688,
108
- 0.04020826891064644,
109
- 0.06503495387732983,
110
- 0.020895071793347597,
111
- 0.13519528321921825,
112
- 0.030354862101376057,
113
- 0.04046836867928505,
114
- 0.025957496836781502,
115
- 0.022640670649707317,
116
- 0.018058863934129477,
117
- 0.13074029237031937,
118
- 0.041169640608131886,
119
- 0.02274573314934969,
120
- 0.039547765627503395,
121
- 0.019571897573769093,
122
- 0.015103749465197325,
123
- 0.01495049917139113,
124
- 0.02810500329360366,
125
- 0.04356010816991329,
126
- 0.09552182629704475,
127
- 0.04297809675335884,
128
- 0.0,
129
- 0.15202206559479237,
130
- 0.010867000091820955,
131
- 0.027857718523591757,
132
- 0.014983685687184334,
133
- 0.05316919181495905,
134
- 0.022571284789592028,
135
- 0.022034221328794956,
136
- 0.10885887779295444,
137
- 0.020550948102027178,
138
- 0.01994645455852151,
139
- 0.023129023611545563,
140
- 0.03358597867190838,
141
- 0.0,
142
- 0.0,
143
- 0.025721811689436436,
144
- 0.09470413438975811,
145
- 0.013743079034611583,
146
- 0.015884782187640667,
147
- 0.019297334365546703,
148
- 0.04652785137295723,
149
- 0.019460697658360004,
150
- 0.01102863228879869,
151
- 0.015289952279999852,
152
- 0.02103721722960472,
153
- 0.022949690464884043,
154
- 0.030149142257869244,
155
- 0.024491038639098406,
156
- 0.025683159474283457,
157
- 0.022748815827071667,
158
- 0.013347346102818847,
159
- 0.0,
160
- 0.017147873295471072,
161
- 0.023448942229151726,
162
- 0.02235453575849533,
163
- 0.02658877521753311,
164
- 0.021345827262848616,
165
- 0.03872815053910017,
166
- 0.03371145110577345,
167
- 0.029374277219176292,
168
- 0.02284110290929675,
169
- 0.0,
170
- 0.009689030703157187,
171
- 0.01992776757106185,
172
- 0.021957580465823412,
173
- 0.10050938464701176,
174
- 0.020095310173928738,
175
- 0.033026731107383966,
176
- 0.024336844217032194,
177
- 0.13754747807979584,
178
- 0.02078782534226775,
179
- 0.04367320332676172,
180
- 0.02489755628630519,
181
- 0.017236769199371338,
182
- 0.03105658572167158,
183
- 0.01768966903910041,
184
- 0.042527345940470695,
185
- 0.024037770926952362,
186
- 0.0077043031342327595,
187
- 0.017301669577136636,
188
- 0.03511359682306647,
189
- 0.00821144029032439,
190
- 0.012191763380542397,
191
- 0.014024811098352075,
192
- 0.03208958078175783,
193
- 0.03595495130866766,
194
- 0.013170023448765278,
195
- 0.016294526867568493,
196
- 0.013574891490861773,
197
- 0.018911052029579878,
198
- 0.017397102201357484,
199
- 0.015233540907502174,
200
- 0.03899819916114211,
201
- 0.021158854942768812,
202
- 0.01300492906011641,
203
- 0.021363550331443548,
204
- 0.027032443322241306
205
  ],
206
- "avg_rmsd": 0.03457856000568427,
207
  "num_exploded": 0,
208
- "num_bad_rmsds": 3
 
209
  },
210
  "openff_charged": {
211
  "rmsd_values": [
212
- 0.047687096521258354,
213
- 0.05743794143199921,
214
- 0.11302551254630089,
215
- 0.06048670504242182,
216
- 0.16466014087200165,
217
- 0.049423747695982456,
218
- 0.12089275754988194,
219
- 0.04119899123907089,
220
- 0.06533718202263117,
221
- 0.04139714874327183,
222
- 0.4815270006656647,
223
- 0.034163075033575296,
224
- 0.08157811127603054,
225
- 0.05059143994003534,
226
- 0.2244555950164795,
227
- 0.12066246010363102,
228
- 0.047041233628988266,
229
- 0.0708505092188716,
230
- 0.12391189113259315,
231
- 0.1993524469435215
232
  ],
233
- "avg_rmsd": 0.10978404933121055,
234
  "num_exploded": 0,
235
- "num_bad_rmsds": 1
 
236
  },
237
- "avg_rmsd": 0.07218130466844741
238
  }
 
1
  {
2
+ "failed": false,
3
+ "score": 1.0,
4
  "openff_neutral": {
5
  "rmsd_values": [
6
+ 0.0,
7
+ 0.0,
8
+ 0.0,
9
  0.000863167442730628,
10
  0.0,
11
+ 0.0,
12
+ 0.0,
13
+ 0.0,
14
+ 0.0,
15
+ 0.0,
16
+ 0.0,
17
+ 0.0,
18
+ 0.000863167442730628,
19
+ 0.0,
20
+ 0.0,
21
+ 0.000863167442730628,
22
+ 0.0,
23
+ 0.0,
24
+ 0.0,
25
+ 0.0,
26
+ 0.0,
27
+ 0.0,
28
+ 0.0,
29
+ 0.0024939156719483435,
30
+ 0.0,
31
+ 0.0,
32
+ 0.0014722233754582703,
33
+ 0.0,
34
+ 0.0011842559615615755,
35
+ 0.0,
36
+ 0.0018455296230968088,
37
+ 0.0017829511489253491,
38
+ 0.0,
39
+ 0.0,
40
+ 0.0,
41
+ 0.0011508899478940293,
42
+ 0.0014722233754582703,
43
+ 0.0,
44
+ 0.0,
45
+ 0.0,
46
+ 0.0,
47
+ 0.0,
48
+ 0.0014722233754582703,
49
+ 0.0,
50
+ 0.0006103515625,
51
+ 0.0,
52
+ 0.0,
53
+ 0.002879725652746856,
54
+ 0.0,
55
+ 0.0,
56
+ 0.001584193523740396,
57
+ 0.0,
58
+ 0.00112019399239216,
59
+ 0.0,
60
+ 0.0,
61
+ 0.0019151966262143105,
62
+ 0.0,
63
+ 0.0,
64
+ 0.0,
65
+ 0.0,
66
+ 0.0,
67
+ 0.001439862826373428,
68
+ 0.0,
69
+ 0.0,
70
+ 0.0,
71
+ 0.001041019131662324,
72
+ 0.0,
73
+ 0.0,
74
+ 0.0,
75
+ 0.0,
76
+ 0.0,
77
+ 0.0,
78
+ 0.0,
79
+ 0.0,
80
+ 0.0,
81
+ 0.0,
82
+ 0.0,
83
+ 0.0,
84
+ 0.006038544233888388,
85
+ 0.0,
86
+ 0.0,
87
+ 0.0,
88
+ 0.0,
89
+ 0.004655579105019569,
90
+ 0.0,
91
+ 0.0,
92
+ 0.0,
93
+ 0.0,
94
+ 0.0,
95
+ 0.0,
96
+ 0.0,
97
+ 0.0,
98
+ 0.0,
99
+ 0.0,
100
+ 0.0010918300540652126,
101
+ 0.0,
102
+ 0.0,
103
+ 0.0,
104
+ 0.0014722233754582703,
105
+ 0.0,
106
+ 0.0,
107
+ 0.0,
108
+ 0.0,
109
+ 0.0,
110
+ 0.0,
111
+ 0.0,
112
+ 0.0,
113
+ 0.0,
114
+ 0.0018134310084860772,
115
+ 0.0,
116
+ 0.0011508899478940293,
117
+ 0.0009227648115484044,
118
+ 0.0,
119
+ 0.002082038263324648,
120
+ 0.0015440808783750981,
121
+ 0.0,
122
+ 0.0,
123
+ 0.0,
124
+ 0.0,
125
+ 0.0,
126
+ 0.0,
127
+ 0.0,
128
+ 0.0,
129
+ 0.0,
130
+ 0.0,
131
+ 0.0,
132
+ 0.0,
133
+ 0.0,
134
+ 0.0,
135
+ 0.001584193523740396,
136
+ 0.0,
137
+ 0.0,
138
+ 0.0,
139
+ 0.0007047732651699334,
140
+ 0.001220703125,
141
+ 0.0,
142
+ 0.0,
143
+ 0.0,
144
+ 0.0,
145
+ 0.0,
146
+ 0.0,
147
+ 0.0,
148
+ 0.0,
149
+ 0.0010918300540652126,
150
+ 0.0,
151
+ 0.0,
152
+ 0.0,
153
+ 0.001726334885461256,
154
+ 0.0,
155
+ 0.0,
156
+ 0.0,
157
+ 0.0,
158
+ 0.0016747908375691622,
159
+ 0.0,
160
+ 0.0,
161
+ 0.0,
162
+ 0.0,
163
+ 0.0013810678501613438,
164
+ 0.0,
165
+ 0.0,
166
+ 0.0,
167
+ 0.0,
168
+ 0.0,
169
+ 0.0011842559615615755,
170
+ 0.000863167442730628,
171
+ 0.0006103515625,
172
+ 0.000863167442730628,
173
+ 0.0,
174
+ 0.0021310341253411025,
175
+ 0.0,
176
+ 0.0010918300540652126,
177
+ 0.0,
178
+ 0.0,
179
+ 0.001220703125,
180
+ 0.0,
181
+ 0.001439862826373428,
182
+ 0.0009575983131071553,
183
+ 0.0,
184
+ 0.001220703125,
185
+ 0.0036910592461936176,
186
+ 0.0,
187
+ 0.0004983499820809811,
188
+ 0.0,
189
+ 0.0,
190
+ 0.0,
191
+ 0.001220703125,
192
+ 0.0006524932541651651,
193
+ 0.0010655170626705512,
194
+ 0.0,
195
+ 0.0007720404391875491,
196
+ 0.0,
197
+ 0.0,
198
+ 0.0,
199
+ 0.0,
200
+ 0.0,
201
+ 0.00112019399239216,
202
+ 0.0011508899478940293,
203
+ 0.0,
204
+ 0.0,
205
+ 0.0
206
  ],
207
+ "avg_rmsd": 0.0003898162718542153,
208
  "num_exploded": 0,
209
+ "num_bad_rmsds": 0,
210
+ "failed": false
211
  },
212
  "openff_charged": {
213
  "rmsd_values": [
214
+ 0.0,
215
+ 0.0,
216
+ 0.0,
217
+ 0.0,
218
+ 0.0012607367534656078,
219
+ 0.0,
220
+ 0.0015440808783750981,
221
+ 0.0,
222
+ 0.001584193523740396,
223
+ 0.0,
224
+ 0.0,
225
+ 0.0,
226
+ 0.0,
227
+ 0.0,
228
+ 0.0,
229
+ 0.0,
230
+ 0.0,
231
+ 0.0016999771469272673,
232
+ 0.0,
233
+ 0.0
234
  ],
235
+ "avg_rmsd": 0.00030444941512541845,
236
  "num_exploded": 0,
237
+ "num_bad_rmsds": 0,
238
+ "failed": false
239
  },
240
+ "avg_rmsd": 0.0003471328434898169
241
  }
MACE-OFF_ext/ring_planarity/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/sampling/result.json CHANGED
@@ -1,322 +1,358 @@
1
  {
2
  "failed": false,
3
- "score": 0.7085618979568357,
4
  "systems": [
5
  {
6
  "structure_name": "chignolin_1uao_xray",
7
  "rmsd_backbone_dihedrals": {
8
- "THR": 0.0033156893332033166,
9
- "GLY": 0.005106867537605732,
10
- "TRP": 0.004183619425086754,
11
- "GLU": 0.004579304687390745,
12
- "PRO": 0.005757119826996122,
13
- "TYR": 0.005337162429221905,
14
- "ASP": 0.00521717691009636
15
  },
16
  "hellinger_distance_backbone_dihedrals": {
17
- "THR": 0.8947184796564085,
18
- "GLY": 0.9613781001957259,
19
- "TRP": 0.9214224284952176,
20
- "GLU": 0.9255974313438345,
21
- "PRO": 0.988294134756558,
22
- "TYR": 0.9432638344595239,
23
- "ASP": 0.9478603605224392
24
  },
25
  "rmsd_sidechain_dihedrals": {
26
- "THR": 0.05854076952220961,
27
- "TRP": 0.005375172094577179,
28
- "GLU": 0.0006391851681180222,
29
- "PRO": 0.061055799486105934,
30
- "TYR": 0.005756395979652218,
31
- "ASP": 0.004761777411380395
32
  },
33
  "outliers_ratio_backbone_dihedrals": {
34
- "THR": 0.0,
35
  "GLY": 0.0,
36
- "TRP": 0.0,
37
- "GLU": 0.0,
38
- "PRO": 0.4230769230769231,
39
  "TYR": 0.0,
40
- "ASP": 0.0
 
 
 
 
41
  },
42
  "hellinger_distance_sidechain_dihedrals": {
43
- "THR": 0.6601688415641013,
44
- "TRP": 1.0,
45
- "GLU": 1.0,
46
- "PRO": 0.6733343741198929,
47
- "TYR": 0.8767852431637738,
48
- "ASP": 0.9707902613912107
49
  },
50
  "outliers_ratio_sidechain_dihedrals": {
 
 
 
51
  "THR": 0.0,
52
- "TRP": 0.0,
53
- "GLU": 0.9230769230769231,
54
  "PRO": 0.0,
55
- "TYR": 0.0,
56
- "ASP": 0.23076923076923078
57
  },
58
  "failed": false
59
  },
60
  {
61
  "structure_name": "trp_cage_2jof_xray",
62
  "rmsd_backbone_dihedrals": {
63
- "LEU": 0.004724334369687083,
64
- "ALA": 0.005229619588021982,
65
- "LYS": 0.004615384615384615,
66
- "ARG": 0.004503800068747651,
67
- "GLY": 0.0029610280583500033,
68
- "TRP": 0.006769202495558544,
69
- "GLN": 0.005727508266828262,
70
- "PRO": 0.002998562035574735,
71
- "TYR": 0.00631703590796842,
72
- "SER": 0.003807498052542948,
73
- "ASP": 0.004642260542441216
74
  },
75
  "hellinger_distance_backbone_dihedrals": {
76
- "LEU": 0.930142741383209,
77
- "ALA": 0.9299926236839258,
78
- "LYS": 0.9378511710196715,
79
- "ARG": 0.9423373777053183,
80
- "GLY": 0.9342930734959185,
81
- "TRP": 0.941546861634972,
82
- "GLN": 0.9348395815817327,
83
- "PRO": 0.8957212324756508,
84
- "TYR": 0.9385471309228988,
85
- "SER": 0.9191148508148131,
86
- "ASP": 0.9539970368045773
87
  },
88
  "rmsd_sidechain_dihedrals": {
89
- "LEU": 0.00685148164917302,
90
- "LYS": 7.856151068648723e-05,
 
 
 
 
91
  "ARG": 8.148215745706574e-05,
92
- "TRP": 0.005841940165518273,
93
- "GLN": 0.0006011346564214825,
94
- "PRO": 0.06009935888889345,
95
- "TYR": 0.005273580461846957,
96
- "SER": 0.0649685100477945,
97
- "ASP": 0.0048321538673365945
98
  },
99
  "outliers_ratio_backbone_dihedrals": {
100
- "LEU": 0.0,
101
- "ALA": 0.0,
102
- "LYS": 0.0,
103
- "ARG": 0.0,
104
- "GLY": 0.0,
105
- "TRP": 0.0,
106
  "GLN": 0.0,
107
- "PRO": 0.125,
108
  "TYR": 0.0,
 
 
109
  "SER": 0.0,
110
- "ASP": 0.0
 
 
 
 
111
  },
112
  "hellinger_distance_sidechain_dihedrals": {
 
 
 
 
113
  "LEU": 1.0,
114
  "LYS": 1.0,
115
  "ARG": 1.0,
116
- "TRP": 0.9597699449354807,
117
- "GLN": 0.9971241980292084,
118
- "PRO": 0.6823734802768153,
119
- "TYR": 1.0,
120
- "SER": 0.979779547423158,
121
- "ASP": 1.0
122
  },
123
  "outliers_ratio_sidechain_dihedrals": {
 
 
 
 
124
  "LEU": 0.0,
125
- "LYS": 0.038461538461538464,
126
- "ARG": 0.0,
127
- "TRP": 0.0,
128
- "GLN": 0.038461538461538464,
129
  "PRO": 0.0,
130
- "TYR": 1.0,
131
- "SER": 0.019230769230769232,
132
- "ASP": 0.19230769230769232
133
  },
134
  "failed": false
135
  },
136
  {
137
- "structure_name": "orexin_beta_1cq0_nmr",
138
  "rmsd_backbone_dihedrals": {
139
- "LEU": 0.003384257233232447,
140
- "ASN": 0.003964386347543025,
141
- "HIS": 0.0050183478091785656,
142
- "ALA": 0.003895756810630541,
143
- "THR": 0.005667321641293934,
144
- "ARG": 0.004131736336629569,
145
- "GLY": 0.0027021479670905884,
146
- "ILE": 0.005078608858017731,
147
- "GLN": 0.0034661749051373876,
148
- "PRO": 0.003895137696514236,
149
- "SER": 0.003083654258716116
 
 
 
 
 
150
  },
151
  "hellinger_distance_backbone_dihedrals": {
152
- "LEU": 0.9029781108662057,
153
- "ASN": 0.9530810134784795,
154
- "HIS": 0.9593186064328311,
155
- "ALA": 0.9071572512125364,
156
- "THR": 0.9562048961654073,
157
- "ARG": 0.9455773926373311,
158
- "GLY": 0.9159138164561335,
159
- "ILE": 0.9238743150161177,
160
- "GLN": 0.9057210361454676,
161
- "PRO": 0.9323838922056845,
162
- "SER": 0.9101888095328567
 
 
 
 
 
163
  },
164
  "rmsd_sidechain_dihedrals": {
165
- "LEU": 0.004673142871751596,
166
- "ASN": 0.004854546225687344,
167
- "HIS": 0.004969064867397443,
168
- "THR": 0.0826898230594723,
169
- "ARG": 5.555401424910583e-05,
170
- "ILE": 0.005934554314457202,
171
- "GLN": 0.00033342973966264856,
172
- "PRO": 0.059996712598962,
173
- "SER": 0.04783271309276316
 
 
 
 
 
174
  },
175
  "outliers_ratio_backbone_dihedrals": {
176
- "LEU": 0.038461538461538464,
177
- "ASN": 0.19230769230769232,
178
- "HIS": 0.0,
179
- "ALA": 0.0,
 
 
 
 
 
180
  "THR": 0.0,
 
 
 
181
  "ARG": 0.0,
182
- "GLY": 0.1076923076923077,
183
- "ILE": 0.0,
184
- "GLN": 0.0,
185
- "PRO": 0.057692307692307696,
186
- "SER": 0.0
187
  },
188
  "hellinger_distance_sidechain_dihedrals": {
189
- "LEU": 0.9929530864340178,
190
- "ASN": 1.0,
191
- "HIS": 1.0,
192
- "THR": 1.0,
193
- "ARG": 0.9963721107359107,
194
  "ILE": 1.0,
195
- "GLN": 0.9916755637293851,
196
- "PRO": 0.7044107431452662,
197
- "SER": 0.6622019259103052
 
 
 
 
 
 
 
 
 
198
  },
199
  "outliers_ratio_sidechain_dihedrals": {
200
- "LEU": 0.18461538461538463,
201
- "ASN": 0.46153846153846156,
202
- "HIS": 0.0,
 
 
 
 
203
  "THR": 0.0,
204
- "ARG": 0.057692307692307696,
205
- "ILE": 0.0,
206
- "GLN": 0.07692307692307693,
 
207
  "PRO": 0.0,
208
- "SER": 0.0
209
  },
210
  "failed": false
211
  }
212
  ],
213
  "exploded_systems": [],
214
- "rmsd_backbone_total": 0.004547805686192544,
215
- "hellinger_distance_backbone_total": 0.9336576680790778,
216
- "rmsd_sidechain_total": 0.016149599962378573,
217
- "hellinger_distance_sidechain_total": 0.9450368972027811,
218
- "outliers_ratio_backbone_total": 0.0280849358974359,
219
- "outliers_ratio_sidechain_total": 0.16593406593406593,
220
  "rmsd_backbone_dihedrals": {
221
- "THR": 0.004491505487248625,
222
- "GLY": 0.003590014521015441,
223
- "TRP": 0.005476410960322649,
224
- "GLU": 0.004579304687390745,
225
- "PRO": 0.004216939853028365,
226
- "TYR": 0.005827099168595163,
227
- "ASP": 0.004929718726268788,
228
- "LEU": 0.004054295801459765,
229
- "ALA": 0.004562688199326262,
230
- "LYS": 0.004615384615384615,
231
- "ARG": 0.00431776820268861,
232
- "GLN": 0.004596841585982825,
233
- "SER": 0.0034455761556295324,
234
- "ASN": 0.003964386347543025,
235
- "HIS": 0.0050183478091785656,
236
- "ILE": 0.005078608858017731
 
237
  },
238
  "hellinger_distance_backbone_dihedrals": {
239
- "THR": 0.9254616879109079,
240
- "GLY": 0.937194996715926,
241
- "TRP": 0.9314846450650949,
242
- "GLU": 0.9255974313438345,
243
- "PRO": 0.9387997531459645,
244
- "TYR": 0.9409054826912113,
245
- "ASP": 0.9509286986635082,
246
- "LEU": 0.9165604261247073,
247
- "ALA": 0.918574937448231,
248
- "LYS": 0.9378511710196715,
249
- "ARG": 0.9439573851713248,
250
- "GLN": 0.9202803088636002,
251
- "SER": 0.9146518301738349,
252
- "ASN": 0.9530810134784795,
253
- "HIS": 0.9593186064328311,
254
- "ILE": 0.9238743150161177
 
255
  },
256
  "rmsd_sidechain_dihedrals": {
257
- "THR": 0.07061529629084096,
258
- "TRP": 0.005608556130047726,
259
- "GLU": 0.0006391851681180222,
260
- "PRO": 0.06038395699132046,
261
- "TYR": 0.005514988220749587,
262
- "ASP": 0.004796965639358495,
263
- "LEU": 0.005762312260462308,
264
- "LYS": 7.856151068648723e-05,
265
- "ARG": 6.851808585308579e-05,
266
- "GLN": 0.00046728219804206556,
267
- "SER": 0.05640061157027883,
268
- "ASN": 0.004854546225687344,
269
- "HIS": 0.004969064867397443,
270
- "ILE": 0.005934554314457202
 
271
  },
272
  "hellinger_distance_sidechain_dihedrals": {
273
- "THR": 0.8300844207820506,
274
- "TRP": 0.9798849724677403,
275
- "GLU": 1.0,
276
- "PRO": 0.6867061991806581,
277
- "TYR": 0.938392621581887,
278
- "ASP": 0.9853951306956054,
279
- "LEU": 0.9964765432170088,
280
- "LYS": 1.0,
281
- "ARG": 0.9981860553679553,
282
- "GLN": 0.9943998808792968,
283
- "SER": 0.8209907366667316,
 
284
  "ASN": 1.0,
285
- "HIS": 1.0,
286
- "ILE": 1.0
287
  },
288
  "outliers_ratio_backbone_dihedrals": {
289
- "THR": 0.0,
290
- "GLY": 0.0358974358974359,
291
- "TRP": 0.0,
292
- "GLU": 0.0,
293
- "PRO": 0.20192307692307696,
294
  "TYR": 0.0,
295
  "ASP": 0.0,
296
- "LEU": 0.019230769230769232,
297
- "ALA": 0.0,
 
 
 
 
 
 
298
  "LYS": 0.0,
299
  "ARG": 0.0,
300
- "GLN": 0.0,
301
- "SER": 0.0,
302
- "ASN": 0.19230769230769232,
303
- "HIS": 0.0,
304
- "ILE": 0.0
305
  },
306
  "outliers_ratio_sidechain_dihedrals": {
 
 
 
307
  "THR": 0.0,
308
- "TRP": 0.0,
309
- "GLU": 0.9230769230769231,
310
  "PRO": 0.0,
311
- "TYR": 0.5,
312
- "ASP": 0.21153846153846156,
313
- "LEU": 0.09230769230769231,
314
- "LYS": 0.038461538461538464,
315
- "ARG": 0.028846153846153848,
316
- "GLN": 0.057692307692307696,
317
- "SER": 0.009615384615384616,
318
- "ASN": 0.46153846153846156,
319
- "HIS": 0.0,
320
- "ILE": 0.0
321
  }
322
  }
 
1
  {
2
  "failed": false,
3
+ "score": 0.6522497275321057,
4
  "systems": [
5
  {
6
  "structure_name": "chignolin_1uao_xray",
7
  "rmsd_backbone_dihedrals": {
8
+ "GLY": 0.005208622537206926,
9
+ "TYR": 0.004624360613092532,
10
+ "ASP": 0.005446901389649035,
11
+ "GLU": 0.005001793965159124,
12
+ "THR": 0.003513274764513309,
13
+ "PRO": 0.005624586177145718,
14
+ "TRP": 0.004624360613092531
15
  },
16
  "hellinger_distance_backbone_dihedrals": {
17
+ "GLY": 0.9492788123786144,
18
+ "TYR": 0.9500824807712811,
19
+ "ASP": 0.9539970368045773,
20
+ "GLU": 0.9522994158810006,
21
+ "THR": 0.9085491051121415,
22
+ "PRO": 0.9739765113822841,
23
+ "TRP": 0.9432638344595239
24
  },
25
  "rmsd_sidechain_dihedrals": {
26
+ "TYR": 0.006374257894695412,
27
+ "ASP": 0.005403367858872329,
28
+ "GLU": 0.0005586962218927236,
29
+ "THR": 0.0713815943952567,
30
+ "PRO": 0.05756395979652218,
31
+ "TRP": 0.006381754819244345
32
  },
33
  "outliers_ratio_backbone_dihedrals": {
 
34
  "GLY": 0.0,
 
 
 
35
  "TYR": 0.0,
36
+ "ASP": 0.0,
37
+ "GLU": 0.0,
38
+ "THR": 0.0,
39
+ "PRO": 0.3076923076923077,
40
+ "TRP": 0.0
41
  },
42
  "hellinger_distance_sidechain_dihedrals": {
43
+ "TYR": 0.9531436769212539,
44
+ "ASP": 0.9470512704394146,
45
+ "GLU": 0.9896635494141566,
46
+ "THR": 0.7519447628610576,
47
+ "PRO": 0.6418909362458641,
48
+ "TRP": 1.0
49
  },
50
  "outliers_ratio_sidechain_dihedrals": {
51
+ "TYR": 0.0,
52
+ "ASP": 0.0,
53
+ "GLU": 0.46153846153846156,
54
  "THR": 0.0,
 
 
55
  "PRO": 0.0,
56
+ "TRP": 0.0
 
57
  },
58
  "failed": false
59
  },
60
  {
61
  "structure_name": "trp_cage_2jof_xray",
62
  "rmsd_backbone_dihedrals": {
63
+ "GLY": 0.0028526596128462044,
64
+ "GLN": 0.005416363265198379,
65
+ "TYR": 0.005734743837223998,
66
+ "ALA": 0.004489346158971342,
67
+ "ASP": 0.0047593149679945315,
68
+ "SER": 0.004013267681718646,
69
+ "LEU": 0.005951472309260048,
70
+ "LYS": 0.005233049471888039,
71
+ "ARG": 0.004642260542441215,
72
+ "PRO": 0.0029567541662437824,
73
+ "TRP": 0.005972338775041712
74
  },
75
  "hellinger_distance_backbone_dihedrals": {
76
+ "GLY": 0.9193775326517354,
77
+ "GLN": 0.939034122459975,
78
+ "TYR": 0.9393045488210316,
79
+ "ALA": 0.9493767720375101,
80
+ "ASP": 0.9486456155043352,
81
+ "SER": 0.9147139549072548,
82
+ "LEU": 0.9500824807712811,
83
+ "LYS": 0.9486456155043352,
84
+ "ARG": 0.9539970368045773,
85
+ "PRO": 0.8910333406145992,
86
+ "TRP": 0.9554258541011053
87
  },
88
  "rmsd_sidechain_dihedrals": {
89
+ "GLN": 0.0006209342061095589,
90
+ "TYR": 0.0059085736522066215,
91
+ "ASP": 0.004697853102863501,
92
+ "SER": 0.0812864999187044,
93
+ "LEU": 0.0062176182835805855,
94
+ "LYS": 7.856151068648725e-05,
95
  "ARG": 8.148215745706574e-05,
96
+ "PRO": 0.0549789272881835,
97
+ "TRP": 0.006387371738171707
 
 
 
 
98
  },
99
  "outliers_ratio_backbone_dihedrals": {
100
+ "GLY": 0.02564102564102564,
 
 
 
 
 
101
  "GLN": 0.0,
 
102
  "TYR": 0.0,
103
+ "ALA": 0.0,
104
+ "ASP": 0.0,
105
  "SER": 0.0,
106
+ "LEU": 0.0,
107
+ "LYS": 0.0,
108
+ "ARG": 0.0,
109
+ "PRO": 0.04807692307692308,
110
+ "TRP": 0.0
111
  },
112
  "hellinger_distance_sidechain_dihedrals": {
113
+ "GLN": 1.0,
114
+ "TYR": 1.0,
115
+ "ASP": 0.9944946477814008,
116
+ "SER": 1.0,
117
  "LEU": 1.0,
118
  "LYS": 1.0,
119
  "ARG": 1.0,
120
+ "PRO": 0.6384498592133526,
121
+ "TRP": 0.905732709995028
 
 
 
 
122
  },
123
  "outliers_ratio_sidechain_dihedrals": {
124
+ "GLN": 0.07692307692307693,
125
+ "TYR": 1.0,
126
+ "ASP": 0.23076923076923078,
127
+ "SER": 0.0,
128
  "LEU": 0.0,
129
+ "LYS": 0.34615384615384615,
130
+ "ARG": 0.038461538461538464,
 
 
131
  "PRO": 0.0,
132
+ "TRP": 0.0
 
 
133
  },
134
  "failed": false
135
  },
136
  {
137
+ "structure_name": "villin_capped_solvated",
138
  "rmsd_backbone_dihedrals": {
139
+ "GLY": 0.0038635060078247674,
140
+ "GLN": 0.003982716238217603,
141
+ "ILE": 0.0062297688088745395,
142
+ "ASN": 0.005741970289941524,
143
+ "ASP": 0.006070606427411469,
144
+ "SER": 0.003289732764852089,
145
+ "ALA": 0.002777738790527599,
146
+ "GLU": 0.005285890370765798,
147
+ "LEU": 0.002590373573014344,
148
+ "THR": 0.004034572043637866,
149
+ "LYS": 0.0031075476796633195,
150
+ "PHE": 0.0030581077741414033,
151
+ "MET": 0.0052012559105717475,
152
+ "ARG": 0.00595843591724218,
153
+ "PRO": 0.003674954708248204,
154
+ "TRP": 0.006022600009346604
155
  },
156
  "hellinger_distance_backbone_dihedrals": {
157
+ "GLY": 0.9541415194947908,
158
+ "GLN": 0.9317044554637418,
159
+ "ILE": 0.9364907308152591,
160
+ "ASN": 0.9402339939688578,
161
+ "ASP": 0.9602635257680942,
162
+ "SER": 0.8969706810603162,
163
+ "ALA": 0.8731257061018952,
164
+ "GLU": 0.9363844675316284,
165
+ "LEU": 0.8895369253339449,
166
+ "THR": 0.910314891991833,
167
+ "LYS": 0.9021287582101751,
168
+ "PHE": 0.8859739023833566,
169
+ "MET": 0.9410256129248029,
170
+ "ARG": 0.9554258541011053,
171
+ "PRO": 0.9351847906287203,
172
+ "TRP": 0.9361242707238981
173
  },
174
  "rmsd_sidechain_dihedrals": {
175
+ "GLN": 0.0003417410397762385,
176
+ "ILE": 0.0055213410599773425,
177
+ "ASN": 0.004473960571948201,
178
+ "ASP": 0.0051865216528617876,
179
+ "SER": 0.05116974882942335,
180
+ "GLU": 0.0004064830124879413,
181
+ "LEU": 0.004572449871827438,
182
+ "THR": 0.0633805492015809,
183
+ "LYS": 4.018277918660003e-05,
184
+ "PHE": 0.003244628393549683,
185
+ "MET": 0.0005796106266189772,
186
+ "ARG": 7.852368561646202e-05,
187
+ "PRO": 0.05296904682080409,
188
+ "TRP": 0.007800329337163573
189
  },
190
  "outliers_ratio_backbone_dihedrals": {
191
+ "GLY": 0.0,
192
+ "GLN": 0.01282051282051282,
193
+ "ILE": 0.0,
194
+ "ASN": 0.0,
195
+ "ASP": 0.0,
196
+ "SER": 0.0,
197
+ "ALA": 0.019230769230769232,
198
+ "GLU": 0.0,
199
+ "LEU": 0.0,
200
  "THR": 0.0,
201
+ "LYS": 0.0,
202
+ "PHE": 0.009615384615384616,
203
+ "MET": 0.0,
204
  "ARG": 0.0,
205
+ "PRO": 0.3269230769230769,
206
+ "TRP": 0.0
 
 
 
207
  },
208
  "hellinger_distance_sidechain_dihedrals": {
209
+ "GLN": 0.9950136954930803,
 
 
 
 
210
  "ILE": 1.0,
211
+ "ASN": 1.0,
212
+ "ASP": 1.0,
213
+ "SER": 0.7773218612504249,
214
+ "GLU": 0.9942179991581861,
215
+ "LEU": 1.0,
216
+ "THR": 0.8206360937585746,
217
+ "LYS": 0.9984358764857011,
218
+ "PHE": 0.9694774796280902,
219
+ "MET": 0.9806120287085538,
220
+ "ARG": 1.0,
221
+ "PRO": 0.6656540320793998,
222
+ "TRP": 1.0
223
  },
224
  "outliers_ratio_sidechain_dihedrals": {
225
+ "GLN": 0.11538461538461539,
226
+ "ILE": 0.038461538461538464,
227
+ "ASN": 0.38461538461538464,
228
+ "ASP": 0.19230769230769232,
229
+ "SER": 0.0,
230
+ "GLU": 0.5192307692307693,
231
+ "LEU": 0.27884615384615385,
232
  "THR": 0.0,
233
+ "LYS": 0.057692307692307696,
234
+ "PHE": 0.7019230769230769,
235
+ "MET": 0.11538461538461539,
236
+ "ARG": 0.0,
237
  "PRO": 0.0,
238
+ "TRP": 0.0
239
  },
240
  "failed": false
241
  }
242
  ],
243
  "exploded_systems": [],
244
+ "rmsd_backbone_total": 0.0046517828181121615,
245
+ "hellinger_distance_backbone_total": 0.9310666916487578,
246
+ "rmsd_sidechain_total": 0.01514610220803783,
247
+ "hellinger_distance_sidechain_total": 0.9458690723061788,
248
+ "outliers_ratio_backbone_total": 0.015397184514831574,
249
+ "outliers_ratio_sidechain_total": 0.18856837606837606,
250
  "rmsd_backbone_dihedrals": {
251
+ "GLY": 0.0039749293859592996,
252
+ "TYR": 0.005179552225158265,
253
+ "ASP": 0.005425607595018345,
254
+ "GLU": 0.005143842167962461,
255
+ "THR": 0.0037739234040755874,
256
+ "PRO": 0.004085431683879235,
257
+ "TRP": 0.005539766465826949,
258
+ "GLN": 0.004699539751707991,
259
+ "ALA": 0.0036335424747494707,
260
+ "SER": 0.0036515002232853674,
261
+ "LEU": 0.004270922941137196,
262
+ "LYS": 0.004170298575775679,
263
+ "ARG": 0.005300348229841698,
264
+ "ILE": 0.0062297688088745395,
265
+ "ASN": 0.005741970289941524,
266
+ "PHE": 0.0030581077741414033,
267
+ "MET": 0.0052012559105717475
268
  },
269
  "hellinger_distance_backbone_dihedrals": {
270
+ "GLY": 0.9409326215083801,
271
+ "TYR": 0.9446935147961564,
272
+ "ASP": 0.9543020593590023,
273
+ "GLU": 0.9443419417063146,
274
+ "THR": 0.9094319985519872,
275
+ "PRO": 0.9333982142085345,
276
+ "TRP": 0.9449379864281756,
277
+ "GLN": 0.9353692889618583,
278
+ "ALA": 0.9112512390697027,
279
+ "SER": 0.9058423179837856,
280
+ "LEU": 0.919809703052613,
281
+ "LYS": 0.9253871868572552,
282
+ "ARG": 0.9547114454528413,
283
+ "ILE": 0.9364907308152591,
284
+ "ASN": 0.9402339939688578,
285
+ "PHE": 0.8859739023833566,
286
+ "MET": 0.9410256129248029
287
  },
288
  "rmsd_sidechain_dihedrals": {
289
+ "TYR": 0.006141415773451017,
290
+ "ASP": 0.005095914204865873,
291
+ "GLU": 0.00048258961719033243,
292
+ "THR": 0.06738107179841879,
293
+ "PRO": 0.05517064463516993,
294
+ "TRP": 0.006856485298193209,
295
+ "GLN": 0.0004813376229428987,
296
+ "SER": 0.06622812437406388,
297
+ "LEU": 0.005395034077704012,
298
+ "LYS": 5.937214493654364e-05,
299
+ "ARG": 8.000292153676389e-05,
300
+ "ILE": 0.0055213410599773425,
301
+ "ASN": 0.004473960571948201,
302
+ "PHE": 0.003244628393549683,
303
+ "MET": 0.0005796106266189772
304
  },
305
  "hellinger_distance_sidechain_dihedrals": {
306
+ "TYR": 0.976571838460627,
307
+ "ASP": 0.9805153060736052,
308
+ "GLU": 0.9919407742861713,
309
+ "THR": 0.7862904283098161,
310
+ "PRO": 0.6486649425128722,
311
+ "TRP": 0.9685775699983427,
312
+ "GLN": 0.9975068477465401,
313
+ "SER": 0.8886609306252125,
314
+ "LEU": 1.0,
315
+ "LYS": 0.9992179382428505,
316
+ "ARG": 1.0,
317
+ "ILE": 1.0,
318
  "ASN": 1.0,
319
+ "PHE": 0.9694774796280902,
320
+ "MET": 0.9806120287085538
321
  },
322
  "outliers_ratio_backbone_dihedrals": {
323
+ "GLY": 0.008547008547008546,
 
 
 
 
324
  "TYR": 0.0,
325
  "ASP": 0.0,
326
+ "GLU": 0.0,
327
+ "THR": 0.0,
328
+ "PRO": 0.22756410256410256,
329
+ "TRP": 0.0,
330
+ "GLN": 0.00641025641025641,
331
+ "ALA": 0.009615384615384616,
332
+ "SER": 0.0,
333
+ "LEU": 0.0,
334
  "LYS": 0.0,
335
  "ARG": 0.0,
336
+ "ILE": 0.0,
337
+ "ASN": 0.0,
338
+ "PHE": 0.009615384615384616,
339
+ "MET": 0.0
 
340
  },
341
  "outliers_ratio_sidechain_dihedrals": {
342
+ "TYR": 0.5,
343
+ "ASP": 0.14102564102564105,
344
+ "GLU": 0.4903846153846154,
345
  "THR": 0.0,
 
 
346
  "PRO": 0.0,
347
+ "TRP": 0.0,
348
+ "GLN": 0.09615384615384616,
349
+ "SER": 0.0,
350
+ "LEU": 0.13942307692307693,
351
+ "LYS": 0.20192307692307693,
352
+ "ARG": 0.019230769230769232,
353
+ "ILE": 0.038461538461538464,
354
+ "ASN": 0.38461538461538464,
355
+ "PHE": 0.7019230769230769,
356
+ "MET": 0.11538461538461539
357
  }
358
  }
MACE-OFF_ext/scaling/result.json DELETED
@@ -1,124 +0,0 @@
1
- {
2
- "score": null,
3
- "structure_names": [
4
- "71_1jrs_leupeptin",
5
- "121_1ay3",
6
- "138_1uao_chignolin",
7
- "168_1p79_RNA",
8
- "634_5kgz",
9
- "1061_7ci3",
10
- "1432_1ab7",
11
- "1818_1bip",
12
- "2301_1a5e",
13
- "2803_1a7m",
14
- "3346_2bqv",
15
- "5990_1j7h_atoms_removed",
16
- "6713_1vsq"
17
- ],
18
- "structures": [
19
- {
20
- "structure_name": "71_1jrs_leupeptin",
21
- "num_atoms": 71,
22
- "num_steps": 1000,
23
- "num_episodes": 5,
24
- "average_episode_time": 89.42303546052426,
25
- "average_step_time": 0.4471151773026213
26
- },
27
- {
28
- "structure_name": "121_1ay3",
29
- "num_atoms": 121,
30
- "num_steps": 1000,
31
- "num_episodes": 5,
32
- "average_episode_time": 10.431047530844808,
33
- "average_step_time": 0.052155237654224036
34
- },
35
- {
36
- "structure_name": "138_1uao_chignolin",
37
- "num_atoms": 138,
38
- "num_steps": 1000,
39
- "num_episodes": 5,
40
- "average_episode_time": 10.77038111537695,
41
- "average_step_time": 0.05385190557688475
42
- },
43
- {
44
- "structure_name": "168_1p79_RNA",
45
- "num_atoms": 168,
46
- "num_steps": 1000,
47
- "num_episodes": 5,
48
- "average_episode_time": 11.6373210279271,
49
- "average_step_time": 0.0581866051396355
50
- },
51
- {
52
- "structure_name": "634_5kgz",
53
- "num_atoms": 634,
54
- "num_steps": 1000,
55
- "num_episodes": 5,
56
- "average_episode_time": 62.96860385965556,
57
- "average_step_time": 0.3148430192982778
58
- },
59
- {
60
- "structure_name": "1061_7ci3",
61
- "num_atoms": 1061,
62
- "num_steps": 1000,
63
- "num_episodes": 5,
64
- "average_episode_time": 141.84736520051956,
65
- "average_step_time": 0.7092368260025979
66
- },
67
- {
68
- "structure_name": "1432_1ab7",
69
- "num_atoms": 1432,
70
- "num_steps": 1000,
71
- "num_episodes": 5,
72
- "average_episode_time": 207.84352073911577,
73
- "average_step_time": 1.039217603695579
74
- },
75
- {
76
- "structure_name": "1818_1bip",
77
- "num_atoms": 1818,
78
- "num_steps": 1000,
79
- "num_episodes": 5,
80
- "average_episode_time": 150.6546319341287,
81
- "average_step_time": 0.7532731596706435
82
- },
83
- {
84
- "structure_name": "2301_1a5e",
85
- "num_atoms": 2301,
86
- "num_steps": 1000,
87
- "num_episodes": 5,
88
- "average_episode_time": 172.36486242339015,
89
- "average_step_time": 0.8618243121169508
90
- },
91
- {
92
- "structure_name": "2803_1a7m",
93
- "num_atoms": 2803,
94
- "num_steps": 1000,
95
- "num_episodes": 5,
96
- "average_episode_time": 245.56455979403108,
97
- "average_step_time": 1.2278227989701553
98
- },
99
- {
100
- "structure_name": "3346_2bqv",
101
- "num_atoms": 3346,
102
- "num_steps": 1000,
103
- "num_episodes": 5,
104
- "average_episode_time": 358.79121036920696,
105
- "average_step_time": 1.793956051846035
106
- },
107
- {
108
- "structure_name": "5990_1j7h_atoms_removed",
109
- "num_atoms": 5990,
110
- "num_steps": 1000,
111
- "num_episodes": 5,
112
- "average_episode_time": 409.12231126241386,
113
- "average_step_time": 2.0456115563120694
114
- },
115
- {
116
- "structure_name": "6713_1vsq",
117
- "num_atoms": 6713,
118
- "num_steps": 1000,
119
- "num_episodes": 5,
120
- "average_episode_time": 478.5359396021813,
121
- "average_step_time": 2.3926796980109066
122
- }
123
- ]
124
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
MACE-OFF_ext/score.json CHANGED
@@ -1,16 +1,21 @@
1
  {
2
- "reference_geometry_stability": 0.908057277765991,
3
- "water_radial_distribution": 0.7819332673805579,
4
- "tautomers": 0.0759720808377066,
5
- "noncovalent_interactions": 0.7016510413673024,
6
- "reactivity": 0.27994886787236645,
7
- "dihedral_scan": 0.6594322815736302,
8
- "folding_stability": 0.5283705759545391,
9
- "sampling": 0.7085618979568357,
10
- "ring_planarity": 0.9939567629914084,
11
  "bond_length_distribution": 1.0,
12
- "solvent_radial_distribution": 0.898713378685734,
13
- "conformer_selection": 0.2048246523648094,
 
 
 
 
 
 
 
 
 
 
 
14
  "stability": 1.0,
15
- "overall_score": 0.6724170834423754
 
 
 
16
  }
 
1
  {
 
 
 
 
 
 
 
 
 
2
  "bond_length_distribution": 1.0,
3
+ "conformer_selection": 0.9009114981968529,
4
+ "dihedral_scan": 0.6595068447993049,
5
+ "folding_stability": 0.7903012802999698,
6
+ "inference_speed": 0.052756260475223665,
7
+ "noncovalent_interactions": 0.5501725397958114,
8
+ "nudged_elastic_band": 0.18,
9
+ "nve_energy_conservation": 1.0,
10
+ "reactivity": 0.27994558442718576,
11
+ "reference_geometry_stability": 1.0,
12
+ "ring_planarity": 0.9950036698477152,
13
+ "sampling": 0.6522497275321057,
14
+ "solvent_density": 0.5625459411894842,
15
+ "solvent_radial_distribution": 0.9252198126570148,
16
  "stability": 1.0,
17
+ "tautomers": 0.07810140110493814,
18
+ "water_density": 0.43818053941887536,
19
+ "water_radial_distribution": 0.5810416805685237,
20
+ "overall_score": 0.6469964877951669
21
  }
MACE-OFF_ext/solvent_density/result.json ADDED
@@ -0,0 +1,3045 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.5625459411894842,
4
+ "structure_names": [
5
+ "CCl4",
6
+ "methanol",
7
+ "acetonitrile"
8
+ ],
9
+ "structures": [
10
+ {
11
+ "structure_name": "CCl4",
12
+ "densities": [
13
+ 1.5726563930511475,
14
+ 1.5159616470336914,
15
+ 1.5168330669403076,
16
+ 1.5099084377288818,
17
+ 1.5363142490386963,
18
+ 1.5159879922866821,
19
+ 1.5330071449279785,
20
+ 1.4928662776947021,
21
+ 1.5163925886154175,
22
+ 1.469650149345398,
23
+ 1.482337474822998,
24
+ 1.5064131021499634,
25
+ 1.4781544208526611,
26
+ 1.4709211587905884,
27
+ 1.5051504373550415,
28
+ 1.5002596378326416,
29
+ 1.4498413801193237,
30
+ 1.459385871887207,
31
+ 1.411939263343811,
32
+ 1.3923367261886597,
33
+ 1.3421839475631714,
34
+ 1.3021129369735718,
35
+ 1.3395429849624634,
36
+ 1.3098405599594116,
37
+ 1.3218560218811035,
38
+ 1.2686443328857422,
39
+ 1.255881428718567,
40
+ 1.248187780380249,
41
+ 1.296492099761963,
42
+ 1.2538337707519531,
43
+ 1.2223708629608154,
44
+ 1.2260470390319824,
45
+ 1.207237958908081,
46
+ 1.152570366859436,
47
+ 1.1453890800476074,
48
+ 1.1247708797454834,
49
+ 1.0820618867874146,
50
+ 1.0103514194488525,
51
+ 1.012306809425354,
52
+ 0.9683826565742493,
53
+ 0.9891113638877869,
54
+ 0.9785153865814209,
55
+ 0.9395968317985535,
56
+ 0.9586242437362671,
57
+ 0.9065101146697998,
58
+ 0.9146839380264282,
59
+ 0.7955286502838135,
60
+ 0.7279501557350159,
61
+ 0.7504835724830627,
62
+ 0.6854630708694458,
63
+ 0.6734254956245422,
64
+ 0.6548594832420349,
65
+ 0.6240309476852417,
66
+ 0.5760201811790466,
67
+ 0.5546102523803711,
68
+ 0.5515179634094238,
69
+ 0.5087717175483704,
70
+ 0.5014342069625854,
71
+ 0.4580589532852173,
72
+ 0.44056689739227295,
73
+ 0.42573174834251404,
74
+ 0.3907169699668884,
75
+ 0.3900690972805023,
76
+ 0.37381476163864136,
77
+ 0.33831045031547546,
78
+ 0.32778120040893555,
79
+ 0.3061724901199341,
80
+ 0.2973289489746094,
81
+ 0.2819739282131195,
82
+ 0.24636587500572205,
83
+ 0.2285395711660385,
84
+ 0.22519519925117493,
85
+ 0.20864619314670563,
86
+ 0.19917331635951996,
87
+ 0.19274240732192993,
88
+ 0.18526940047740936,
89
+ 0.1723720133304596,
90
+ 0.16412149369716644,
91
+ 0.15837298333644867,
92
+ 0.1559259295463562,
93
+ 0.14305713772773743,
94
+ 0.1406455785036087,
95
+ 0.13943174481391907,
96
+ 0.12690933048725128,
97
+ 0.11867265403270721,
98
+ 0.1051713153719902,
99
+ 0.09442445635795593,
100
+ 0.08606486767530441,
101
+ 0.08300307393074036,
102
+ 0.07748370617628098,
103
+ 0.07207567989826202,
104
+ 0.06348579376935959,
105
+ 0.057754624634981155,
106
+ 0.05316223204135895,
107
+ 0.0510418638586998,
108
+ 0.04968993738293648,
109
+ 0.04488347843289375,
110
+ 0.042753711342811584,
111
+ 0.04069484770298004,
112
+ 0.03791548311710358,
113
+ 0.03396731615066528,
114
+ 0.033481694757938385,
115
+ 0.030933484435081482,
116
+ 0.026793286204338074,
117
+ 0.025188738480210304,
118
+ 0.023017439991235733,
119
+ 0.02048291638493538,
120
+ 0.020649375393986702,
121
+ 0.018286606296896935,
122
+ 0.016386928036808968,
123
+ 0.014607932418584824,
124
+ 0.013769039884209633,
125
+ 0.012091368436813354,
126
+ 0.011929665692150593,
127
+ 0.011565165594220161,
128
+ 0.01114486064761877,
129
+ 0.009762989357113838,
130
+ 0.0088350810110569,
131
+ 0.007954481057822704,
132
+ 0.007903177291154861,
133
+ 0.008421297185122967,
134
+ 0.007068271283060312,
135
+ 0.006785491015762091,
136
+ 0.006355242803692818,
137
+ 0.006549385376274586,
138
+ 0.005684735719114542,
139
+ 0.00630054110661149,
140
+ 0.006078872364014387,
141
+ 0.006682623643428087,
142
+ 0.005859467666596174,
143
+ 0.00581496162340045,
144
+ 0.005882991477847099,
145
+ 0.006691650953143835,
146
+ 0.006154400296509266,
147
+ 0.006937872618436813,
148
+ 0.006290757097303867,
149
+ 0.005871820263564587,
150
+ 0.00591639056801796,
151
+ 0.006723941769450903,
152
+ 0.006793573964387178,
153
+ 0.006175778340548277,
154
+ 0.007444813847541809,
155
+ 0.006061733700335026,
156
+ 0.005916353780776262,
157
+ 0.005739451386034489,
158
+ 0.006355799734592438,
159
+ 0.0054648336954414845,
160
+ 0.006952380295842886,
161
+ 0.006315471604466438,
162
+ 0.007055448368191719,
163
+ 0.005987775046378374,
164
+ 0.0065074097365140915,
165
+ 0.005782884545624256,
166
+ 0.005727976560592651,
167
+ 0.006493645254522562,
168
+ 0.005230682902038097,
169
+ 0.005444298032671213,
170
+ 0.006843340117484331,
171
+ 0.006919892504811287,
172
+ 0.006144724320620298,
173
+ 0.0060920314863324165,
174
+ 0.0056162565015256405,
175
+ 0.006907189730554819,
176
+ 0.006152670830488205,
177
+ 0.0077881901524960995,
178
+ 0.007409853395074606,
179
+ 0.006271023768931627,
180
+ 0.006119387224316597,
181
+ 0.0059617795050144196,
182
+ 0.00736159086227417,
183
+ 0.005216004326939583,
184
+ 0.0065689124166965485,
185
+ 0.007121189963072538,
186
+ 0.007849464192986488,
187
+ 0.008123391307890415,
188
+ 0.0059249140322208405,
189
+ 0.005768935661762953,
190
+ 0.005067565944045782,
191
+ 0.006364333909004927,
192
+ 0.006531476974487305,
193
+ 0.005935357883572578,
194
+ 0.006071750074625015,
195
+ 0.006231625564396381,
196
+ 0.005634318105876446,
197
+ 0.005148220341652632,
198
+ 0.006404269952327013,
199
+ 0.005913855042308569,
200
+ 0.006871459074318409,
201
+ 0.006382063962519169,
202
+ 0.007386402692645788,
203
+ 0.006804943550378084,
204
+ 0.006284086033701897,
205
+ 0.006236806511878967,
206
+ 0.0061549716629087925,
207
+ 0.00701198261231184,
208
+ 0.007146855350583792,
209
+ 0.0067256358452141285,
210
+ 0.006406642496585846,
211
+ 0.006012605968862772,
212
+ 0.006560925394296646,
213
+ 0.006296353880316019,
214
+ 0.00703100161626935,
215
+ 0.007014361675828695,
216
+ 0.005627897102385759,
217
+ 0.006277718581259251,
218
+ 0.00659104622900486,
219
+ 0.008157134987413883,
220
+ 0.006845229770988226,
221
+ 0.006863877177238464,
222
+ 0.007046072278171778,
223
+ 0.006269751116633415,
224
+ 0.006389503832906485,
225
+ 0.006945875473320484,
226
+ 0.005775386933237314,
227
+ 0.007359609007835388,
228
+ 0.0072701419703662395,
229
+ 0.007241067010909319,
230
+ 0.005488665774464607,
231
+ 0.006699587218463421,
232
+ 0.00562032638117671,
233
+ 0.007363063748925924,
234
+ 0.005751885008066893,
235
+ 0.006996677722781897,
236
+ 0.007757224608212709,
237
+ 0.006505912635475397,
238
+ 0.006213972344994545,
239
+ 0.006109531968832016,
240
+ 0.006304888520389795,
241
+ 0.005838189739733934,
242
+ 0.007691754028201103,
243
+ 0.005907533690333366,
244
+ 0.006140698678791523,
245
+ 0.006003970745950937,
246
+ 0.006109964568167925,
247
+ 0.00541333481669426,
248
+ 0.005631120875477791,
249
+ 0.006571103353053331,
250
+ 0.0068335216492414474,
251
+ 0.006452708039432764,
252
+ 0.006266532000154257,
253
+ 0.006557086016982794,
254
+ 0.00949075911194086,
255
+ 0.006853417027741671,
256
+ 0.006850558798760176,
257
+ 0.006526530254632235,
258
+ 0.0060923462733626366,
259
+ 0.006155907176434994,
260
+ 0.007411693688482046,
261
+ 0.006045445799827576,
262
+ 0.0076097603887319565,
263
+ 0.00584807014092803,
264
+ 0.0063385022804141045,
265
+ 0.008814136497676373,
266
+ 0.007549386937171221,
267
+ 0.00700414041057229,
268
+ 0.007150963880121708,
269
+ 0.006406611762940884,
270
+ 0.005325628910213709,
271
+ 0.006911781616508961,
272
+ 0.006936552468687296,
273
+ 0.005285000894218683,
274
+ 0.007139848545193672,
275
+ 0.006088681053370237,
276
+ 0.00728240329772234,
277
+ 0.006754732690751553,
278
+ 0.006120398174971342,
279
+ 0.006303855683654547,
280
+ 0.006417504046112299,
281
+ 0.006509443279355764,
282
+ 0.007012099027633667,
283
+ 0.006138727068901062,
284
+ 0.007320556323975325,
285
+ 0.006324694491922855,
286
+ 0.005504881963133812,
287
+ 0.006410554982721806,
288
+ 0.005641408730298281,
289
+ 0.006118059158325195,
290
+ 0.006169318221509457,
291
+ 0.006340871099382639,
292
+ 0.008713186718523502,
293
+ 0.005403405521064997,
294
+ 0.005489058326929808,
295
+ 0.006831544451415539,
296
+ 0.007134574465453625,
297
+ 0.006694998126477003,
298
+ 0.0046504647471010685,
299
+ 0.006701637990772724,
300
+ 0.006391000933945179,
301
+ 0.006047914735972881,
302
+ 0.00606587715446949,
303
+ 0.005935012362897396,
304
+ 0.006537600886076689,
305
+ 0.005804223939776421,
306
+ 0.0066864569671452045,
307
+ 0.00643885275349021,
308
+ 0.006850786041468382,
309
+ 0.006039749830961227,
310
+ 0.006377163343131542,
311
+ 0.005457994062453508,
312
+ 0.005956166423857212,
313
+ 0.005688556469976902,
314
+ 0.006203761789947748,
315
+ 0.005874671973288059,
316
+ 0.006192633882164955,
317
+ 0.007775206118822098,
318
+ 0.0064809247851371765,
319
+ 0.005253417883068323,
320
+ 0.00693062087520957,
321
+ 0.007022558245807886,
322
+ 0.005919075105339289,
323
+ 0.005860751960426569,
324
+ 0.006596272345632315,
325
+ 0.006128757726401091,
326
+ 0.006940232124179602,
327
+ 0.006036850623786449,
328
+ 0.006357410456985235,
329
+ 0.006392432376742363,
330
+ 0.006790426559746265,
331
+ 0.006358874961733818,
332
+ 0.007341539952903986,
333
+ 0.006021744571626186,
334
+ 0.005314289592206478,
335
+ 0.005189395509660244,
336
+ 0.006291184574365616,
337
+ 0.006610918790102005,
338
+ 0.006700078956782818,
339
+ 0.005439041648060083,
340
+ 0.006178532727062702,
341
+ 0.005763670429587364,
342
+ 0.0057577891275286674,
343
+ 0.005658685229718685,
344
+ 0.006559377536177635,
345
+ 0.005328275728970766,
346
+ 0.006998924072831869,
347
+ 0.005409977398812771,
348
+ 0.005329440347850323,
349
+ 0.006292358972132206,
350
+ 0.006966245360672474,
351
+ 0.006710390094667673,
352
+ 0.005300115328282118,
353
+ 0.006923716980963945,
354
+ 0.005290146917104721,
355
+ 0.006057157181203365,
356
+ 0.006272732745856047,
357
+ 0.005967799108475447,
358
+ 0.0068986606784164906,
359
+ 0.006132693495601416,
360
+ 0.00653515150770545,
361
+ 0.00645759841427207,
362
+ 0.006134815514087677,
363
+ 0.0063493200577795506,
364
+ 0.005743644665926695,
365
+ 0.0064304121769964695,
366
+ 0.007065193727612495,
367
+ 0.006422033533453941,
368
+ 0.007090963888913393,
369
+ 0.0063094282522797585,
370
+ 0.0050221094861626625,
371
+ 0.006078554317355156,
372
+ 0.006272630766034126,
373
+ 0.006732869427651167,
374
+ 0.006824862211942673,
375
+ 0.006290457211434841,
376
+ 0.0059529864229261875,
377
+ 0.008128693327307701,
378
+ 0.006247134879231453,
379
+ 0.006472205743193626,
380
+ 0.006368590984493494,
381
+ 0.006905387155711651,
382
+ 0.006324729882180691,
383
+ 0.006513944361358881,
384
+ 0.006863621063530445,
385
+ 0.00599502632394433,
386
+ 0.0063394480384886265,
387
+ 0.006011212710291147,
388
+ 0.006178467068821192,
389
+ 0.007043543271720409,
390
+ 0.006939314305782318,
391
+ 0.006489771418273449,
392
+ 0.006465000566095114,
393
+ 0.006083058193325996,
394
+ 0.007049406412988901,
395
+ 0.006306538358330727,
396
+ 0.005650315899401903,
397
+ 0.006408784072846174,
398
+ 0.006909844931215048,
399
+ 0.006715618539601564,
400
+ 0.007226766087114811,
401
+ 0.006231619045138359,
402
+ 0.006293685641139746,
403
+ 0.006745569407939911,
404
+ 0.005825863219797611,
405
+ 0.0064335172064602375,
406
+ 0.009010771289467812,
407
+ 0.006792956031858921,
408
+ 0.006127644330263138,
409
+ 0.006278053857386112,
410
+ 0.006104959640651941,
411
+ 0.006615290883928537,
412
+ 0.006817125249654055,
413
+ 0.005450730677694082,
414
+ 0.007574546616524458,
415
+ 0.006386242341250181,
416
+ 0.007277240045368671,
417
+ 0.006326788105070591,
418
+ 0.006353647913783789,
419
+ 0.005638912320137024,
420
+ 0.007279963698238134,
421
+ 0.006020387168973684,
422
+ 0.0067986692301929,
423
+ 0.006130657158792019,
424
+ 0.00800562184303999,
425
+ 0.006334054283797741,
426
+ 0.007533786352723837,
427
+ 0.007777122780680656,
428
+ 0.006100555416196585,
429
+ 0.007749239914119244,
430
+ 0.005978343077003956,
431
+ 0.006528486032038927,
432
+ 0.0064273495227098465,
433
+ 0.005752531345933676,
434
+ 0.006291708443313837,
435
+ 0.00697921821847558,
436
+ 0.006138872820883989,
437
+ 0.005632145795971155,
438
+ 0.006129697430878878,
439
+ 0.005448623094707727,
440
+ 0.006419949699193239,
441
+ 0.007401324342936277,
442
+ 0.007400864269584417,
443
+ 0.006073808763176203,
444
+ 0.006173859350383282,
445
+ 0.006363528314977884,
446
+ 0.0059305401518940926,
447
+ 0.00629568612203002,
448
+ 0.006728727370500565,
449
+ 0.006403304170817137,
450
+ 0.0065365745685994625,
451
+ 0.005805637687444687,
452
+ 0.006078487727791071,
453
+ 0.006172787398099899,
454
+ 0.006495898589491844,
455
+ 0.005499858409166336,
456
+ 0.006238847505301237,
457
+ 0.005615681875497103,
458
+ 0.005889802239835262,
459
+ 0.005444279871881008,
460
+ 0.006027233321219683,
461
+ 0.006707575172185898,
462
+ 0.0056291730143129826,
463
+ 0.006786263082176447,
464
+ 0.006042222958058119,
465
+ 0.006444569211453199,
466
+ 0.005889523774385452,
467
+ 0.008119843900203705,
468
+ 0.007748091593384743,
469
+ 0.007128410506993532,
470
+ 0.006493538152426481,
471
+ 0.005635047797113657,
472
+ 0.005601910874247551,
473
+ 0.006300289649516344,
474
+ 0.0071743447333574295,
475
+ 0.00544267613440752,
476
+ 0.00590068195015192,
477
+ 0.006675679702311754,
478
+ 0.006051343400031328,
479
+ 0.006056786980479956,
480
+ 0.006383429281413555,
481
+ 0.006673138588666916,
482
+ 0.006645574700087309,
483
+ 0.00649334816262126,
484
+ 0.006227756850421429,
485
+ 0.006463201250880957,
486
+ 0.007133069448173046,
487
+ 0.006572149693965912,
488
+ 0.007173545192927122,
489
+ 0.006594907026737928,
490
+ 0.006971587426960468,
491
+ 0.006453176029026508,
492
+ 0.007122432813048363,
493
+ 0.006926374975591898,
494
+ 0.0055297561921179295,
495
+ 0.0067051369696855545,
496
+ 0.008091573603451252,
497
+ 0.006602596957236528,
498
+ 0.006235693581402302,
499
+ 0.006443932186812162,
500
+ 0.008094552904367447,
501
+ 0.0071580614894628525,
502
+ 0.005689636338502169,
503
+ 0.00707748020067811,
504
+ 0.005759500432759523,
505
+ 0.006263262592256069,
506
+ 0.006245673634111881,
507
+ 0.0062384335324168205,
508
+ 0.0072325668297708035,
509
+ 0.0072309221141040325,
510
+ 0.006181815639138222,
511
+ 0.00556024257093668,
512
+ 0.006985853426158428,
513
+ 0.004664696287363768,
514
+ 0.006506668869405985,
515
+ 0.007005145773291588,
516
+ 0.0064585027284920216,
517
+ 0.006306000053882599,
518
+ 0.006191537715494633,
519
+ 0.007870257832109928,
520
+ 0.006386076100170612,
521
+ 0.006138148717582226,
522
+ 0.00587589293718338,
523
+ 0.0069298697635531425,
524
+ 0.006369617767632008,
525
+ 0.005836499854922295,
526
+ 0.005621630232781172,
527
+ 0.006696081720292568,
528
+ 0.00577034056186676,
529
+ 0.006342081353068352,
530
+ 0.005728167947381735,
531
+ 0.006038438994437456,
532
+ 0.007737116422504187,
533
+ 0.005714330356568098,
534
+ 0.006509263068437576,
535
+ 0.007079210132360458,
536
+ 0.0059627266600728035,
537
+ 0.006179798860102892,
538
+ 0.005339711904525757,
539
+ 0.00690994830802083,
540
+ 0.006109255366027355,
541
+ 0.005919643212109804,
542
+ 0.005953995045274496,
543
+ 0.0057603949680924416,
544
+ 0.00585583783686161,
545
+ 0.006901121232658625,
546
+ 0.006848630961030722,
547
+ 0.006923601496964693,
548
+ 0.006559697911143303,
549
+ 0.006250488571822643,
550
+ 0.006821123883128166,
551
+ 0.007169751916080713,
552
+ 0.006871352903544903,
553
+ 0.006865766830742359,
554
+ 0.006163846235722303,
555
+ 0.006414338480681181,
556
+ 0.007111659739166498,
557
+ 0.005633770953863859,
558
+ 0.0061953626573085785,
559
+ 0.006588691379874945,
560
+ 0.007184436544775963,
561
+ 0.005905013531446457,
562
+ 0.006082315929234028,
563
+ 0.005835621617734432,
564
+ 0.005926176905632019,
565
+ 0.0056800986640155315,
566
+ 0.00681147538125515,
567
+ 0.005639725364744663,
568
+ 0.006183716468513012,
569
+ 0.005600661505013704,
570
+ 0.006132303271442652,
571
+ 0.006105339154601097,
572
+ 0.006957581732422113,
573
+ 0.0064974501729011536,
574
+ 0.005813624709844589,
575
+ 0.004966830834746361,
576
+ 0.006533501204103231,
577
+ 0.006901395041495562,
578
+ 0.006377297453582287,
579
+ 0.005760654341429472,
580
+ 0.005698737688362598,
581
+ 0.005298220552504063,
582
+ 0.006613010540604591,
583
+ 0.006165667437016964,
584
+ 0.006659878883510828,
585
+ 0.0057989791966974735,
586
+ 0.006323686800897121,
587
+ 0.006509094499051571,
588
+ 0.0057219103910028934,
589
+ 0.0070697953924536705,
590
+ 0.0056834956631064415,
591
+ 0.006570504512637854,
592
+ 0.006846954580396414,
593
+ 0.006074968725442886,
594
+ 0.006009336560964584,
595
+ 0.0066855791956186295,
596
+ 0.006662813946604729,
597
+ 0.006835270207375288,
598
+ 0.0067262183874845505,
599
+ 0.006482291966676712,
600
+ 0.006380451377481222,
601
+ 0.005140009801834822,
602
+ 0.006192709784954786,
603
+ 0.006574873812496662,
604
+ 0.008058207109570503,
605
+ 0.00639742985367775,
606
+ 0.005790682043880224,
607
+ 0.006923725828528404,
608
+ 0.006427196320146322,
609
+ 0.006491163279861212,
610
+ 0.007714904844760895,
611
+ 0.005525543820112944,
612
+ 0.004984572064131498,
613
+ 0.0075045195408165455,
614
+ 0.006427126470953226,
615
+ 0.00611533410847187,
616
+ 0.00554504431784153,
617
+ 0.006215631030499935,
618
+ 0.006408972665667534,
619
+ 0.00620292080566287,
620
+ 0.00631311722099781,
621
+ 0.006183205172419548,
622
+ 0.0069791581481695175,
623
+ 0.006881868466734886,
624
+ 0.00720982113853097,
625
+ 0.0060705882497131824,
626
+ 0.005922980606555939,
627
+ 0.007084498647600412,
628
+ 0.005342909134924412,
629
+ 0.006701586302369833,
630
+ 0.006272409576922655,
631
+ 0.006104030180722475,
632
+ 0.005882230121642351,
633
+ 0.0054168617352843285,
634
+ 0.006649089977145195,
635
+ 0.0061583323404192924,
636
+ 0.005960310809314251,
637
+ 0.007281043101102114,
638
+ 0.005496725905686617,
639
+ 0.005916685797274113,
640
+ 0.0055879587307572365,
641
+ 0.006491009145975113,
642
+ 0.00602799141779542,
643
+ 0.0066100736148655415,
644
+ 0.006612506229430437,
645
+ 0.005884279031306505,
646
+ 0.00597919337451458,
647
+ 0.006544768810272217,
648
+ 0.006246963515877724,
649
+ 0.006763395853340626,
650
+ 0.0069952853955328465,
651
+ 0.005937873385846615,
652
+ 0.006333173252642155,
653
+ 0.0059721944853663445,
654
+ 0.006438749376684427,
655
+ 0.006450858898460865,
656
+ 0.006537167355418205,
657
+ 0.006686022039502859,
658
+ 0.0063343229703605175,
659
+ 0.00637668976560235,
660
+ 0.005939078982919455,
661
+ 0.006610131356865168,
662
+ 0.005895005073398352,
663
+ 0.0066038803197443485,
664
+ 0.006672336719930172,
665
+ 0.006948206108063459,
666
+ 0.005687857512384653,
667
+ 0.006219927221536636,
668
+ 0.005521652288734913,
669
+ 0.00905696488916874,
670
+ 0.005728483200073242,
671
+ 0.006248983088880777,
672
+ 0.006745400372892618,
673
+ 0.006551931146532297,
674
+ 0.00616772985085845,
675
+ 0.005404893774539232,
676
+ 0.006158220116049051,
677
+ 0.006334173493087292,
678
+ 0.0053403666242957115,
679
+ 0.008562223985791206,
680
+ 0.006167693063616753,
681
+ 0.007115696556866169,
682
+ 0.005674843676388264,
683
+ 0.006084464956074953,
684
+ 0.005342178512364626,
685
+ 0.006425983272492886,
686
+ 0.006510946899652481,
687
+ 0.007297398988157511,
688
+ 0.006934134755283594,
689
+ 0.006643988192081451,
690
+ 0.006231322884559631,
691
+ 0.006695276591926813,
692
+ 0.006022842135280371,
693
+ 0.007087721489369869,
694
+ 0.005834339652210474,
695
+ 0.006708851549774408,
696
+ 0.00797158945351839,
697
+ 0.006012675352394581,
698
+ 0.006843019276857376,
699
+ 0.006614866200834513,
700
+ 0.004927333910018206,
701
+ 0.006283858325332403,
702
+ 0.0055876681581139565,
703
+ 0.007236390840262175,
704
+ 0.00598972849547863,
705
+ 0.006606400012969971,
706
+ 0.006544959731400013,
707
+ 0.0053139179944992065,
708
+ 0.005342911463230848,
709
+ 0.006682548671960831,
710
+ 0.006917659658938646,
711
+ 0.006411177571862936,
712
+ 0.006763204000890255,
713
+ 0.00554228900000453,
714
+ 0.006912800017744303,
715
+ 0.004957337398082018,
716
+ 0.008039056323468685,
717
+ 0.006831333041191101,
718
+ 0.0052947732619941235,
719
+ 0.00576031394302845,
720
+ 0.006476831156760454,
721
+ 0.00620112894102931,
722
+ 0.006881391163915396,
723
+ 0.005745998118072748,
724
+ 0.007036896422505379,
725
+ 0.0066201635636389256,
726
+ 0.006317229475826025,
727
+ 0.005493769887834787,
728
+ 0.007068589795380831,
729
+ 0.00664007943123579,
730
+ 0.008215898647904396,
731
+ 0.006513663567602634,
732
+ 0.006721396930515766,
733
+ 0.0062749022617936134,
734
+ 0.005697958171367645,
735
+ 0.0064058564603328705,
736
+ 0.006797056179493666,
737
+ 0.006608795840293169,
738
+ 0.007258594501763582,
739
+ 0.006903286091983318,
740
+ 0.006335653364658356,
741
+ 0.007494812365621328,
742
+ 0.006939401384443045,
743
+ 0.007664341479539871,
744
+ 0.006046995520591736,
745
+ 0.006409440189599991,
746
+ 0.0064063649624586105,
747
+ 0.0062744105234742165,
748
+ 0.00644281692802906,
749
+ 0.005461574532091618,
750
+ 0.007209977135062218,
751
+ 0.00675886869430542,
752
+ 0.007097767200320959,
753
+ 0.006776122841984034,
754
+ 0.006533188279718161,
755
+ 0.0052826073952019215,
756
+ 0.007114441134035587,
757
+ 0.0066239251755177975,
758
+ 0.00751153938472271,
759
+ 0.006533999461680651,
760
+ 0.007688852027058601,
761
+ 0.006637191399931908,
762
+ 0.006288812030106783,
763
+ 0.0066474913619458675,
764
+ 0.0088042002171278,
765
+ 0.006631023716181517,
766
+ 0.004695662297308445,
767
+ 0.006360980216413736,
768
+ 0.007459505461156368,
769
+ 0.005854969844222069,
770
+ 0.006212721113115549,
771
+ 0.00597568042576313,
772
+ 0.006001724395900965,
773
+ 0.005235477350652218,
774
+ 0.005903818644583225,
775
+ 0.006102269981056452,
776
+ 0.006660790182650089,
777
+ 0.006505351979285479,
778
+ 0.007000957615673542,
779
+ 0.005544072948396206,
780
+ 0.006189309060573578,
781
+ 0.006538525223731995,
782
+ 0.006555414758622646,
783
+ 0.005371676757931709,
784
+ 0.006069518160074949,
785
+ 0.006246055010706186,
786
+ 0.006210189312696457,
787
+ 0.006805928889662027,
788
+ 0.006365673616528511,
789
+ 0.007290965877473354,
790
+ 0.005743110552430153,
791
+ 0.006937482859939337,
792
+ 0.006538362707942724,
793
+ 0.007297091651707888,
794
+ 0.0071977293118834496,
795
+ 0.0061500947922468185,
796
+ 0.006573324091732502,
797
+ 0.0063106161542236805,
798
+ 0.006220565643161535,
799
+ 0.006131449248641729,
800
+ 0.006377722602337599,
801
+ 0.006241913419216871,
802
+ 0.0069459835067391396,
803
+ 0.007604079321026802,
804
+ 0.006938529666513205,
805
+ 0.006253573577851057,
806
+ 0.006712930276989937,
807
+ 0.006546372547745705,
808
+ 0.006089686416089535,
809
+ 0.005893280729651451,
810
+ 0.006845634896308184,
811
+ 0.007056725677102804,
812
+ 0.007438989821821451,
813
+ 0.006565585266798735,
814
+ 0.0067306822165846825,
815
+ 0.006556805223226547,
816
+ 0.007085083518177271,
817
+ 0.007009123917669058,
818
+ 0.005729100201278925,
819
+ 0.006249495316296816,
820
+ 0.005783429369330406,
821
+ 0.007442079018801451,
822
+ 0.00695517985150218,
823
+ 0.007744064554572105,
824
+ 0.0058775669895112514,
825
+ 0.006691683549433947,
826
+ 0.0051027704030275345,
827
+ 0.007461564149707556,
828
+ 0.0070652649737894535,
829
+ 0.006954867392778397,
830
+ 0.006295603699982166,
831
+ 0.006960985716432333,
832
+ 0.006970078218728304,
833
+ 0.0065058148466050625,
834
+ 0.006866407115012407,
835
+ 0.00683051161468029,
836
+ 0.007087032310664654,
837
+ 0.005960396025329828,
838
+ 0.0059190778993070126,
839
+ 0.006390097551047802,
840
+ 0.005923460237681866,
841
+ 0.005657527130097151,
842
+ 0.007613157853484154,
843
+ 0.006120923440903425,
844
+ 0.005921794567257166,
845
+ 0.0066949911415576935,
846
+ 0.006538708694279194,
847
+ 0.006888746749609709,
848
+ 0.006141428370028734,
849
+ 0.005853488575667143,
850
+ 0.005375210661441088,
851
+ 0.006642320659011602,
852
+ 0.007214747369289398,
853
+ 0.005816951859742403,
854
+ 0.006788919679820538,
855
+ 0.005396418739110231,
856
+ 0.007527162320911884,
857
+ 0.00600961409509182,
858
+ 0.006029335781931877,
859
+ 0.006339474115520716,
860
+ 0.006740245968103409,
861
+ 0.006321764085441828,
862
+ 0.005163475405424833,
863
+ 0.006179031450301409,
864
+ 0.006114627700299025,
865
+ 0.006937673781067133,
866
+ 0.005888839717954397,
867
+ 0.007551649119704962,
868
+ 0.006545928306877613,
869
+ 0.006593848578631878,
870
+ 0.006891204044222832,
871
+ 0.0061500780284404755,
872
+ 0.0065226168371737,
873
+ 0.006781257223337889,
874
+ 0.006260547786951065,
875
+ 0.0059074885211884975,
876
+ 0.006668863818049431,
877
+ 0.006262617185711861,
878
+ 0.005976674612611532,
879
+ 0.006768711842596531,
880
+ 0.0066359760239720345,
881
+ 0.006650534924119711,
882
+ 0.005675940774381161,
883
+ 0.006885388866066933,
884
+ 0.007275909651070833,
885
+ 0.007050332613289356,
886
+ 0.007139476016163826,
887
+ 0.005219039507210255,
888
+ 0.007499228231608868,
889
+ 0.0063174134120345116,
890
+ 0.006347206421196461,
891
+ 0.006327110808342695,
892
+ 0.0071280337870121,
893
+ 0.006114473100751638,
894
+ 0.007751410827040672,
895
+ 0.0064451186917722225,
896
+ 0.007458837237209082,
897
+ 0.005845391657203436,
898
+ 0.007099330425262451,
899
+ 0.0050083366222679615,
900
+ 0.006825256161391735,
901
+ 0.004776441492140293,
902
+ 0.007837789133191109,
903
+ 0.0055608563125133514,
904
+ 0.008122052997350693,
905
+ 0.007751732133328915,
906
+ 0.006873040460050106,
907
+ 0.006591401994228363,
908
+ 0.004501856863498688,
909
+ 0.006427312735468149,
910
+ 0.005747942253947258,
911
+ 0.006758094299584627,
912
+ 0.006031801924109459,
913
+ 0.0064178514294326305,
914
+ 0.007112875580787659,
915
+ 0.00605438370257616,
916
+ 0.0060009765438735485,
917
+ 0.005843011662364006,
918
+ 0.006902316119521856,
919
+ 0.006693982053548098,
920
+ 0.006756902206689119,
921
+ 0.006118027027696371,
922
+ 0.006737861782312393,
923
+ 0.00630580959841609,
924
+ 0.005877902265638113,
925
+ 0.005368491634726524,
926
+ 0.00725917611271143,
927
+ 0.006347649730741978,
928
+ 0.0053712609224021435,
929
+ 0.006575616542249918,
930
+ 0.0054407669231295586,
931
+ 0.005619047675281763,
932
+ 0.0065367273055016994,
933
+ 0.005567658226937056,
934
+ 0.006730642635375261,
935
+ 0.006430497858673334,
936
+ 0.006257066037505865,
937
+ 0.005676976405084133,
938
+ 0.0059859538450837135,
939
+ 0.00583616690710187,
940
+ 0.005831275600939989,
941
+ 0.006457301788032055,
942
+ 0.005857985932379961,
943
+ 0.005386714823544025,
944
+ 0.00589472521096468,
945
+ 0.006164981052279472,
946
+ 0.007056469097733498,
947
+ 0.006727034226059914,
948
+ 0.006775476969778538,
949
+ 0.007615013513714075,
950
+ 0.006669463589787483,
951
+ 0.005870852619409561,
952
+ 0.005967400036752224,
953
+ 0.005341693758964539,
954
+ 0.006381445564329624,
955
+ 0.007137158885598183,
956
+ 0.006071996409446001,
957
+ 0.006763392593711615,
958
+ 0.00587780075147748,
959
+ 0.007135437335819006,
960
+ 0.007246045861393213,
961
+ 0.006597572006285191,
962
+ 0.00585802411660552,
963
+ 0.005734805017709732,
964
+ 0.0059679122641682625,
965
+ 0.005578565411269665,
966
+ 0.005898317322134972,
967
+ 0.00661805085837841,
968
+ 0.005167446099221706,
969
+ 0.005886543542146683,
970
+ 0.006579256150871515,
971
+ 0.005592076573520899,
972
+ 0.005647458601742983,
973
+ 0.006785200443118811,
974
+ 0.005774377845227718,
975
+ 0.007278442848473787,
976
+ 0.00655806390568614,
977
+ 0.006029972340911627,
978
+ 0.005295875947922468,
979
+ 0.0057162027806043625,
980
+ 0.0059570372104644775,
981
+ 0.006993633694946766,
982
+ 0.006417378317564726,
983
+ 0.007956950925290585,
984
+ 0.006138950120657682,
985
+ 0.005753831006586552,
986
+ 0.005828402005136013,
987
+ 0.007391753140836954,
988
+ 0.005981973372399807,
989
+ 0.007777287159115076,
990
+ 0.007020380813628435,
991
+ 0.006796896457672119,
992
+ 0.006760545540601015,
993
+ 0.00682085333392024,
994
+ 0.00558084063231945,
995
+ 0.006554037798196077,
996
+ 0.005940859671682119,
997
+ 0.006003959570080042,
998
+ 0.006832395680248737,
999
+ 0.007477153092622757,
1000
+ 0.006630156189203262,
1001
+ 0.00734812393784523,
1002
+ 0.005533833522349596,
1003
+ 0.005965519230812788,
1004
+ 0.006897070910781622,
1005
+ 0.006709141191095114,
1006
+ 0.007617494091391563,
1007
+ 0.005961241666227579,
1008
+ 0.006123535800725222,
1009
+ 0.005827221088111401,
1010
+ 0.007460711058229208,
1011
+ 0.005913161672651768,
1012
+ 0.006332746706902981,
1013
+ 0.005889964755624533
1014
+ ],
1015
+ "average_density": 0.0064209154807031155,
1016
+ "density_deviation": 1.587579084519297,
1017
+ "reference_density": 1.594,
1018
+ "failed": false,
1019
+ "score": 0.007598084440298527
1020
+ },
1021
+ {
1022
+ "structure_name": "methanol",
1023
+ "densities": [
1024
+ 0.7042711973190308,
1025
+ 0.7235068678855896,
1026
+ 0.7285695672035217,
1027
+ 0.740817129611969,
1028
+ 0.7510533928871155,
1029
+ 0.7261627912521362,
1030
+ 0.7382382154464722,
1031
+ 0.7420215606689453,
1032
+ 0.7651938199996948,
1033
+ 0.7692785263061523,
1034
+ 0.7581808567047119,
1035
+ 0.769239068031311,
1036
+ 0.7857843637466431,
1037
+ 0.7838233709335327,
1038
+ 0.7810259461402893,
1039
+ 0.7900088429450989,
1040
+ 0.7846837043762207,
1041
+ 0.791898787021637,
1042
+ 0.8060036301612854,
1043
+ 0.7980569005012512,
1044
+ 0.8010053038597107,
1045
+ 0.7909964919090271,
1046
+ 0.8131240010261536,
1047
+ 0.7994195222854614,
1048
+ 0.7971190214157104,
1049
+ 0.8130786418914795,
1050
+ 0.812384307384491,
1051
+ 0.8104872107505798,
1052
+ 0.834875762462616,
1053
+ 0.8417375683784485,
1054
+ 0.8272273540496826,
1055
+ 0.8475449681282043,
1056
+ 0.8385626077651978,
1057
+ 0.8339185118675232,
1058
+ 0.8617664575576782,
1059
+ 0.865426242351532,
1060
+ 0.8749107718467712,
1061
+ 0.859591007232666,
1062
+ 0.881904125213623,
1063
+ 0.8592477440834045,
1064
+ 0.8560373783111572,
1065
+ 0.8407094478607178,
1066
+ 0.8485795259475708,
1067
+ 0.8787198066711426,
1068
+ 0.8548763394355774,
1069
+ 0.8660830855369568,
1070
+ 0.8141050338745117,
1071
+ 0.8188726902008057,
1072
+ 0.8283110857009888,
1073
+ 0.7934611439704895,
1074
+ 0.8202295303344727,
1075
+ 0.8105253577232361,
1076
+ 0.8177652955055237,
1077
+ 0.8191691637039185,
1078
+ 0.832395613193512,
1079
+ 0.8322814106941223,
1080
+ 0.8227664232254028,
1081
+ 0.8428787589073181,
1082
+ 0.820309579372406,
1083
+ 0.8247703909873962,
1084
+ 0.8495096564292908,
1085
+ 0.8297960758209229,
1086
+ 0.847720742225647,
1087
+ 0.8393569588661194,
1088
+ 0.8207415342330933,
1089
+ 0.8425312042236328,
1090
+ 0.8200089335441589,
1091
+ 0.848207950592041,
1092
+ 0.8579702377319336,
1093
+ 0.8474318981170654,
1094
+ 0.8494775295257568,
1095
+ 0.867742657661438,
1096
+ 0.8359344005584717,
1097
+ 0.8345705270767212,
1098
+ 0.8266965746879578,
1099
+ 0.8191341757774353,
1100
+ 0.7977679967880249,
1101
+ 0.7949810028076172,
1102
+ 0.8257306814193726,
1103
+ 0.826183021068573,
1104
+ 0.7864969372749329,
1105
+ 0.8018751740455627,
1106
+ 0.8231114745140076,
1107
+ 0.8017226457595825,
1108
+ 0.8127351403236389,
1109
+ 0.8005341291427612,
1110
+ 0.8122093677520752,
1111
+ 0.8177971839904785,
1112
+ 0.8053200840950012,
1113
+ 0.8147708177566528,
1114
+ 0.8234077095985413,
1115
+ 0.8158680200576782,
1116
+ 0.8003146648406982,
1117
+ 0.8124826550483704,
1118
+ 0.8159644603729248,
1119
+ 0.8399490714073181,
1120
+ 0.8176926374435425,
1121
+ 0.8100725412368774,
1122
+ 0.8232386112213135,
1123
+ 0.8101359009742737,
1124
+ 0.7961398363113403,
1125
+ 0.796340823173523,
1126
+ 0.7984955906867981,
1127
+ 0.7953394651412964,
1128
+ 0.7909569144248962,
1129
+ 0.7844842672348022,
1130
+ 0.7763510346412659,
1131
+ 0.7914350032806396,
1132
+ 0.7892298698425293,
1133
+ 0.7786751389503479,
1134
+ 0.7803716659545898,
1135
+ 0.7996272444725037,
1136
+ 0.7832781076431274,
1137
+ 0.8046628832817078,
1138
+ 0.8046337962150574,
1139
+ 0.8005390763282776,
1140
+ 0.7871339321136475,
1141
+ 0.7571053504943848,
1142
+ 0.7581024765968323,
1143
+ 0.7862019538879395,
1144
+ 0.8021668195724487,
1145
+ 0.7932177186012268,
1146
+ 0.7881196737289429,
1147
+ 0.7586275935173035,
1148
+ 0.7552291750907898,
1149
+ 0.7249571084976196,
1150
+ 0.702782154083252,
1151
+ 0.6956217885017395,
1152
+ 0.701317310333252,
1153
+ 0.6993802189826965,
1154
+ 0.7138067483901978,
1155
+ 0.6895402669906616,
1156
+ 0.6893887519836426,
1157
+ 0.6895248889923096,
1158
+ 0.6819424629211426,
1159
+ 0.6753130555152893,
1160
+ 0.6804782152175903,
1161
+ 0.6824091076850891,
1162
+ 0.7197262644767761,
1163
+ 0.703639805316925,
1164
+ 0.710470974445343,
1165
+ 0.7700682878494263,
1166
+ 0.7699484825134277,
1167
+ 0.7807422876358032,
1168
+ 0.784233808517456,
1169
+ 0.7692651748657227,
1170
+ 0.7403417825698853,
1171
+ 0.7649696469306946,
1172
+ 0.7481531500816345,
1173
+ 0.7719540596008301,
1174
+ 0.7497380971908569,
1175
+ 0.7698317766189575,
1176
+ 0.7379482388496399,
1177
+ 0.7429795861244202,
1178
+ 0.7347248196601868,
1179
+ 0.702243983745575,
1180
+ 0.7000282406806946,
1181
+ 0.7076511383056641,
1182
+ 0.7142229676246643,
1183
+ 0.7237256169319153,
1184
+ 0.731355607509613,
1185
+ 0.7083167433738708,
1186
+ 0.7166153192520142,
1187
+ 0.7072259783744812,
1188
+ 0.6970570683479309,
1189
+ 0.7093073129653931,
1190
+ 0.7244309186935425,
1191
+ 0.7232045531272888,
1192
+ 0.7204920649528503,
1193
+ 0.7650854587554932,
1194
+ 0.7632914781570435,
1195
+ 0.7504675388336182,
1196
+ 0.760593056678772,
1197
+ 0.7723548412322998,
1198
+ 0.7825512290000916,
1199
+ 0.7807990908622742,
1200
+ 0.7705613970756531,
1201
+ 0.7637082934379578,
1202
+ 0.7843495607376099,
1203
+ 0.8070873618125916,
1204
+ 0.8052884340286255,
1205
+ 0.8162928223609924,
1206
+ 0.8161662220954895,
1207
+ 0.8068391680717468,
1208
+ 0.7743117213249207,
1209
+ 0.7706165909767151,
1210
+ 0.7830395102500916,
1211
+ 0.7991161346435547,
1212
+ 0.7830183506011963,
1213
+ 0.7703083157539368,
1214
+ 0.8085591793060303,
1215
+ 0.8067280054092407,
1216
+ 0.7813816666603088,
1217
+ 0.754507839679718,
1218
+ 0.788177490234375,
1219
+ 0.7589096426963806,
1220
+ 0.7904742956161499,
1221
+ 0.7754892706871033,
1222
+ 0.7580832242965698,
1223
+ 0.7768628597259521,
1224
+ 0.7825010418891907,
1225
+ 0.7860638499259949,
1226
+ 0.7870777249336243,
1227
+ 0.7975389361381531,
1228
+ 0.7929707169532776,
1229
+ 0.7907922863960266,
1230
+ 0.7950598001480103,
1231
+ 0.8324217796325684,
1232
+ 0.8354552984237671,
1233
+ 0.848147451877594,
1234
+ 0.8370601534843445,
1235
+ 0.8521002531051636,
1236
+ 0.8532979488372803,
1237
+ 0.8342702388763428,
1238
+ 0.8219356536865234,
1239
+ 0.8395746946334839,
1240
+ 0.8557313680648804,
1241
+ 0.8315991759300232,
1242
+ 0.8041311502456665,
1243
+ 0.7793697118759155,
1244
+ 0.8032684326171875,
1245
+ 0.8148122429847717,
1246
+ 0.8077654242515564,
1247
+ 0.8025801777839661,
1248
+ 0.8175117373466492,
1249
+ 0.812201976776123,
1250
+ 0.8072923421859741,
1251
+ 0.817841112613678,
1252
+ 0.8350773453712463,
1253
+ 0.8218910694122314,
1254
+ 0.813261866569519,
1255
+ 0.8097134232521057,
1256
+ 0.8035082221031189,
1257
+ 0.8049266338348389,
1258
+ 0.8066866397857666,
1259
+ 0.7878783941268921,
1260
+ 0.8122963309288025,
1261
+ 0.8193809390068054,
1262
+ 0.8116018772125244,
1263
+ 0.8175801634788513,
1264
+ 0.8214008808135986,
1265
+ 0.8510041832923889,
1266
+ 0.8616306185722351,
1267
+ 0.8760829567909241,
1268
+ 0.855352520942688,
1269
+ 0.8343631029129028,
1270
+ 0.8257806897163391,
1271
+ 0.8214064836502075,
1272
+ 0.8120561838150024,
1273
+ 0.8326001763343811,
1274
+ 0.8118867874145508,
1275
+ 0.803162157535553,
1276
+ 0.802389919757843,
1277
+ 0.8186927437782288,
1278
+ 0.820984423160553,
1279
+ 0.8296606540679932,
1280
+ 0.8253331780433655,
1281
+ 0.8025891184806824,
1282
+ 0.8242501020431519,
1283
+ 0.8453115224838257,
1284
+ 0.823764443397522,
1285
+ 0.8227640986442566,
1286
+ 0.8265082836151123,
1287
+ 0.8381898999214172,
1288
+ 0.8308328986167908,
1289
+ 0.827674925327301,
1290
+ 0.841505765914917,
1291
+ 0.8209577798843384,
1292
+ 0.8212465047836304,
1293
+ 0.8024234771728516,
1294
+ 0.7657130360603333,
1295
+ 0.7650951147079468,
1296
+ 0.7651044130325317,
1297
+ 0.7908497452735901,
1298
+ 0.7932478189468384,
1299
+ 0.7918981313705444,
1300
+ 0.8015753626823425,
1301
+ 0.8279145956039429,
1302
+ 0.8275068998336792,
1303
+ 0.8442425727844238,
1304
+ 0.8240470290184021,
1305
+ 0.8103691935539246,
1306
+ 0.8185568451881409,
1307
+ 0.8164090514183044,
1308
+ 0.8240075707435608,
1309
+ 0.8296858668327332,
1310
+ 0.828677237033844,
1311
+ 0.8241275548934937,
1312
+ 0.8140590786933899,
1313
+ 0.8346121907234192,
1314
+ 0.841279923915863,
1315
+ 0.8673909306526184,
1316
+ 0.883074939250946,
1317
+ 0.8843715190887451,
1318
+ 0.8835005760192871,
1319
+ 0.9019519090652466,
1320
+ 0.8822943568229675,
1321
+ 0.8959285616874695,
1322
+ 0.890434741973877,
1323
+ 0.9078137874603271,
1324
+ 0.8908564448356628,
1325
+ 0.887894332408905,
1326
+ 0.880652666091919,
1327
+ 0.8669732213020325,
1328
+ 0.8813918232917786,
1329
+ 0.8818913102149963,
1330
+ 0.8693042993545532,
1331
+ 0.8680550456047058,
1332
+ 0.8684706091880798,
1333
+ 0.8586544990539551,
1334
+ 0.8541470170021057,
1335
+ 0.8494338393211365,
1336
+ 0.8371292352676392,
1337
+ 0.838993489742279,
1338
+ 0.8519392013549805,
1339
+ 0.8450953960418701,
1340
+ 0.8508804440498352,
1341
+ 0.8407152891159058,
1342
+ 0.8383272290229797,
1343
+ 0.8445451259613037,
1344
+ 0.8150523900985718,
1345
+ 0.7990986704826355,
1346
+ 0.805253803730011,
1347
+ 0.7883777618408203,
1348
+ 0.804209291934967,
1349
+ 0.7853078842163086,
1350
+ 0.7774866223335266,
1351
+ 0.7734795808792114,
1352
+ 0.7849823236465454,
1353
+ 0.7861772179603577,
1354
+ 0.7945778369903564,
1355
+ 0.8020128607749939,
1356
+ 0.7944632768630981,
1357
+ 0.7951598167419434,
1358
+ 0.7889294028282166,
1359
+ 0.7955405116081238,
1360
+ 0.8007956743240356,
1361
+ 0.8005170226097107,
1362
+ 0.7860307097434998,
1363
+ 0.7928286194801331,
1364
+ 0.7869900465011597,
1365
+ 0.7757869362831116,
1366
+ 0.776664137840271,
1367
+ 0.7734410762786865,
1368
+ 0.7756129503250122,
1369
+ 0.7792708277702332,
1370
+ 0.7718064785003662,
1371
+ 0.7635353803634644,
1372
+ 0.7661899328231812,
1373
+ 0.771592378616333,
1374
+ 0.7707299590110779,
1375
+ 0.7731342315673828,
1376
+ 0.7694177031517029,
1377
+ 0.7550264000892639,
1378
+ 0.7620729804039001,
1379
+ 0.7735697031021118,
1380
+ 0.7834450006484985,
1381
+ 0.781467080116272,
1382
+ 0.7859349846839905,
1383
+ 0.7913508415222168,
1384
+ 0.8189383149147034,
1385
+ 0.8190930485725403,
1386
+ 0.8347750902175903,
1387
+ 0.8164158463478088,
1388
+ 0.8231744766235352,
1389
+ 0.8259960412979126,
1390
+ 0.8299466371536255,
1391
+ 0.8256441354751587,
1392
+ 0.8504546880722046,
1393
+ 0.8520330190658569,
1394
+ 0.8432154655456543,
1395
+ 0.8212006092071533,
1396
+ 0.80841064453125,
1397
+ 0.8328951001167297,
1398
+ 0.8107315301895142,
1399
+ 0.8309017419815063,
1400
+ 0.8313668370246887,
1401
+ 0.8410683870315552,
1402
+ 0.8503848910331726,
1403
+ 0.8278003334999084,
1404
+ 0.8222792148590088,
1405
+ 0.8290316462516785,
1406
+ 0.8025404810905457,
1407
+ 0.7916141748428345,
1408
+ 0.7537548542022705,
1409
+ 0.761603057384491,
1410
+ 0.7757654190063477,
1411
+ 0.7764154076576233,
1412
+ 0.7789890170097351,
1413
+ 0.7873751521110535,
1414
+ 0.7947483062744141,
1415
+ 0.7518243789672852,
1416
+ 0.7548128366470337,
1417
+ 0.7452065944671631,
1418
+ 0.7735996246337891,
1419
+ 0.8046266436576843,
1420
+ 0.7871651649475098,
1421
+ 0.7596300840377808,
1422
+ 0.7872523665428162,
1423
+ 0.7776036262512207,
1424
+ 0.7612104415893555,
1425
+ 0.7541548609733582,
1426
+ 0.7511516809463501,
1427
+ 0.7625523209571838,
1428
+ 0.7700048089027405,
1429
+ 0.7659134268760681,
1430
+ 0.7683671116828918,
1431
+ 0.7688177227973938,
1432
+ 0.7809334993362427,
1433
+ 0.7785662412643433,
1434
+ 0.7703392505645752,
1435
+ 0.7736001014709473,
1436
+ 0.7775136232376099,
1437
+ 0.7595053911209106,
1438
+ 0.7916419506072998,
1439
+ 0.7978276610374451,
1440
+ 0.8088628053665161,
1441
+ 0.8155910968780518,
1442
+ 0.824518084526062,
1443
+ 0.8159968256950378,
1444
+ 0.8158898949623108,
1445
+ 0.8143482804298401,
1446
+ 0.8064681887626648,
1447
+ 0.7935324907302856,
1448
+ 0.7891141772270203,
1449
+ 0.7861871719360352,
1450
+ 0.7728803753852844,
1451
+ 0.7916695475578308,
1452
+ 0.8113526701927185,
1453
+ 0.7997453212738037,
1454
+ 0.7753802537918091,
1455
+ 0.7743399143218994,
1456
+ 0.7806925773620605,
1457
+ 0.7877631187438965,
1458
+ 0.7983927130699158,
1459
+ 0.8009660243988037,
1460
+ 0.8213596343994141,
1461
+ 0.818383514881134,
1462
+ 0.8023409843444824,
1463
+ 0.795364499092102,
1464
+ 0.8002176880836487,
1465
+ 0.806172788143158,
1466
+ 0.8018707633018494,
1467
+ 0.7912331819534302,
1468
+ 0.787423849105835,
1469
+ 0.7807779312133789,
1470
+ 0.7797436118125916,
1471
+ 0.7662124037742615,
1472
+ 0.7810344696044922,
1473
+ 0.7765678763389587,
1474
+ 0.7848681807518005,
1475
+ 0.7888448238372803,
1476
+ 0.7783721089363098,
1477
+ 0.7765134572982788,
1478
+ 0.7729303240776062,
1479
+ 0.7662889957427979,
1480
+ 0.7758340835571289,
1481
+ 0.7781718373298645,
1482
+ 0.7578685283660889,
1483
+ 0.7429761290550232,
1484
+ 0.7452028393745422,
1485
+ 0.7702277898788452,
1486
+ 0.7737869024276733,
1487
+ 0.7719026207923889,
1488
+ 0.7621525526046753,
1489
+ 0.7475016117095947,
1490
+ 0.7478624582290649,
1491
+ 0.7412853240966797,
1492
+ 0.7508076429367065,
1493
+ 0.7471949458122253,
1494
+ 0.7525151371955872,
1495
+ 0.7769545316696167,
1496
+ 0.7525762915611267,
1497
+ 0.7410658001899719,
1498
+ 0.7286446690559387,
1499
+ 0.7341144680976868,
1500
+ 0.7346147894859314,
1501
+ 0.7512620091438293,
1502
+ 0.7415334582328796,
1503
+ 0.7397924065589905,
1504
+ 0.741061806678772,
1505
+ 0.7454087138175964,
1506
+ 0.7378813624382019,
1507
+ 0.7417352199554443,
1508
+ 0.7425591349601746,
1509
+ 0.7454933524131775,
1510
+ 0.7439940571784973,
1511
+ 0.7593443989753723,
1512
+ 0.7801105976104736,
1513
+ 0.7674487233161926,
1514
+ 0.7954386472702026,
1515
+ 0.8012615442276001,
1516
+ 0.8250958919525146,
1517
+ 0.8233678340911865,
1518
+ 0.8019858002662659,
1519
+ 0.798781156539917,
1520
+ 0.796101987361908,
1521
+ 0.809394121170044,
1522
+ 0.8013569712638855,
1523
+ 0.8036235570907593,
1524
+ 0.791066586971283,
1525
+ 0.7810386419296265,
1526
+ 0.7859577536582947,
1527
+ 0.7887531518936157,
1528
+ 0.7907499670982361,
1529
+ 0.7902044653892517,
1530
+ 0.7947535514831543,
1531
+ 0.7749736905097961,
1532
+ 0.7533840537071228,
1533
+ 0.7455126047134399,
1534
+ 0.7359119653701782,
1535
+ 0.7532559037208557,
1536
+ 0.7585911154747009,
1537
+ 0.7635113596916199,
1538
+ 0.7814500331878662,
1539
+ 0.7845132946968079,
1540
+ 0.7861055135726929,
1541
+ 0.7828707695007324,
1542
+ 0.8097714185714722,
1543
+ 0.8230428695678711,
1544
+ 0.8105028867721558,
1545
+ 0.79764324426651,
1546
+ 0.7895529270172119,
1547
+ 0.795874297618866,
1548
+ 0.8318012356758118,
1549
+ 0.8163014650344849,
1550
+ 0.823372483253479,
1551
+ 0.8149732351303101,
1552
+ 0.7981771230697632,
1553
+ 0.7739176750183105,
1554
+ 0.7800315022468567,
1555
+ 0.7833870649337769,
1556
+ 0.7936100959777832,
1557
+ 0.7821118235588074,
1558
+ 0.7935741543769836,
1559
+ 0.8124339580535889,
1560
+ 0.8035863041877747,
1561
+ 0.8077614903450012,
1562
+ 0.8194577097892761,
1563
+ 0.8195222020149231,
1564
+ 0.8054547905921936,
1565
+ 0.8072148561477661,
1566
+ 0.8162835836410522,
1567
+ 0.8098390102386475,
1568
+ 0.8086719512939453,
1569
+ 0.8118888139724731,
1570
+ 0.8089706897735596,
1571
+ 0.7870104908943176,
1572
+ 0.7831453680992126,
1573
+ 0.7677493095397949,
1574
+ 0.762546718120575,
1575
+ 0.7524768710136414,
1576
+ 0.7659558057785034,
1577
+ 0.7678758502006531,
1578
+ 0.7471438050270081,
1579
+ 0.7568039894104004,
1580
+ 0.7445288896560669,
1581
+ 0.7507728338241577,
1582
+ 0.7447381019592285,
1583
+ 0.7472313642501831,
1584
+ 0.7520706057548523,
1585
+ 0.7489549517631531,
1586
+ 0.7510252594947815,
1587
+ 0.7472026348114014,
1588
+ 0.7770354747772217,
1589
+ 0.7918791770935059,
1590
+ 0.7860032916069031,
1591
+ 0.7762670516967773,
1592
+ 0.7834156155586243,
1593
+ 0.7693334817886353,
1594
+ 0.7775654196739197,
1595
+ 0.7663336396217346,
1596
+ 0.7692782878875732,
1597
+ 0.7612473368644714,
1598
+ 0.7456365823745728,
1599
+ 0.7324020266532898,
1600
+ 0.7365670800209045,
1601
+ 0.7299968004226685,
1602
+ 0.7363181710243225,
1603
+ 0.7610045671463013,
1604
+ 0.7538518309593201,
1605
+ 0.763715386390686,
1606
+ 0.7692977786064148,
1607
+ 0.7769095301628113,
1608
+ 0.7589759826660156,
1609
+ 0.7553152441978455,
1610
+ 0.7519862055778503,
1611
+ 0.7563362121582031,
1612
+ 0.7412102818489075,
1613
+ 0.7375074625015259,
1614
+ 0.7412795424461365,
1615
+ 0.7612757682800293,
1616
+ 0.7597376704216003,
1617
+ 0.7762563824653625,
1618
+ 0.7833142280578613,
1619
+ 0.7880974411964417,
1620
+ 0.7900709509849548,
1621
+ 0.7865636944770813,
1622
+ 0.7707140445709229,
1623
+ 0.7739948034286499,
1624
+ 0.7920897603034973,
1625
+ 0.7806753516197205,
1626
+ 0.7790783047676086,
1627
+ 0.7716708183288574,
1628
+ 0.7803182601928711,
1629
+ 0.7834905385971069,
1630
+ 0.7875036597251892,
1631
+ 0.7785316705703735,
1632
+ 0.7927900552749634,
1633
+ 0.7981764078140259,
1634
+ 0.799460768699646,
1635
+ 0.8161302208900452,
1636
+ 0.8116516470909119,
1637
+ 0.8026220202445984,
1638
+ 0.7971450686454773,
1639
+ 0.806180477142334,
1640
+ 0.7957538962364197,
1641
+ 0.7890516519546509,
1642
+ 0.78643798828125,
1643
+ 0.7837375998497009,
1644
+ 0.7812926769256592,
1645
+ 0.7797603011131287,
1646
+ 0.7829334139823914,
1647
+ 0.7916593551635742,
1648
+ 0.8014937043190002,
1649
+ 0.7835767865180969,
1650
+ 0.7936781644821167,
1651
+ 0.7915536761283875,
1652
+ 0.7974929213523865,
1653
+ 0.8030989766120911,
1654
+ 0.8060818314552307,
1655
+ 0.8087126612663269,
1656
+ 0.8148345351219177,
1657
+ 0.8205453157424927,
1658
+ 0.8139395117759705,
1659
+ 0.8150134086608887,
1660
+ 0.8232061862945557,
1661
+ 0.8419279456138611,
1662
+ 0.8193637728691101,
1663
+ 0.7932447195053101,
1664
+ 0.781991183757782,
1665
+ 0.7838542461395264,
1666
+ 0.778974711894989,
1667
+ 0.783598780632019,
1668
+ 0.802020788192749,
1669
+ 0.8173928260803223,
1670
+ 0.8281530737876892,
1671
+ 0.8315007090568542,
1672
+ 0.8361932635307312,
1673
+ 0.8356046676635742,
1674
+ 0.8356102705001831,
1675
+ 0.8227593302726746,
1676
+ 0.8312544226646423,
1677
+ 0.8259523510932922,
1678
+ 0.8193854093551636,
1679
+ 0.8111148476600647,
1680
+ 0.8314389586448669,
1681
+ 0.82682204246521,
1682
+ 0.8315058946609497,
1683
+ 0.8330782055854797,
1684
+ 0.8437166810035706,
1685
+ 0.8247555494308472,
1686
+ 0.8276228308677673,
1687
+ 0.8368786573410034,
1688
+ 0.8541523218154907,
1689
+ 0.8729761838912964,
1690
+ 0.8859702348709106,
1691
+ 0.8788930773735046,
1692
+ 0.8864359259605408,
1693
+ 0.8641006350517273,
1694
+ 0.8651338815689087,
1695
+ 0.84188312292099,
1696
+ 0.8516792058944702,
1697
+ 0.8411895632743835,
1698
+ 0.8484176397323608,
1699
+ 0.8433970808982849,
1700
+ 0.840055525302887,
1701
+ 0.8428753614425659,
1702
+ 0.8240951299667358,
1703
+ 0.8244214653968811,
1704
+ 0.8140971064567566,
1705
+ 0.8110415935516357,
1706
+ 0.8108017444610596,
1707
+ 0.7989028692245483,
1708
+ 0.8111885786056519,
1709
+ 0.8220259547233582,
1710
+ 0.8177325129508972,
1711
+ 0.8109230995178223,
1712
+ 0.8079335689544678,
1713
+ 0.8174751996994019,
1714
+ 0.8310346603393555,
1715
+ 0.8071498870849609,
1716
+ 0.8155958652496338,
1717
+ 0.8064176440238953,
1718
+ 0.7961928844451904,
1719
+ 0.7819845080375671,
1720
+ 0.7806270122528076,
1721
+ 0.7817144989967346,
1722
+ 0.7858406901359558,
1723
+ 0.7950618267059326,
1724
+ 0.7850842475891113,
1725
+ 0.789635419845581,
1726
+ 0.7865809202194214,
1727
+ 0.7868927717208862,
1728
+ 0.7703837156295776,
1729
+ 0.7616288065910339,
1730
+ 0.7536219954490662,
1731
+ 0.7525884509086609,
1732
+ 0.7545872926712036,
1733
+ 0.7455162405967712,
1734
+ 0.7413842082023621,
1735
+ 0.7480708956718445,
1736
+ 0.7522860765457153,
1737
+ 0.7471762299537659,
1738
+ 0.7425450682640076,
1739
+ 0.7425472736358643,
1740
+ 0.7585539817810059,
1741
+ 0.7480809092521667,
1742
+ 0.7510626912117004,
1743
+ 0.7516061663627625,
1744
+ 0.7531033158302307,
1745
+ 0.7580088973045349,
1746
+ 0.7422164082527161,
1747
+ 0.7351309061050415,
1748
+ 0.7488084435462952,
1749
+ 0.7542970180511475,
1750
+ 0.7614641785621643,
1751
+ 0.7482234239578247,
1752
+ 0.7498148679733276,
1753
+ 0.7521916031837463,
1754
+ 0.7559145092964172,
1755
+ 0.7487159371376038,
1756
+ 0.743892252445221,
1757
+ 0.7549341917037964,
1758
+ 0.7634623646736145,
1759
+ 0.7502196431159973,
1760
+ 0.7442037463188171,
1761
+ 0.7281100749969482,
1762
+ 0.7220452427864075,
1763
+ 0.7442009449005127,
1764
+ 0.7458968758583069,
1765
+ 0.775278627872467,
1766
+ 0.7653065323829651,
1767
+ 0.7500489950180054,
1768
+ 0.7539776563644409,
1769
+ 0.7760918736457825,
1770
+ 0.7750895619392395,
1771
+ 0.7665101885795593,
1772
+ 0.7647284269332886,
1773
+ 0.769204318523407,
1774
+ 0.7907028198242188,
1775
+ 0.7786022424697876,
1776
+ 0.7702836990356445,
1777
+ 0.7697741389274597,
1778
+ 0.770433783531189,
1779
+ 0.7857626080513,
1780
+ 0.7895023822784424,
1781
+ 0.7592336535453796,
1782
+ 0.7636229395866394,
1783
+ 0.7821047902107239,
1784
+ 0.7720057368278503,
1785
+ 0.7815378308296204,
1786
+ 0.790617048740387,
1787
+ 0.7889553904533386,
1788
+ 0.8127673268318176,
1789
+ 0.776658296585083,
1790
+ 0.7764948010444641,
1791
+ 0.7896799445152283,
1792
+ 0.8119698166847229,
1793
+ 0.8116995096206665,
1794
+ 0.7941678762435913,
1795
+ 0.7957533597946167,
1796
+ 0.8175960779190063,
1797
+ 0.8465714454650879,
1798
+ 0.8127493262290955,
1799
+ 0.8362218141555786,
1800
+ 0.8421313762664795,
1801
+ 0.8212753534317017,
1802
+ 0.8354828953742981,
1803
+ 0.8107454776763916,
1804
+ 0.8212526440620422,
1805
+ 0.8471441864967346,
1806
+ 0.8387711644172668,
1807
+ 0.8221404552459717,
1808
+ 0.8306776285171509,
1809
+ 0.8340784907341003,
1810
+ 0.836436927318573,
1811
+ 0.8615347743034363,
1812
+ 0.8521239757537842,
1813
+ 0.8634710311889648,
1814
+ 0.8452672958374023,
1815
+ 0.84678053855896,
1816
+ 0.8437451720237732,
1817
+ 0.8097360134124756,
1818
+ 0.8170930743217468,
1819
+ 0.8468325138092041,
1820
+ 0.8137210011482239,
1821
+ 0.8264201283454895,
1822
+ 0.8191829323768616,
1823
+ 0.8449863195419312,
1824
+ 0.8471283912658691,
1825
+ 0.8535990715026855,
1826
+ 0.8656160831451416,
1827
+ 0.8550601005554199,
1828
+ 0.8231945037841797,
1829
+ 0.8463975191116333,
1830
+ 0.8423026204109192,
1831
+ 0.839475691318512,
1832
+ 0.8516867756843567,
1833
+ 0.8386085629463196,
1834
+ 0.8223474621772766,
1835
+ 0.835209310054779,
1836
+ 0.8443289995193481,
1837
+ 0.8500518202781677,
1838
+ 0.865039587020874,
1839
+ 0.8628883361816406,
1840
+ 0.8343372941017151,
1841
+ 0.8257431387901306,
1842
+ 0.8452365398406982,
1843
+ 0.8036365509033203,
1844
+ 0.8154556751251221,
1845
+ 0.8265175819396973,
1846
+ 0.8353011608123779,
1847
+ 0.811434805393219,
1848
+ 0.8110820651054382,
1849
+ 0.8089161515235901,
1850
+ 0.8055329918861389,
1851
+ 0.799008309841156,
1852
+ 0.7922230958938599,
1853
+ 0.7973195910453796,
1854
+ 0.7913301587104797,
1855
+ 0.7966961860656738,
1856
+ 0.7700819969177246,
1857
+ 0.7764219641685486,
1858
+ 0.7919654846191406,
1859
+ 0.7976601123809814,
1860
+ 0.8226431012153625,
1861
+ 0.8291528224945068,
1862
+ 0.8477879166603088,
1863
+ 0.8338756561279297,
1864
+ 0.8347521424293518,
1865
+ 0.8335649967193604,
1866
+ 0.8229727745056152,
1867
+ 0.8182774186134338,
1868
+ 0.8123323917388916,
1869
+ 0.7858300805091858,
1870
+ 0.8085609078407288,
1871
+ 0.7938522100448608,
1872
+ 0.7905084490776062,
1873
+ 0.7892993688583374,
1874
+ 0.8341310024261475,
1875
+ 0.8259083032608032,
1876
+ 0.8037492632865906,
1877
+ 0.7901784777641296,
1878
+ 0.7934601902961731,
1879
+ 0.8084978461265564,
1880
+ 0.7984942197799683,
1881
+ 0.7823144793510437,
1882
+ 0.7836126685142517,
1883
+ 0.7747243046760559,
1884
+ 0.7888216972351074,
1885
+ 0.785463273525238,
1886
+ 0.7817927002906799,
1887
+ 0.7817558646202087,
1888
+ 0.7827500700950623,
1889
+ 0.7620847821235657,
1890
+ 0.7543742656707764,
1891
+ 0.7979584336280823,
1892
+ 0.7918338179588318,
1893
+ 0.8102890849113464,
1894
+ 0.8102064728736877,
1895
+ 0.804073691368103,
1896
+ 0.8033834099769592,
1897
+ 0.8114833235740662,
1898
+ 0.8170963525772095,
1899
+ 0.8309386372566223,
1900
+ 0.8349912762641907,
1901
+ 0.8246414065361023,
1902
+ 0.8432111144065857,
1903
+ 0.8354603052139282,
1904
+ 0.853958010673523,
1905
+ 0.8636696338653564,
1906
+ 0.867745578289032,
1907
+ 0.8599917888641357,
1908
+ 0.8611561059951782,
1909
+ 0.8545666337013245,
1910
+ 0.8220015168190002,
1911
+ 0.8194787502288818,
1912
+ 0.7993195056915283,
1913
+ 0.8112840056419373,
1914
+ 0.7925170660018921,
1915
+ 0.8122515082359314,
1916
+ 0.8135097622871399,
1917
+ 0.825462281703949,
1918
+ 0.849555492401123,
1919
+ 0.8208261728286743,
1920
+ 0.8033000826835632,
1921
+ 0.8098874688148499,
1922
+ 0.8475551009178162,
1923
+ 0.8591281175613403,
1924
+ 0.8547435998916626,
1925
+ 0.8440243005752563,
1926
+ 0.8445915579795837,
1927
+ 0.8508869409561157,
1928
+ 0.8395477533340454,
1929
+ 0.8596842885017395,
1930
+ 0.8454029560089111,
1931
+ 0.8340128064155579,
1932
+ 0.8293969631195068,
1933
+ 0.8396027684211731,
1934
+ 0.8256500363349915,
1935
+ 0.8751996159553528,
1936
+ 0.8459858894348145,
1937
+ 0.8711468577384949,
1938
+ 0.8891903162002563,
1939
+ 0.8565463423728943,
1940
+ 0.8806204795837402,
1941
+ 0.8662318587303162,
1942
+ 0.8257326483726501,
1943
+ 0.8136953711509705,
1944
+ 0.8488831520080566,
1945
+ 0.8489732146263123,
1946
+ 0.8282408118247986,
1947
+ 0.8515784740447998,
1948
+ 0.8457992672920227,
1949
+ 0.8425867557525635,
1950
+ 0.856016218662262,
1951
+ 0.8606348633766174,
1952
+ 0.8433372378349304,
1953
+ 0.8302480578422546,
1954
+ 0.8225908279418945,
1955
+ 0.8262473940849304,
1956
+ 0.8366140127182007,
1957
+ 0.8330106139183044,
1958
+ 0.8530899286270142,
1959
+ 0.848578155040741,
1960
+ 0.869364321231842,
1961
+ 0.8635965585708618,
1962
+ 0.8480453491210938,
1963
+ 0.8113592267036438,
1964
+ 0.7983222007751465,
1965
+ 0.8067931532859802,
1966
+ 0.8145536780357361,
1967
+ 0.7975184917449951,
1968
+ 0.7909863591194153,
1969
+ 0.7974621057510376,
1970
+ 0.8054206371307373,
1971
+ 0.796770453453064,
1972
+ 0.8048915266990662,
1973
+ 0.8241833448410034,
1974
+ 0.8268981575965881,
1975
+ 0.8189501166343689,
1976
+ 0.8184203505516052,
1977
+ 0.8183775544166565,
1978
+ 0.8323203921318054,
1979
+ 0.7851924300193787,
1980
+ 0.8178158402442932,
1981
+ 0.8334494233131409,
1982
+ 0.819500744342804,
1983
+ 0.8420209288597107,
1984
+ 0.8637964725494385,
1985
+ 0.8455689549446106,
1986
+ 0.8713589310646057,
1987
+ 0.8639622330665588,
1988
+ 0.8162814378738403,
1989
+ 0.8055248260498047,
1990
+ 0.7997387051582336,
1991
+ 0.8171344995498657,
1992
+ 0.8384846448898315,
1993
+ 0.8493986129760742,
1994
+ 0.8394765853881836,
1995
+ 0.8355323672294617,
1996
+ 0.8059899210929871,
1997
+ 0.8098028302192688,
1998
+ 0.8196640610694885,
1999
+ 0.7963215708732605,
2000
+ 0.79231196641922,
2001
+ 0.8128030300140381,
2002
+ 0.8263283371925354,
2003
+ 0.8186431527137756,
2004
+ 0.845517635345459,
2005
+ 0.8211567997932434,
2006
+ 0.8062533736228943,
2007
+ 0.7930520176887512,
2008
+ 0.7993636727333069,
2009
+ 0.7961744070053101,
2010
+ 0.7964707016944885,
2011
+ 0.8059218525886536,
2012
+ 0.7923346161842346,
2013
+ 0.8081479668617249,
2014
+ 0.8053994178771973,
2015
+ 0.8078358769416809,
2016
+ 0.7886931300163269,
2017
+ 0.8029546141624451,
2018
+ 0.8052901029586792,
2019
+ 0.8058039546012878,
2020
+ 0.7873829007148743,
2021
+ 0.8128083348274231,
2022
+ 0.8234544992446899,
2023
+ 0.8108221292495728,
2024
+ 0.8029469847679138
2025
+ ],
2026
+ "average_density": 0.8035792708396912,
2027
+ "density_deviation": 0.011579270839691125,
2028
+ "reference_density": 0.792,
2029
+ "failed": false,
2030
+ "score": 1.0
2031
+ },
2032
+ {
2033
+ "structure_name": "acetonitrile",
2034
+ "densities": [
2035
+ 0.6841695308685303,
2036
+ 0.7083615660667419,
2037
+ 0.7219046950340271,
2038
+ 0.7583834528923035,
2039
+ 0.7885053753852844,
2040
+ 0.8054763078689575,
2041
+ 0.8197743892669678,
2042
+ 0.8030375838279724,
2043
+ 0.8208059072494507,
2044
+ 0.8224716186523438,
2045
+ 0.8241543769836426,
2046
+ 0.811575710773468,
2047
+ 0.8205832242965698,
2048
+ 0.8217422366142273,
2049
+ 0.8306064605712891,
2050
+ 0.8223853707313538,
2051
+ 0.8195841908454895,
2052
+ 0.8278108239173889,
2053
+ 0.8217819929122925,
2054
+ 0.802278459072113,
2055
+ 0.8062797784805298,
2056
+ 0.794146716594696,
2057
+ 0.8045417070388794,
2058
+ 0.8003729581832886,
2059
+ 0.8238629102706909,
2060
+ 0.8418876528739929,
2061
+ 0.8447595238685608,
2062
+ 0.8365833759307861,
2063
+ 0.8636261224746704,
2064
+ 0.8565194606781006,
2065
+ 0.8387952446937561,
2066
+ 0.8542630672454834,
2067
+ 0.8441055417060852,
2068
+ 0.8449089527130127,
2069
+ 0.8652799129486084,
2070
+ 0.8489606976509094,
2071
+ 0.8679338693618774,
2072
+ 0.8535271286964417,
2073
+ 0.8625323176383972,
2074
+ 0.861223042011261,
2075
+ 0.8730281591415405,
2076
+ 0.8670526742935181,
2077
+ 0.8752467036247253,
2078
+ 0.8812370300292969,
2079
+ 0.8618655800819397,
2080
+ 0.8485713601112366,
2081
+ 0.8508353233337402,
2082
+ 0.850644052028656,
2083
+ 0.875815749168396,
2084
+ 0.8439906239509583,
2085
+ 0.8478268384933472,
2086
+ 0.8461675643920898,
2087
+ 0.8659132122993469,
2088
+ 0.8666509389877319,
2089
+ 0.8665220141410828,
2090
+ 0.8876058459281921,
2091
+ 0.8745110630989075,
2092
+ 0.8780843615531921,
2093
+ 0.8469900488853455,
2094
+ 0.8457260131835938,
2095
+ 0.8596259951591492,
2096
+ 0.8473371267318726,
2097
+ 0.8669341802597046,
2098
+ 0.871987521648407,
2099
+ 0.8571491837501526,
2100
+ 0.8666163682937622,
2101
+ 0.8593099117279053,
2102
+ 0.8774644136428833,
2103
+ 0.892074465751648,
2104
+ 0.8733258843421936,
2105
+ 0.8530877828598022,
2106
+ 0.8553735613822937,
2107
+ 0.8613321781158447,
2108
+ 0.8669343590736389,
2109
+ 0.8812336921691895,
2110
+ 0.8661470413208008,
2111
+ 0.8617015480995178,
2112
+ 0.8465983867645264,
2113
+ 0.8488022685050964,
2114
+ 0.8783940076828003,
2115
+ 0.8517476320266724,
2116
+ 0.8575218319892883,
2117
+ 0.8525277972221375,
2118
+ 0.8376876711845398,
2119
+ 0.8272829055786133,
2120
+ 0.8075690865516663,
2121
+ 0.8296579718589783,
2122
+ 0.8247566819190979,
2123
+ 0.8467290997505188,
2124
+ 0.8440078496932983,
2125
+ 0.8240631818771362,
2126
+ 0.8343378901481628,
2127
+ 0.834101676940918,
2128
+ 0.8240245580673218,
2129
+ 0.8453902006149292,
2130
+ 0.8615878820419312,
2131
+ 0.8492332100868225,
2132
+ 0.8492878079414368,
2133
+ 0.8569815158843994,
2134
+ 0.8581723570823669,
2135
+ 0.8543877005577087,
2136
+ 0.8747426271438599,
2137
+ 0.8846616148948669,
2138
+ 0.89105224609375,
2139
+ 0.8798290491104126,
2140
+ 0.8709551692008972,
2141
+ 0.8630617260932922,
2142
+ 0.8761140704154968,
2143
+ 0.8684481978416443,
2144
+ 0.8609328866004944,
2145
+ 0.8493837118148804,
2146
+ 0.864884614944458,
2147
+ 0.8396299481391907,
2148
+ 0.8423110842704773,
2149
+ 0.8329745531082153,
2150
+ 0.8347282409667969,
2151
+ 0.8532259464263916,
2152
+ 0.8455938100814819,
2153
+ 0.8225428462028503,
2154
+ 0.8327136039733887,
2155
+ 0.8746374845504761,
2156
+ 0.8507547974586487,
2157
+ 0.8458741307258606,
2158
+ 0.8510169982910156,
2159
+ 0.8459157347679138,
2160
+ 0.8449363112449646,
2161
+ 0.8407341837882996,
2162
+ 0.8388489484786987,
2163
+ 0.8465454578399658,
2164
+ 0.8531550765037537,
2165
+ 0.854439914226532,
2166
+ 0.8543741106987,
2167
+ 0.8633761405944824,
2168
+ 0.8730667233467102,
2169
+ 0.857818067073822,
2170
+ 0.8421862125396729,
2171
+ 0.8364971876144409,
2172
+ 0.8336502313613892,
2173
+ 0.8558197021484375,
2174
+ 0.8683905601501465,
2175
+ 0.8750455975532532,
2176
+ 0.8950231075286865,
2177
+ 0.8830167651176453,
2178
+ 0.8827276229858398,
2179
+ 0.8720415830612183,
2180
+ 0.8764551877975464,
2181
+ 0.863524854183197,
2182
+ 0.8745145797729492,
2183
+ 0.865314781665802,
2184
+ 0.8842756152153015,
2185
+ 0.8895912766456604,
2186
+ 0.8820386528968811,
2187
+ 0.8728276491165161,
2188
+ 0.8565998673439026,
2189
+ 0.8606234192848206,
2190
+ 0.8491618633270264,
2191
+ 0.8599989414215088,
2192
+ 0.8635601997375488,
2193
+ 0.8679881691932678,
2194
+ 0.8522472977638245,
2195
+ 0.8561963438987732,
2196
+ 0.8656168580055237,
2197
+ 0.8500107526779175,
2198
+ 0.8440661430358887,
2199
+ 0.8337948322296143,
2200
+ 0.8592593669891357,
2201
+ 0.8727238774299622,
2202
+ 0.861716091632843,
2203
+ 0.8558241724967957,
2204
+ 0.883572518825531,
2205
+ 0.8673440217971802,
2206
+ 0.8748577237129211,
2207
+ 0.8763752579689026,
2208
+ 0.8682380318641663,
2209
+ 0.8753837943077087,
2210
+ 0.8775636553764343,
2211
+ 0.8566396832466125,
2212
+ 0.8420962691307068,
2213
+ 0.8569231629371643,
2214
+ 0.8701483011245728,
2215
+ 0.8753554821014404,
2216
+ 0.8973045349121094,
2217
+ 0.872905433177948,
2218
+ 0.8626168370246887,
2219
+ 0.8512759804725647,
2220
+ 0.8666512370109558,
2221
+ 0.8611381649971008,
2222
+ 0.8783756494522095,
2223
+ 0.8736786246299744,
2224
+ 0.868965744972229,
2225
+ 0.8878710269927979,
2226
+ 0.8737180829048157,
2227
+ 0.8659414052963257,
2228
+ 0.8587785959243774,
2229
+ 0.8865675330162048,
2230
+ 0.8581262230873108,
2231
+ 0.8659070134162903,
2232
+ 0.8635773658752441,
2233
+ 0.8511863350868225,
2234
+ 0.8541820645332336,
2235
+ 0.864955484867096,
2236
+ 0.8675881624221802,
2237
+ 0.8574231266975403,
2238
+ 0.8595105409622192,
2239
+ 0.8679732084274292,
2240
+ 0.8607174754142761,
2241
+ 0.8616588711738586,
2242
+ 0.8791036009788513,
2243
+ 0.8782671689987183,
2244
+ 0.8888150453567505,
2245
+ 0.8782190084457397,
2246
+ 0.8803175687789917,
2247
+ 0.8906365633010864,
2248
+ 0.8691315054893494,
2249
+ 0.8790601491928101,
2250
+ 0.8813897967338562,
2251
+ 0.8576413989067078,
2252
+ 0.8614293336868286,
2253
+ 0.8691161870956421,
2254
+ 0.8647323250770569,
2255
+ 0.875398576259613,
2256
+ 0.8648057579994202,
2257
+ 0.879040002822876,
2258
+ 0.8992030024528503,
2259
+ 0.8720079064369202,
2260
+ 0.8656774759292603,
2261
+ 0.8555687069892883,
2262
+ 0.8715032935142517,
2263
+ 0.8575610518455505,
2264
+ 0.8644612431526184,
2265
+ 0.8430028557777405,
2266
+ 0.8685214519500732,
2267
+ 0.8578453063964844,
2268
+ 0.8730165362358093,
2269
+ 0.8501192927360535,
2270
+ 0.8470390439033508,
2271
+ 0.859709620475769,
2272
+ 0.8772222399711609,
2273
+ 0.8814128041267395,
2274
+ 0.8687676191329956,
2275
+ 0.8653451204299927,
2276
+ 0.8847245573997498,
2277
+ 0.8875962495803833,
2278
+ 0.8773659467697144,
2279
+ 0.8704416155815125,
2280
+ 0.8650208711624146,
2281
+ 0.8510680198669434,
2282
+ 0.8606213331222534,
2283
+ 0.8725063800811768,
2284
+ 0.8953136205673218,
2285
+ 0.849856436252594,
2286
+ 0.8642029762268066,
2287
+ 0.8677878975868225,
2288
+ 0.8957514762878418,
2289
+ 0.873185396194458,
2290
+ 0.8728272318840027,
2291
+ 0.8778759837150574,
2292
+ 0.8530085682868958,
2293
+ 0.8532853126525879,
2294
+ 0.8472204208374023,
2295
+ 0.8460466861724854,
2296
+ 0.836778461933136,
2297
+ 0.8790972232818604,
2298
+ 0.8752379417419434,
2299
+ 0.867409884929657,
2300
+ 0.8774899840354919,
2301
+ 0.8667896389961243,
2302
+ 0.8532145023345947,
2303
+ 0.8444391489028931,
2304
+ 0.8472364544868469,
2305
+ 0.830953061580658,
2306
+ 0.8728216290473938,
2307
+ 0.8616995215415955,
2308
+ 0.8493590354919434,
2309
+ 0.861201286315918,
2310
+ 0.8688939809799194,
2311
+ 0.8617426156997681,
2312
+ 0.8778577446937561,
2313
+ 0.8718525767326355,
2314
+ 0.8848228454589844,
2315
+ 0.8690635561943054,
2316
+ 0.846476137638092,
2317
+ 0.8632055521011353,
2318
+ 0.8605785369873047,
2319
+ 0.866334855556488,
2320
+ 0.8574858903884888,
2321
+ 0.8875796794891357,
2322
+ 0.8763660192489624,
2323
+ 0.8617120981216431,
2324
+ 0.8567363023757935,
2325
+ 0.8818587064743042,
2326
+ 0.8785508871078491,
2327
+ 0.8709108233451843,
2328
+ 0.8927711844444275,
2329
+ 0.8762558698654175,
2330
+ 0.891238272190094,
2331
+ 0.8743312954902649,
2332
+ 0.8760560750961304,
2333
+ 0.8639987707138062,
2334
+ 0.8671242594718933,
2335
+ 0.8705324530601501,
2336
+ 0.8683360815048218,
2337
+ 0.8671297430992126,
2338
+ 0.8494568467140198,
2339
+ 0.8773857355117798,
2340
+ 0.8547238707542419,
2341
+ 0.8403132557868958,
2342
+ 0.8722994327545166,
2343
+ 0.8529605269432068,
2344
+ 0.8517152070999146,
2345
+ 0.8639722466468811,
2346
+ 0.8604901432991028,
2347
+ 0.8654996752738953,
2348
+ 0.8656483888626099,
2349
+ 0.8592267632484436,
2350
+ 0.8748100996017456,
2351
+ 0.8688594698905945,
2352
+ 0.8638362288475037,
2353
+ 0.8566334843635559,
2354
+ 0.8708191514015198,
2355
+ 0.8561911582946777,
2356
+ 0.8410886526107788,
2357
+ 0.8322293162345886,
2358
+ 0.8441561460494995,
2359
+ 0.8663762807846069,
2360
+ 0.8671993017196655,
2361
+ 0.8549469113349915,
2362
+ 0.8501648902893066,
2363
+ 0.8700854778289795,
2364
+ 0.8452286720275879,
2365
+ 0.8527988791465759,
2366
+ 0.8606989979743958,
2367
+ 0.8476487398147583,
2368
+ 0.8464632034301758,
2369
+ 0.8232073783874512,
2370
+ 0.8371978402137756,
2371
+ 0.8253015875816345,
2372
+ 0.8598235845565796,
2373
+ 0.847150444984436,
2374
+ 0.8330110311508179,
2375
+ 0.8505193591117859,
2376
+ 0.819909930229187,
2377
+ 0.8370845317840576,
2378
+ 0.8260500431060791,
2379
+ 0.833299994468689,
2380
+ 0.8577558398246765,
2381
+ 0.8450890183448792,
2382
+ 0.8536287546157837,
2383
+ 0.8741035461425781,
2384
+ 0.8700432777404785,
2385
+ 0.8428394794464111,
2386
+ 0.8402429819107056,
2387
+ 0.8475936651229858,
2388
+ 0.8486180305480957,
2389
+ 0.8391506671905518,
2390
+ 0.8496225476264954,
2391
+ 0.8555521965026855,
2392
+ 0.8343603014945984,
2393
+ 0.8408761024475098,
2394
+ 0.8456912040710449,
2395
+ 0.8698108792304993,
2396
+ 0.8699609637260437,
2397
+ 0.8674848079681396,
2398
+ 0.8452760577201843,
2399
+ 0.8664092421531677,
2400
+ 0.8592656850814819,
2401
+ 0.8585280776023865,
2402
+ 0.8530799746513367,
2403
+ 0.8628410696983337,
2404
+ 0.8684680461883545,
2405
+ 0.8617385029792786,
2406
+ 0.8630613684654236,
2407
+ 0.8513171672821045,
2408
+ 0.8724296689033508,
2409
+ 0.8793498873710632,
2410
+ 0.8700892329216003,
2411
+ 0.8697603940963745,
2412
+ 0.8628218173980713,
2413
+ 0.8669236898422241,
2414
+ 0.8744316697120667,
2415
+ 0.8631199598312378,
2416
+ 0.8636878132820129,
2417
+ 0.8598295450210571,
2418
+ 0.8550454378128052,
2419
+ 0.8468367457389832,
2420
+ 0.8597168922424316,
2421
+ 0.8740925788879395,
2422
+ 0.8443314433097839,
2423
+ 0.8667768836021423,
2424
+ 0.8827545046806335,
2425
+ 0.867339551448822,
2426
+ 0.8580071330070496,
2427
+ 0.8714684247970581,
2428
+ 0.8707420229911804,
2429
+ 0.8725141286849976,
2430
+ 0.847882866859436,
2431
+ 0.8613956570625305,
2432
+ 0.8578549027442932,
2433
+ 0.879342794418335,
2434
+ 0.8758949041366577,
2435
+ 0.8663173317909241,
2436
+ 0.8807967901229858,
2437
+ 0.869225263595581,
2438
+ 0.8922748565673828,
2439
+ 0.8568755984306335,
2440
+ 0.8466213345527649,
2441
+ 0.8771375417709351,
2442
+ 0.870606541633606,
2443
+ 0.8647796511650085,
2444
+ 0.8577688336372375,
2445
+ 0.8278428316116333,
2446
+ 0.8412553668022156,
2447
+ 0.8703533411026001,
2448
+ 0.874083399772644,
2449
+ 0.8787616491317749,
2450
+ 0.8834021091461182,
2451
+ 0.8703747987747192,
2452
+ 0.8367233276367188,
2453
+ 0.8532827496528625,
2454
+ 0.838909924030304,
2455
+ 0.8691543936729431,
2456
+ 0.8501983880996704,
2457
+ 0.8434592485427856,
2458
+ 0.8587945699691772,
2459
+ 0.8555076122283936,
2460
+ 0.8716278076171875,
2461
+ 0.8544212579727173,
2462
+ 0.8778332471847534,
2463
+ 0.8634989857673645,
2464
+ 0.84522944688797,
2465
+ 0.8498647809028625,
2466
+ 0.8436646461486816,
2467
+ 0.8502772450447083,
2468
+ 0.8658226132392883,
2469
+ 0.8421707153320312,
2470
+ 0.8371201157569885,
2471
+ 0.8490158319473267,
2472
+ 0.8548257350921631,
2473
+ 0.8441033363342285,
2474
+ 0.8575552701950073,
2475
+ 0.8526111245155334,
2476
+ 0.8372001051902771,
2477
+ 0.8485429286956787,
2478
+ 0.8348819613456726,
2479
+ 0.850315272808075,
2480
+ 0.8410288095474243,
2481
+ 0.8400748372077942,
2482
+ 0.8318721055984497,
2483
+ 0.8558229804039001,
2484
+ 0.8418219685554504,
2485
+ 0.8628095984458923,
2486
+ 0.8889034390449524,
2487
+ 0.8711690306663513,
2488
+ 0.8757010698318481,
2489
+ 0.8906909227371216,
2490
+ 0.879469096660614,
2491
+ 0.8826507329940796,
2492
+ 0.8709397912025452,
2493
+ 0.8382850885391235,
2494
+ 0.8376126289367676,
2495
+ 0.835232675075531,
2496
+ 0.8632583022117615,
2497
+ 0.8334843516349792,
2498
+ 0.83829665184021,
2499
+ 0.8361214995384216,
2500
+ 0.8346867561340332,
2501
+ 0.8438430428504944,
2502
+ 0.8337255716323853,
2503
+ 0.8422556519508362,
2504
+ 0.8377086520195007,
2505
+ 0.8415362238883972,
2506
+ 0.8304924368858337,
2507
+ 0.8134438991546631,
2508
+ 0.8230506777763367,
2509
+ 0.8244380950927734,
2510
+ 0.8461268544197083,
2511
+ 0.8551334738731384,
2512
+ 0.8613978624343872,
2513
+ 0.8502073884010315,
2514
+ 0.8421339988708496,
2515
+ 0.860977053642273,
2516
+ 0.8327299952507019,
2517
+ 0.8550992012023926,
2518
+ 0.8726105690002441,
2519
+ 0.8736474514007568,
2520
+ 0.8651965856552124,
2521
+ 0.8583381175994873,
2522
+ 0.8739238381385803,
2523
+ 0.8840844631195068,
2524
+ 0.8700147867202759,
2525
+ 0.8772437572479248,
2526
+ 0.8820258975028992,
2527
+ 0.8982951045036316,
2528
+ 0.8949316143989563,
2529
+ 0.8700921535491943,
2530
+ 0.8963170647621155,
2531
+ 0.876707911491394,
2532
+ 0.8853267431259155,
2533
+ 0.8823601603507996,
2534
+ 0.893968403339386,
2535
+ 0.8692713379859924,
2536
+ 0.8569378852844238,
2537
+ 0.8474140763282776,
2538
+ 0.8505433797836304,
2539
+ 0.8561680316925049,
2540
+ 0.8749763369560242,
2541
+ 0.8851211071014404,
2542
+ 0.8697463870048523,
2543
+ 0.856330156326294,
2544
+ 0.8749211430549622,
2545
+ 0.8545771837234497,
2546
+ 0.8712425827980042,
2547
+ 0.8936218023300171,
2548
+ 0.8678528666496277,
2549
+ 0.8643156886100769,
2550
+ 0.849427342414856,
2551
+ 0.8746914863586426,
2552
+ 0.8515437245368958,
2553
+ 0.8678704500198364,
2554
+ 0.8719305396080017,
2555
+ 0.8529857993125916,
2556
+ 0.846062183380127,
2557
+ 0.8507792949676514,
2558
+ 0.8536630272865295,
2559
+ 0.860129177570343,
2560
+ 0.8475049138069153,
2561
+ 0.8573645949363708,
2562
+ 0.8639938831329346,
2563
+ 0.8547419309616089,
2564
+ 0.8599731922149658,
2565
+ 0.8692092895507812,
2566
+ 0.8465000987052917,
2567
+ 0.8483046889305115,
2568
+ 0.8513556718826294,
2569
+ 0.852743923664093,
2570
+ 0.8489803671836853,
2571
+ 0.8644680380821228,
2572
+ 0.869013786315918,
2573
+ 0.8755040764808655,
2574
+ 0.8723486661911011,
2575
+ 0.8695602416992188,
2576
+ 0.8821214437484741,
2577
+ 0.8854986429214478,
2578
+ 0.8915781378746033,
2579
+ 0.8801321387290955,
2580
+ 0.8655368685722351,
2581
+ 0.8829889893531799,
2582
+ 0.8695587515830994,
2583
+ 0.867820143699646,
2584
+ 0.8662236332893372,
2585
+ 0.8705198168754578,
2586
+ 0.8433072566986084,
2587
+ 0.8532302975654602,
2588
+ 0.8718206286430359,
2589
+ 0.8486332893371582,
2590
+ 0.8637047410011292,
2591
+ 0.857011616230011,
2592
+ 0.8622006773948669,
2593
+ 0.8677578568458557,
2594
+ 0.8835700154304504,
2595
+ 0.8801138997077942,
2596
+ 0.8608714938163757,
2597
+ 0.8679570555686951,
2598
+ 0.8742473721504211,
2599
+ 0.8784627318382263,
2600
+ 0.8920703530311584,
2601
+ 0.8711725473403931,
2602
+ 0.8523842692375183,
2603
+ 0.8411086797714233,
2604
+ 0.8480919599533081,
2605
+ 0.8431432843208313,
2606
+ 0.8367788195610046,
2607
+ 0.8281729221343994,
2608
+ 0.843333899974823,
2609
+ 0.8372851610183716,
2610
+ 0.8406916856765747,
2611
+ 0.8292585611343384,
2612
+ 0.8267625570297241,
2613
+ 0.865694522857666,
2614
+ 0.8795838356018066,
2615
+ 0.8584066033363342,
2616
+ 0.8647768497467041,
2617
+ 0.8697134852409363,
2618
+ 0.8801587820053101,
2619
+ 0.8475732803344727,
2620
+ 0.8550984859466553,
2621
+ 0.8553597927093506,
2622
+ 0.8660326600074768,
2623
+ 0.8226305246353149,
2624
+ 0.8375648260116577,
2625
+ 0.8411323428153992,
2626
+ 0.8628019094467163,
2627
+ 0.8389052152633667,
2628
+ 0.8554046154022217,
2629
+ 0.8625834584236145,
2630
+ 0.877977728843689,
2631
+ 0.8545152544975281,
2632
+ 0.8653010725975037,
2633
+ 0.8461839556694031,
2634
+ 0.8634361624717712,
2635
+ 0.8649595975875854,
2636
+ 0.850217342376709,
2637
+ 0.8279125094413757,
2638
+ 0.8175486922264099,
2639
+ 0.8469082713127136,
2640
+ 0.849281370639801,
2641
+ 0.849014163017273,
2642
+ 0.8718339800834656,
2643
+ 0.8623160719871521,
2644
+ 0.8733752965927124,
2645
+ 0.8633931875228882,
2646
+ 0.8647320866584778,
2647
+ 0.8750405311584473,
2648
+ 0.8655297160148621,
2649
+ 0.8825543522834778,
2650
+ 0.8691173791885376,
2651
+ 0.8680199980735779,
2652
+ 0.8619146347045898,
2653
+ 0.852140486240387,
2654
+ 0.8543217182159424,
2655
+ 0.8467008471488953,
2656
+ 0.8677485585212708,
2657
+ 0.8560400605201721,
2658
+ 0.8592569828033447,
2659
+ 0.8676901459693909,
2660
+ 0.8655269742012024,
2661
+ 0.8640053868293762,
2662
+ 0.8380619287490845,
2663
+ 0.8330734372138977,
2664
+ 0.8360860347747803,
2665
+ 0.8432011604309082,
2666
+ 0.8539344072341919,
2667
+ 0.8541161417961121,
2668
+ 0.8505244255065918,
2669
+ 0.8714399933815002,
2670
+ 0.858742356300354,
2671
+ 0.8780523538589478,
2672
+ 0.8871113061904907,
2673
+ 0.859466016292572,
2674
+ 0.854777455329895,
2675
+ 0.8544867038726807,
2676
+ 0.8542755246162415,
2677
+ 0.8678603768348694,
2678
+ 0.8667306303977966,
2679
+ 0.8656168580055237,
2680
+ 0.8609942197799683,
2681
+ 0.8647918105125427,
2682
+ 0.8824517726898193,
2683
+ 0.8717297911643982,
2684
+ 0.8601791262626648,
2685
+ 0.8590052723884583,
2686
+ 0.8884821534156799,
2687
+ 0.8917310237884521,
2688
+ 0.8981812000274658,
2689
+ 0.8711270093917847,
2690
+ 0.8665459156036377,
2691
+ 0.8910649418830872,
2692
+ 0.8653311729431152,
2693
+ 0.8701991438865662,
2694
+ 0.8714480996131897,
2695
+ 0.8650817275047302,
2696
+ 0.8717838525772095,
2697
+ 0.8613625764846802,
2698
+ 0.8589469194412231,
2699
+ 0.8670254349708557,
2700
+ 0.8549627661705017,
2701
+ 0.8654899597167969,
2702
+ 0.8588549494743347,
2703
+ 0.8720567226409912,
2704
+ 0.865035891532898,
2705
+ 0.8475045561790466,
2706
+ 0.8671555519104004,
2707
+ 0.8795709013938904,
2708
+ 0.8605509400367737,
2709
+ 0.8655103445053101,
2710
+ 0.8592987656593323,
2711
+ 0.867719292640686,
2712
+ 0.8530073761940002,
2713
+ 0.8545053601264954,
2714
+ 0.8684762120246887,
2715
+ 0.8900914192199707,
2716
+ 0.8668556213378906,
2717
+ 0.8701810240745544,
2718
+ 0.8673710823059082,
2719
+ 0.8501728773117065,
2720
+ 0.863848865032196,
2721
+ 0.8763695955276489,
2722
+ 0.8639020323753357,
2723
+ 0.8643950819969177,
2724
+ 0.8463885188102722,
2725
+ 0.8701962232589722,
2726
+ 0.8737590909004211,
2727
+ 0.8823394775390625,
2728
+ 0.8830499649047852,
2729
+ 0.8718214631080627,
2730
+ 0.860536515712738,
2731
+ 0.8560726642608643,
2732
+ 0.864547073841095,
2733
+ 0.869725227355957,
2734
+ 0.8828260898590088,
2735
+ 0.8507419228553772,
2736
+ 0.8770015239715576,
2737
+ 0.8650372624397278,
2738
+ 0.8782591819763184,
2739
+ 0.8631993532180786,
2740
+ 0.8395410776138306,
2741
+ 0.8193491697311401,
2742
+ 0.8377354145050049,
2743
+ 0.8613050580024719,
2744
+ 0.8511961102485657,
2745
+ 0.8522082567214966,
2746
+ 0.8804404735565186,
2747
+ 0.8606268167495728,
2748
+ 0.851569652557373,
2749
+ 0.8627916574478149,
2750
+ 0.8577539324760437,
2751
+ 0.8727172613143921,
2752
+ 0.8716721534729004,
2753
+ 0.8975736498832703,
2754
+ 0.8940668106079102,
2755
+ 0.891818106174469,
2756
+ 0.875890851020813,
2757
+ 0.8693349361419678,
2758
+ 0.8659676909446716,
2759
+ 0.8931387066841125,
2760
+ 0.8712557554244995,
2761
+ 0.8703582286834717,
2762
+ 0.8504899740219116,
2763
+ 0.8673123121261597,
2764
+ 0.9057729840278625,
2765
+ 0.8756598830223083,
2766
+ 0.8729894161224365,
2767
+ 0.8750153183937073,
2768
+ 0.8861003518104553,
2769
+ 0.8821130394935608,
2770
+ 0.8684244751930237,
2771
+ 0.8575518727302551,
2772
+ 0.8801093697547913,
2773
+ 0.8608638644218445,
2774
+ 0.8658996224403381,
2775
+ 0.8733351230621338,
2776
+ 0.8767879009246826,
2777
+ 0.855483889579773,
2778
+ 0.8744292855262756,
2779
+ 0.8754058480262756,
2780
+ 0.8751136064529419,
2781
+ 0.8652007579803467,
2782
+ 0.8925341963768005,
2783
+ 0.8780949711799622,
2784
+ 0.8675257563591003,
2785
+ 0.8734729886054993,
2786
+ 0.8761065602302551,
2787
+ 0.8549772500991821,
2788
+ 0.825046718120575,
2789
+ 0.8473618626594543,
2790
+ 0.8605748414993286,
2791
+ 0.8458420634269714,
2792
+ 0.8591853380203247,
2793
+ 0.8439264297485352,
2794
+ 0.8533538579940796,
2795
+ 0.8433157205581665,
2796
+ 0.8330880403518677,
2797
+ 0.8396087288856506,
2798
+ 0.8450400233268738,
2799
+ 0.85048508644104,
2800
+ 0.8416902422904968,
2801
+ 0.8263285160064697,
2802
+ 0.8481757640838623,
2803
+ 0.8631470203399658,
2804
+ 0.8518883585929871,
2805
+ 0.868230402469635,
2806
+ 0.8772455453872681,
2807
+ 0.871707558631897,
2808
+ 0.8809717893600464,
2809
+ 0.8825089335441589,
2810
+ 0.8921272158622742,
2811
+ 0.8908621072769165,
2812
+ 0.8673397302627563,
2813
+ 0.8667080402374268,
2814
+ 0.861404538154602,
2815
+ 0.8665211796760559,
2816
+ 0.89783775806427,
2817
+ 0.8759105801582336,
2818
+ 0.8769346475601196,
2819
+ 0.8792080879211426,
2820
+ 0.8767556548118591,
2821
+ 0.8873746395111084,
2822
+ 0.8915029764175415,
2823
+ 0.8755488395690918,
2824
+ 0.8829494118690491,
2825
+ 0.8881542682647705,
2826
+ 0.8887707591056824,
2827
+ 0.8556315898895264,
2828
+ 0.8578861951828003,
2829
+ 0.8700936436653137,
2830
+ 0.8789659738540649,
2831
+ 0.8746528625488281,
2832
+ 0.8745285272598267,
2833
+ 0.8743416666984558,
2834
+ 0.8982014656066895,
2835
+ 0.8812137246131897,
2836
+ 0.8737338781356812,
2837
+ 0.8698517680168152,
2838
+ 0.8617882132530212,
2839
+ 0.8579792380332947,
2840
+ 0.8679823279380798,
2841
+ 0.8765724897384644,
2842
+ 0.8532904982566833,
2843
+ 0.8926873207092285,
2844
+ 0.8779487013816833,
2845
+ 0.884716808795929,
2846
+ 0.8673917651176453,
2847
+ 0.88347327709198,
2848
+ 0.8488092422485352,
2849
+ 0.86786288022995,
2850
+ 0.8553622364997864,
2851
+ 0.8477545976638794,
2852
+ 0.8604710698127747,
2853
+ 0.8726305365562439,
2854
+ 0.8558560013771057,
2855
+ 0.8462620973587036,
2856
+ 0.8469772338867188,
2857
+ 0.8416695594787598,
2858
+ 0.8490697741508484,
2859
+ 0.8819875121116638,
2860
+ 0.8516339063644409,
2861
+ 0.8542317748069763,
2862
+ 0.8531707525253296,
2863
+ 0.8470845818519592,
2864
+ 0.8541911244392395,
2865
+ 0.8509039282798767,
2866
+ 0.8365979790687561,
2867
+ 0.8542220592498779,
2868
+ 0.8512002229690552,
2869
+ 0.8676335215568542,
2870
+ 0.8603998422622681,
2871
+ 0.8775587677955627,
2872
+ 0.8451592922210693,
2873
+ 0.835796058177948,
2874
+ 0.8206979036331177,
2875
+ 0.8358641266822815,
2876
+ 0.8635495901107788,
2877
+ 0.8629608750343323,
2878
+ 0.8682999610900879,
2879
+ 0.8689945936203003,
2880
+ 0.8668112754821777,
2881
+ 0.8443080186843872,
2882
+ 0.8267115950584412,
2883
+ 0.8378153443336487,
2884
+ 0.8351371884346008,
2885
+ 0.854390561580658,
2886
+ 0.8487492203712463,
2887
+ 0.8462048172950745,
2888
+ 0.8557486534118652,
2889
+ 0.8691089749336243,
2890
+ 0.8746013641357422,
2891
+ 0.8593745827674866,
2892
+ 0.8669434785842896,
2893
+ 0.8853367567062378,
2894
+ 0.8758587837219238,
2895
+ 0.8946483731269836,
2896
+ 0.8834365010261536,
2897
+ 0.8667219281196594,
2898
+ 0.8748674988746643,
2899
+ 0.8893685340881348,
2900
+ 0.8679714798927307,
2901
+ 0.8638470768928528,
2902
+ 0.8885835409164429,
2903
+ 0.8869285583496094,
2904
+ 0.8771148324012756,
2905
+ 0.8658367991447449,
2906
+ 0.8714302778244019,
2907
+ 0.8667964935302734,
2908
+ 0.8636878132820129,
2909
+ 0.8664893507957458,
2910
+ 0.871414840221405,
2911
+ 0.8734254837036133,
2912
+ 0.8653696775436401,
2913
+ 0.8925032019615173,
2914
+ 0.8914023041725159,
2915
+ 0.8831640481948853,
2916
+ 0.8895670175552368,
2917
+ 0.8932706713676453,
2918
+ 0.9078195095062256,
2919
+ 0.903255820274353,
2920
+ 0.8979265689849854,
2921
+ 0.8688529133796692,
2922
+ 0.883341372013092,
2923
+ 0.8615813255310059,
2924
+ 0.8908681273460388,
2925
+ 0.8858716487884521,
2926
+ 0.8896241784095764,
2927
+ 0.8916415572166443,
2928
+ 0.8720376491546631,
2929
+ 0.880023717880249,
2930
+ 0.8474681377410889,
2931
+ 0.8643938302993774,
2932
+ 0.8726287484169006,
2933
+ 0.876573383808136,
2934
+ 0.8604778051376343,
2935
+ 0.8698812127113342,
2936
+ 0.881030261516571,
2937
+ 0.8853797316551208,
2938
+ 0.8659998178482056,
2939
+ 0.8637728691101074,
2940
+ 0.8820697069168091,
2941
+ 0.8750005960464478,
2942
+ 0.8582197427749634,
2943
+ 0.8703356981277466,
2944
+ 0.8934921622276306,
2945
+ 0.888232946395874,
2946
+ 0.8835048675537109,
2947
+ 0.8685975074768066,
2948
+ 0.8716470003128052,
2949
+ 0.8688178062438965,
2950
+ 0.8731943368911743,
2951
+ 0.8763956427574158,
2952
+ 0.8618032932281494,
2953
+ 0.8511387705802917,
2954
+ 0.8617295622825623,
2955
+ 0.8615809679031372,
2956
+ 0.88768070936203,
2957
+ 0.904553234577179,
2958
+ 0.8673845529556274,
2959
+ 0.8674249649047852,
2960
+ 0.8610798716545105,
2961
+ 0.8666353225708008,
2962
+ 0.8791784048080444,
2963
+ 0.8741711974143982,
2964
+ 0.868902862071991,
2965
+ 0.8658292889595032,
2966
+ 0.869653582572937,
2967
+ 0.885530412197113,
2968
+ 0.8759442567825317,
2969
+ 0.8608328104019165,
2970
+ 0.8605944514274597,
2971
+ 0.8702898025512695,
2972
+ 0.8770366907119751,
2973
+ 0.8584885001182556,
2974
+ 0.842427134513855,
2975
+ 0.8587143421173096,
2976
+ 0.8610007166862488,
2977
+ 0.8708803653717041,
2978
+ 0.8740510940551758,
2979
+ 0.8630412817001343,
2980
+ 0.8593419790267944,
2981
+ 0.8511790037155151,
2982
+ 0.8763008117675781,
2983
+ 0.8493063449859619,
2984
+ 0.8684699535369873,
2985
+ 0.8327763080596924,
2986
+ 0.8209510445594788,
2987
+ 0.831812858581543,
2988
+ 0.8432618975639343,
2989
+ 0.8294739127159119,
2990
+ 0.8215587735176086,
2991
+ 0.8246015310287476,
2992
+ 0.8347851037979126,
2993
+ 0.8353589773178101,
2994
+ 0.8307497501373291,
2995
+ 0.8521289825439453,
2996
+ 0.8445244431495667,
2997
+ 0.8729107975959778,
2998
+ 0.8567751049995422,
2999
+ 0.8393483757972717,
3000
+ 0.8417279124259949,
3001
+ 0.8489575386047363,
3002
+ 0.8708497881889343,
3003
+ 0.8778407573699951,
3004
+ 0.8851577043533325,
3005
+ 0.8880013227462769,
3006
+ 0.8757404088973999,
3007
+ 0.86051344871521,
3008
+ 0.8562788367271423,
3009
+ 0.8733325004577637,
3010
+ 0.8596178889274597,
3011
+ 0.8819412589073181,
3012
+ 0.8789883255958557,
3013
+ 0.8937317132949829,
3014
+ 0.8871544599533081,
3015
+ 0.8977760672569275,
3016
+ 0.8819712400436401,
3017
+ 0.8738556504249573,
3018
+ 0.8761940598487854,
3019
+ 0.8821721076965332,
3020
+ 0.8811086416244507,
3021
+ 0.8981096148490906,
3022
+ 0.9006769061088562,
3023
+ 0.8859460949897766,
3024
+ 0.8817179203033447,
3025
+ 0.8647413849830627,
3026
+ 0.8749210834503174,
3027
+ 0.877745509147644,
3028
+ 0.872484564781189,
3029
+ 0.8717263340950012,
3030
+ 0.8698718547821045,
3031
+ 0.851274847984314,
3032
+ 0.8757542967796326,
3033
+ 0.848960280418396,
3034
+ 0.835974395275116,
3035
+ 0.8302345275878906
3036
+ ],
3037
+ "average_density": 0.8634340763092041,
3038
+ "density_deviation": 0.07643407630920407,
3039
+ "reference_density": 0.787,
3040
+ "failed": false,
3041
+ "score": 0.680039739128154
3042
+ }
3043
+ ],
3044
+ "avg_density_deviation": 0.558530810556064
3045
+ }
MACE-OFF_ext/solvent_radial_distribution/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/stability/.__dir_placeholder ADDED
File without changes
MACE-OFF_ext/stability/result.json CHANGED
@@ -1,76 +1,85 @@
1
  {
 
2
  "score": 1.0,
3
  "structure_results": [
4
  {
5
  "structure_name": "Small_molecule_HCNO",
6
  "description": "SMall molecule (HCNO)",
7
- "num_frames": 1000,
8
  "num_steps": 100000,
9
  "exploded_frame": -1,
10
  "drift_frame": -1,
 
11
  "score": 1.0
12
  },
13
  {
14
  "structure_name": "Small_molecule_Sulfur",
15
  "description": "Small molecule (contains Sulfur)",
16
- "num_frames": 1000,
17
  "num_steps": 100000,
18
  "exploded_frame": -1,
19
  "drift_frame": -1,
 
20
  "score": 1.0
21
  },
22
  {
23
  "structure_name": "Small_molecule_Halogen",
24
  "description": "Small molecule (contains Halogens)",
25
- "num_frames": 1000,
26
  "num_steps": 100000,
27
  "exploded_frame": -1,
28
  "drift_frame": -1,
 
29
  "score": 1.0
30
  },
31
  {
32
  "structure_name": "Peptide_HCNO",
33
  "description": "Neurotensin in vacuum (PDB: 2LNF)",
34
- "num_frames": 1000,
35
  "num_steps": 100000,
36
  "exploded_frame": -1,
37
  "drift_frame": -1,
 
38
  "score": 1.0
39
  },
40
  {
41
  "structure_name": "Peptide_cys",
42
  "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)",
43
- "num_frames": 1000,
44
  "num_steps": 100000,
45
  "exploded_frame": -1,
46
  "drift_frame": -1,
 
47
  "score": 1.0
48
  },
49
  {
50
  "structure_name": "Protein",
51
  "description": "Protein structure in vacuum (PDB: 1A7M)",
52
- "num_frames": 1000,
53
  "num_steps": 100000,
54
  "exploded_frame": -1,
55
  "drift_frame": -1,
 
56
  "score": 1.0
57
  },
58
  {
59
  "structure_name": "Peptide_solvated",
60
  "description": "Solvated Oxytocin (PDB: 7OFG)",
61
- "num_frames": 1000,
62
  "num_steps": 100000,
63
  "exploded_frame": -1,
64
  "drift_frame": -1,
 
65
  "score": 1.0
66
  },
67
  {
68
  "structure_name": "Peptide_solvated_ions",
69
  "description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)",
70
- "num_frames": 1000,
71
  "num_steps": 100000,
72
  "exploded_frame": -1,
73
  "drift_frame": -1,
 
74
  "score": 1.0
75
  }
76
  ]
 
1
  {
2
+ "failed": false,
3
  "score": 1.0,
4
  "structure_results": [
5
  {
6
  "structure_name": "Small_molecule_HCNO",
7
  "description": "SMall molecule (HCNO)",
8
+ "num_frames": 1001,
9
  "num_steps": 100000,
10
  "exploded_frame": -1,
11
  "drift_frame": -1,
12
+ "failed": false,
13
  "score": 1.0
14
  },
15
  {
16
  "structure_name": "Small_molecule_Sulfur",
17
  "description": "Small molecule (contains Sulfur)",
18
+ "num_frames": 1001,
19
  "num_steps": 100000,
20
  "exploded_frame": -1,
21
  "drift_frame": -1,
22
+ "failed": false,
23
  "score": 1.0
24
  },
25
  {
26
  "structure_name": "Small_molecule_Halogen",
27
  "description": "Small molecule (contains Halogens)",
28
+ "num_frames": 1001,
29
  "num_steps": 100000,
30
  "exploded_frame": -1,
31
  "drift_frame": -1,
32
+ "failed": false,
33
  "score": 1.0
34
  },
35
  {
36
  "structure_name": "Peptide_HCNO",
37
  "description": "Neurotensin in vacuum (PDB: 2LNF)",
38
+ "num_frames": 1001,
39
  "num_steps": 100000,
40
  "exploded_frame": -1,
41
  "drift_frame": -1,
42
+ "failed": false,
43
  "score": 1.0
44
  },
45
  {
46
  "structure_name": "Peptide_cys",
47
  "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)",
48
+ "num_frames": 1001,
49
  "num_steps": 100000,
50
  "exploded_frame": -1,
51
  "drift_frame": -1,
52
+ "failed": false,
53
  "score": 1.0
54
  },
55
  {
56
  "structure_name": "Protein",
57
  "description": "Protein structure in vacuum (PDB: 1A7M)",
58
+ "num_frames": 1001,
59
  "num_steps": 100000,
60
  "exploded_frame": -1,
61
  "drift_frame": -1,
62
+ "failed": false,
63
  "score": 1.0
64
  },
65
  {
66
  "structure_name": "Peptide_solvated",
67
  "description": "Solvated Oxytocin (PDB: 7OFG)",
68
+ "num_frames": 1001,
69
  "num_steps": 100000,
70
  "exploded_frame": -1,
71
  "drift_frame": -1,
72
+ "failed": false,
73
  "score": 1.0
74
  },
75
  {
76
  "structure_name": "Peptide_solvated_ions",
77
  "description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)",
78
+ "num_frames": 1001,
79
  "num_steps": 100000,
80
  "exploded_frame": -1,
81
  "drift_frame": -1,
82
+ "failed": false,
83
  "score": 1.0
84
  }
85
  ]
MACE-OFF_ext/tautomers/result.json CHANGED
The diff for this file is too large to render. See raw diff
 
MACE-OFF_ext/water_density/result.json ADDED
@@ -0,0 +1,1010 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "failed": false,
3
+ "score": 0.43818053941887536,
4
+ "densities": [
5
+ 0.9814580678939819,
6
+ 1.0148844718933105,
7
+ 1.0573365688323975,
8
+ 1.0898547172546387,
9
+ 1.1203534603118896,
10
+ 1.1168872117996216,
11
+ 1.1291265487670898,
12
+ 1.13296377658844,
13
+ 1.1484291553497314,
14
+ 1.15761137008667,
15
+ 1.1559184789657593,
16
+ 1.1660984754562378,
17
+ 1.1693665981292725,
18
+ 1.1730010509490967,
19
+ 1.1836134195327759,
20
+ 1.1764187812805176,
21
+ 1.1688756942749023,
22
+ 1.181135892868042,
23
+ 1.1847870349884033,
24
+ 1.1747747659683228,
25
+ 1.1754356622695923,
26
+ 1.1692430973052979,
27
+ 1.1880831718444824,
28
+ 1.177761435508728,
29
+ 1.1759153604507446,
30
+ 1.1888651847839355,
31
+ 1.1848927736282349,
32
+ 1.1764501333236694,
33
+ 1.1730998754501343,
34
+ 1.1856614351272583,
35
+ 1.1711761951446533,
36
+ 1.1768230199813843,
37
+ 1.1729975938796997,
38
+ 1.179513931274414,
39
+ 1.2083725929260254,
40
+ 1.2013901472091675,
41
+ 1.1996551752090454,
42
+ 1.182296633720398,
43
+ 1.2005044221878052,
44
+ 1.1845782995224,
45
+ 1.1994290351867676,
46
+ 1.1807376146316528,
47
+ 1.191314458847046,
48
+ 1.2008272409439087,
49
+ 1.184232473373413,
50
+ 1.1771633625030518,
51
+ 1.163435459136963,
52
+ 1.178563117980957,
53
+ 1.2055237293243408,
54
+ 1.1757174730300903,
55
+ 1.202906847000122,
56
+ 1.2016792297363281,
57
+ 1.1888196468353271,
58
+ 1.1960530281066895,
59
+ 1.201615571975708,
60
+ 1.2041860818862915,
61
+ 1.205322265625,
62
+ 1.2210803031921387,
63
+ 1.202492594718933,
64
+ 1.1915420293807983,
65
+ 1.18086576461792,
66
+ 1.1965420246124268,
67
+ 1.2076416015625,
68
+ 1.2015444040298462,
69
+ 1.1779695749282837,
70
+ 1.1960588693618774,
71
+ 1.1805307865142822,
72
+ 1.1946841478347778,
73
+ 1.1957604885101318,
74
+ 1.1991933584213257,
75
+ 1.174950122833252,
76
+ 1.1919625997543335,
77
+ 1.1843172311782837,
78
+ 1.208128571510315,
79
+ 1.190546989440918,
80
+ 1.2021881341934204,
81
+ 1.1867125034332275,
82
+ 1.1860291957855225,
83
+ 1.2020641565322876,
84
+ 1.1799218654632568,
85
+ 1.1703521013259888,
86
+ 1.164336919784546,
87
+ 1.1740303039550781,
88
+ 1.159282922744751,
89
+ 1.1707366704940796,
90
+ 1.1557625532150269,
91
+ 1.1849565505981445,
92
+ 1.1743882894515991,
93
+ 1.1717084646224976,
94
+ 1.1870049238204956,
95
+ 1.179498314857483,
96
+ 1.1622724533081055,
97
+ 1.1691913604736328,
98
+ 1.1756598949432373,
99
+ 1.1708475351333618,
100
+ 1.1940007209777832,
101
+ 1.1804043054580688,
102
+ 1.1692954301834106,
103
+ 1.1926778554916382,
104
+ 1.1742445230484009,
105
+ 1.1616897583007812,
106
+ 1.1905498504638672,
107
+ 1.1910678148269653,
108
+ 1.1680395603179932,
109
+ 1.176229476928711,
110
+ 1.1756588220596313,
111
+ 1.1848856210708618,
112
+ 1.1942909955978394,
113
+ 1.1905685663223267,
114
+ 1.1800787448883057,
115
+ 1.1884217262268066,
116
+ 1.1897947788238525,
117
+ 1.1638705730438232,
118
+ 1.1683616638183594,
119
+ 1.1664565801620483,
120
+ 1.165454387664795,
121
+ 1.1762944459915161,
122
+ 1.1639643907546997,
123
+ 1.1639059782028198,
124
+ 1.1828689575195312,
125
+ 1.2078197002410889,
126
+ 1.1738673448562622,
127
+ 1.1817333698272705,
128
+ 1.1817671060562134,
129
+ 1.1755985021591187,
130
+ 1.1627827882766724,
131
+ 1.181145191192627,
132
+ 1.1869325637817383,
133
+ 1.18180251121521,
134
+ 1.156996250152588,
135
+ 1.1535481214523315,
136
+ 1.1526738405227661,
137
+ 1.1585114002227783,
138
+ 1.1698929071426392,
139
+ 1.160955548286438,
140
+ 1.1475375890731812,
141
+ 1.1465762853622437,
142
+ 1.138031005859375,
143
+ 1.1734577417373657,
144
+ 1.1568164825439453,
145
+ 1.1778357028961182,
146
+ 1.1936466693878174,
147
+ 1.1847540140151978,
148
+ 1.1864029169082642,
149
+ 1.1807712316513062,
150
+ 1.177998661994934,
151
+ 1.1758110523223877,
152
+ 1.1765916347503662,
153
+ 1.1833627223968506,
154
+ 1.1983344554901123,
155
+ 1.167828917503357,
156
+ 1.1688159704208374,
157
+ 1.1648083925247192,
158
+ 1.157573938369751,
159
+ 1.1560001373291016,
160
+ 1.1501022577285767,
161
+ 1.1602896451950073,
162
+ 1.162068247795105,
163
+ 1.1602120399475098,
164
+ 1.1546622514724731,
165
+ 1.1595494747161865,
166
+ 1.176615595817566,
167
+ 1.1794832944869995,
168
+ 1.1618578433990479,
169
+ 1.1738147735595703,
170
+ 1.1957148313522339,
171
+ 1.2029017210006714,
172
+ 1.1950205564498901,
173
+ 1.1596405506134033,
174
+ 1.1902369260787964,
175
+ 1.1689573526382446,
176
+ 1.178556203842163,
177
+ 1.187732458114624,
178
+ 1.1830626726150513,
179
+ 1.181192398071289,
180
+ 1.182246446609497,
181
+ 1.1760127544403076,
182
+ 1.1710761785507202,
183
+ 1.1798744201660156,
184
+ 1.2003954648971558,
185
+ 1.2002873420715332,
186
+ 1.1996850967407227,
187
+ 1.191711187362671,
188
+ 1.1816400289535522,
189
+ 1.168810486793518,
190
+ 1.1752920150756836,
191
+ 1.1777784824371338,
192
+ 1.1680752038955688,
193
+ 1.167220950126648,
194
+ 1.1579114198684692,
195
+ 1.1929144859313965,
196
+ 1.1925179958343506,
197
+ 1.1853007078170776,
198
+ 1.1915926933288574,
199
+ 1.1845329999923706,
200
+ 1.1762222051620483,
201
+ 1.1951087713241577,
202
+ 1.1840497255325317,
203
+ 1.174100399017334,
204
+ 1.1632530689239502,
205
+ 1.1929999589920044,
206
+ 1.1710337400436401,
207
+ 1.1891462802886963,
208
+ 1.1906076669692993,
209
+ 1.180021047592163,
210
+ 1.175727367401123,
211
+ 1.1825151443481445,
212
+ 1.1897697448730469,
213
+ 1.1854832172393799,
214
+ 1.1988778114318848,
215
+ 1.1918236017227173,
216
+ 1.2017717361450195,
217
+ 1.2007179260253906,
218
+ 1.1802393198013306,
219
+ 1.191145420074463,
220
+ 1.2090682983398438,
221
+ 1.1921945810317993,
222
+ 1.1814546585083008,
223
+ 1.1705459356307983,
224
+ 1.1710237264633179,
225
+ 1.1768244504928589,
226
+ 1.1624164581298828,
227
+ 1.2005828619003296,
228
+ 1.20093834400177,
229
+ 1.1913151741027832,
230
+ 1.1843113899230957,
231
+ 1.1983106136322021,
232
+ 1.195562481880188,
233
+ 1.1719858646392822,
234
+ 1.1624712944030762,
235
+ 1.1654999256134033,
236
+ 1.1680752038955688,
237
+ 1.1756806373596191,
238
+ 1.1848981380462646,
239
+ 1.1902375221252441,
240
+ 1.196126937866211,
241
+ 1.1966383457183838,
242
+ 1.2115241289138794,
243
+ 1.1987003087997437,
244
+ 1.169103980064392,
245
+ 1.181847333908081,
246
+ 1.1907215118408203,
247
+ 1.1880396604537964,
248
+ 1.2092994451522827,
249
+ 1.1906577348709106,
250
+ 1.1719598770141602,
251
+ 1.1900378465652466,
252
+ 1.184852123260498,
253
+ 1.1697942018508911,
254
+ 1.1748700141906738,
255
+ 1.173374056816101,
256
+ 1.1767401695251465,
257
+ 1.1802037954330444,
258
+ 1.1919622421264648,
259
+ 1.202625036239624,
260
+ 1.1850336790084839,
261
+ 1.1943415403366089,
262
+ 1.1852607727050781,
263
+ 1.205712080001831,
264
+ 1.2027791738510132,
265
+ 1.19210946559906,
266
+ 1.1997144222259521,
267
+ 1.1933088302612305,
268
+ 1.1986122131347656,
269
+ 1.1730539798736572,
270
+ 1.1714551448822021,
271
+ 1.1766775846481323,
272
+ 1.1815086603164673,
273
+ 1.1864813566207886,
274
+ 1.1909078359603882,
275
+ 1.1720010042190552,
276
+ 1.2024695873260498,
277
+ 1.184259295463562,
278
+ 1.1832994222640991,
279
+ 1.1901695728302002,
280
+ 1.1858314275741577,
281
+ 1.189703106880188,
282
+ 1.1914129257202148,
283
+ 1.1867417097091675,
284
+ 1.1956098079681396,
285
+ 1.173346996307373,
286
+ 1.1576253175735474,
287
+ 1.1659398078918457,
288
+ 1.1706671714782715,
289
+ 1.1596122980117798,
290
+ 1.1892815828323364,
291
+ 1.1972129344940186,
292
+ 1.19241464138031,
293
+ 1.178011417388916,
294
+ 1.1707950830459595,
295
+ 1.1758860349655151,
296
+ 1.1905853748321533,
297
+ 1.1753077507019043,
298
+ 1.2021336555480957,
299
+ 1.1904995441436768,
300
+ 1.20547354221344,
301
+ 1.2040519714355469,
302
+ 1.199936866760254,
303
+ 1.1786856651306152,
304
+ 1.1978617906570435,
305
+ 1.1871380805969238,
306
+ 1.1854695081710815,
307
+ 1.1953637599945068,
308
+ 1.1860771179199219,
309
+ 1.2004879713058472,
310
+ 1.2112195491790771,
311
+ 1.1871473789215088,
312
+ 1.1972202062606812,
313
+ 1.202085256576538,
314
+ 1.1692326068878174,
315
+ 1.1849838495254517,
316
+ 1.172649621963501,
317
+ 1.183380365371704,
318
+ 1.1793898344039917,
319
+ 1.1886979341506958,
320
+ 1.199247121810913,
321
+ 1.1787561178207397,
322
+ 1.191156029701233,
323
+ 1.1869685649871826,
324
+ 1.1959763765335083,
325
+ 1.1932066679000854,
326
+ 1.1860380172729492,
327
+ 1.1964974403381348,
328
+ 1.1870709657669067,
329
+ 1.2076119184494019,
330
+ 1.190873622894287,
331
+ 1.1791012287139893,
332
+ 1.1994067430496216,
333
+ 1.1839807033538818,
334
+ 1.1767627000808716,
335
+ 1.182761311531067,
336
+ 1.1811927556991577,
337
+ 1.1604305505752563,
338
+ 1.1621254682540894,
339
+ 1.1772699356079102,
340
+ 1.1753520965576172,
341
+ 1.1899372339248657,
342
+ 1.2017736434936523,
343
+ 1.1756716966629028,
344
+ 1.177547574043274,
345
+ 1.1886162757873535,
346
+ 1.183774471282959,
347
+ 1.1928989887237549,
348
+ 1.2021952867507935,
349
+ 1.214611530303955,
350
+ 1.1996058225631714,
351
+ 1.1945533752441406,
352
+ 1.1771210432052612,
353
+ 1.1796740293502808,
354
+ 1.1888673305511475,
355
+ 1.1571354866027832,
356
+ 1.1721203327178955,
357
+ 1.1670677661895752,
358
+ 1.1839978694915771,
359
+ 1.1822810173034668,
360
+ 1.1918103694915771,
361
+ 1.1891390085220337,
362
+ 1.1786458492279053,
363
+ 1.1721917390823364,
364
+ 1.1732758283615112,
365
+ 1.1979188919067383,
366
+ 1.1955722570419312,
367
+ 1.1832976341247559,
368
+ 1.1741188764572144,
369
+ 1.2043707370758057,
370
+ 1.1764450073242188,
371
+ 1.1721179485321045,
372
+ 1.1779401302337646,
373
+ 1.1909362077713013,
374
+ 1.1969842910766602,
375
+ 1.1937925815582275,
376
+ 1.1807734966278076,
377
+ 1.1694432497024536,
378
+ 1.1688190698623657,
379
+ 1.1795167922973633,
380
+ 1.1818890571594238,
381
+ 1.1790721416473389,
382
+ 1.178292989730835,
383
+ 1.1742022037506104,
384
+ 1.1743216514587402,
385
+ 1.1756987571716309,
386
+ 1.181538462638855,
387
+ 1.1748591661453247,
388
+ 1.1566336154937744,
389
+ 1.1617696285247803,
390
+ 1.1603692770004272,
391
+ 1.1827890872955322,
392
+ 1.1907769441604614,
393
+ 1.1732205152511597,
394
+ 1.2019214630126953,
395
+ 1.2028619050979614,
396
+ 1.1665899753570557,
397
+ 1.1752562522888184,
398
+ 1.1812316179275513,
399
+ 1.1923351287841797,
400
+ 1.1864439249038696,
401
+ 1.1711478233337402,
402
+ 1.1727045774459839,
403
+ 1.193711757659912,
404
+ 1.1809033155441284,
405
+ 1.1779688596725464,
406
+ 1.197798728942871,
407
+ 1.177285075187683,
408
+ 1.19612455368042,
409
+ 1.1819348335266113,
410
+ 1.1648613214492798,
411
+ 1.1699203252792358,
412
+ 1.1693297624588013,
413
+ 1.1896964311599731,
414
+ 1.1841734647750854,
415
+ 1.1733728647232056,
416
+ 1.1771329641342163,
417
+ 1.1770458221435547,
418
+ 1.1866503953933716,
419
+ 1.1885470151901245,
420
+ 1.183171272277832,
421
+ 1.1934878826141357,
422
+ 1.1810551881790161,
423
+ 1.2044426202774048,
424
+ 1.185803771018982,
425
+ 1.1869324445724487,
426
+ 1.1943823099136353,
427
+ 1.1825374364852905,
428
+ 1.1850889921188354,
429
+ 1.1898788213729858,
430
+ 1.1807986497879028,
431
+ 1.1823703050613403,
432
+ 1.1995750665664673,
433
+ 1.2044109106063843,
434
+ 1.182163953781128,
435
+ 1.196732997894287,
436
+ 1.1864778995513916,
437
+ 1.1924642324447632,
438
+ 1.1838642358779907,
439
+ 1.2089372873306274,
440
+ 1.198960542678833,
441
+ 1.1776044368743896,
442
+ 1.1907669305801392,
443
+ 1.1888223886489868,
444
+ 1.1698299646377563,
445
+ 1.1767350435256958,
446
+ 1.1698613166809082,
447
+ 1.1779621839523315,
448
+ 1.1782807111740112,
449
+ 1.1709239482879639,
450
+ 1.1518797874450684,
451
+ 1.1623728275299072,
452
+ 1.1587841510772705,
453
+ 1.196305274963379,
454
+ 1.1878442764282227,
455
+ 1.1843911409378052,
456
+ 1.184215784072876,
457
+ 1.1766202449798584,
458
+ 1.1901315450668335,
459
+ 1.188637614250183,
460
+ 1.1854368448257446,
461
+ 1.2021831274032593,
462
+ 1.211521029472351,
463
+ 1.168962836265564,
464
+ 1.179579257965088,
465
+ 1.1832458972930908,
466
+ 1.2039830684661865,
467
+ 1.1861572265625,
468
+ 1.2029969692230225,
469
+ 1.183872103691101,
470
+ 1.1693336963653564,
471
+ 1.1633212566375732,
472
+ 1.1755105257034302,
473
+ 1.182979941368103,
474
+ 1.186937928199768,
475
+ 1.1888751983642578,
476
+ 1.1997274160385132,
477
+ 1.1877517700195312,
478
+ 1.1944247484207153,
479
+ 1.1706281900405884,
480
+ 1.1862152814865112,
481
+ 1.1946829557418823,
482
+ 1.1868892908096313,
483
+ 1.1801118850708008,
484
+ 1.1860278844833374,
485
+ 1.1928788423538208,
486
+ 1.1722557544708252,
487
+ 1.1746160984039307,
488
+ 1.1871765851974487,
489
+ 1.1841514110565186,
490
+ 1.18763267993927,
491
+ 1.1855189800262451,
492
+ 1.1904046535491943,
493
+ 1.1795110702514648,
494
+ 1.182649850845337,
495
+ 1.1681021451950073,
496
+ 1.1686221361160278,
497
+ 1.182666540145874,
498
+ 1.1854745149612427,
499
+ 1.1688344478607178,
500
+ 1.1908214092254639,
501
+ 1.181216835975647,
502
+ 1.1841514110565186,
503
+ 1.1695339679718018,
504
+ 1.1823294162750244,
505
+ 1.1697181463241577,
506
+ 1.1793817281723022,
507
+ 1.172363042831421,
508
+ 1.1719763278961182,
509
+ 1.1840194463729858,
510
+ 1.1832842826843262,
511
+ 1.1806825399398804,
512
+ 1.1812632083892822,
513
+ 1.1668567657470703,
514
+ 1.1679353713989258,
515
+ 1.1572754383087158,
516
+ 1.16542387008667,
517
+ 1.164404034614563,
518
+ 1.1733626127243042,
519
+ 1.1712552309036255,
520
+ 1.1854267120361328,
521
+ 1.1721429824829102,
522
+ 1.17854905128479,
523
+ 1.1806288957595825,
524
+ 1.1871265172958374,
525
+ 1.177438735961914,
526
+ 1.1793406009674072,
527
+ 1.1904667615890503,
528
+ 1.172619104385376,
529
+ 1.2039685249328613,
530
+ 1.1799837350845337,
531
+ 1.1897045373916626,
532
+ 1.1923959255218506,
533
+ 1.180289387702942,
534
+ 1.165611982345581,
535
+ 1.1690113544464111,
536
+ 1.143310785293579,
537
+ 1.1709858179092407,
538
+ 1.169960379600525,
539
+ 1.1784143447875977,
540
+ 1.1900914907455444,
541
+ 1.1758770942687988,
542
+ 1.161376714706421,
543
+ 1.1770209074020386,
544
+ 1.1764029264450073,
545
+ 1.1676234006881714,
546
+ 1.1836599111557007,
547
+ 1.188241958618164,
548
+ 1.1845201253890991,
549
+ 1.1684602499008179,
550
+ 1.1791136264801025,
551
+ 1.1843879222869873,
552
+ 1.1781315803527832,
553
+ 1.1605287790298462,
554
+ 1.169130563735962,
555
+ 1.1805342435836792,
556
+ 1.1813892126083374,
557
+ 1.1838997602462769,
558
+ 1.1814602613449097,
559
+ 1.161474347114563,
560
+ 1.1705350875854492,
561
+ 1.145563006401062,
562
+ 1.1677789688110352,
563
+ 1.1585681438446045,
564
+ 1.1654767990112305,
565
+ 1.1632990837097168,
566
+ 1.1423441171646118,
567
+ 1.1703851222991943,
568
+ 1.1898046731948853,
569
+ 1.2030270099639893,
570
+ 1.2030686140060425,
571
+ 1.1806628704071045,
572
+ 1.187082052230835,
573
+ 1.1703134775161743,
574
+ 1.172245740890503,
575
+ 1.1918859481811523,
576
+ 1.1876163482666016,
577
+ 1.184232234954834,
578
+ 1.190877079963684,
579
+ 1.1628695726394653,
580
+ 1.1591342687606812,
581
+ 1.162602186203003,
582
+ 1.1546332836151123,
583
+ 1.1870042085647583,
584
+ 1.2108657360076904,
585
+ 1.174151062965393,
586
+ 1.1719861030578613,
587
+ 1.190247654914856,
588
+ 1.1956061124801636,
589
+ 1.1800029277801514,
590
+ 1.1958308219909668,
591
+ 1.1929153203964233,
592
+ 1.185136079788208,
593
+ 1.161012053489685,
594
+ 1.17494535446167,
595
+ 1.171677589416504,
596
+ 1.1931885480880737,
597
+ 1.1890788078308105,
598
+ 1.1850494146347046,
599
+ 1.1904937028884888,
600
+ 1.1875544786453247,
601
+ 1.1761809587478638,
602
+ 1.221321940422058,
603
+ 1.188637614250183,
604
+ 1.1896241903305054,
605
+ 1.2011468410491943,
606
+ 1.1812806129455566,
607
+ 1.1658486127853394,
608
+ 1.1759060621261597,
609
+ 1.188565731048584,
610
+ 1.1870309114456177,
611
+ 1.1815286874771118,
612
+ 1.1917132139205933,
613
+ 1.1790279150009155,
614
+ 1.1715641021728516,
615
+ 1.1684935092926025,
616
+ 1.1779710054397583,
617
+ 1.1763150691986084,
618
+ 1.1772388219833374,
619
+ 1.1871941089630127,
620
+ 1.1720068454742432,
621
+ 1.1718281507492065,
622
+ 1.165635108947754,
623
+ 1.1807888746261597,
624
+ 1.1696679592132568,
625
+ 1.1629562377929688,
626
+ 1.1777632236480713,
627
+ 1.1775484085083008,
628
+ 1.192317247390747,
629
+ 1.1926894187927246,
630
+ 1.1891827583312988,
631
+ 1.2000333070755005,
632
+ 1.1843225955963135,
633
+ 1.1732652187347412,
634
+ 1.189595103263855,
635
+ 1.1895934343338013,
636
+ 1.1879085302352905,
637
+ 1.1710113286972046,
638
+ 1.1577082872390747,
639
+ 1.159170389175415,
640
+ 1.1639938354492188,
641
+ 1.19548499584198,
642
+ 1.1905370950698853,
643
+ 1.1731083393096924,
644
+ 1.1706724166870117,
645
+ 1.1756826639175415,
646
+ 1.1856400966644287,
647
+ 1.1896767616271973,
648
+ 1.2059513330459595,
649
+ 1.1939035654067993,
650
+ 1.1981772184371948,
651
+ 1.2033129930496216,
652
+ 1.195650339126587,
653
+ 1.2014687061309814,
654
+ 1.1919666528701782,
655
+ 1.1825531721115112,
656
+ 1.1845614910125732,
657
+ 1.2092127799987793,
658
+ 1.2055658102035522,
659
+ 1.1861203908920288,
660
+ 1.178829312324524,
661
+ 1.1978858709335327,
662
+ 1.1850509643554688,
663
+ 1.1806851625442505,
664
+ 1.1906406879425049,
665
+ 1.1862574815750122,
666
+ 1.1658309698104858,
667
+ 1.1617203950881958,
668
+ 1.1898258924484253,
669
+ 1.1993408203125,
670
+ 1.1881393194198608,
671
+ 1.2071610689163208,
672
+ 1.192646861076355,
673
+ 1.2040077447891235,
674
+ 1.1705176830291748,
675
+ 1.1810517311096191,
676
+ 1.1850613355636597,
677
+ 1.1912966966629028,
678
+ 1.187512755393982,
679
+ 1.1838747262954712,
680
+ 1.1860995292663574,
681
+ 1.1912832260131836,
682
+ 1.1819175481796265,
683
+ 1.1747677326202393,
684
+ 1.1882785558700562,
685
+ 1.1911450624465942,
686
+ 1.1726901531219482,
687
+ 1.1836665868759155,
688
+ 1.1914623975753784,
689
+ 1.1816469430923462,
690
+ 1.182998776435852,
691
+ 1.1827212572097778,
692
+ 1.1737395524978638,
693
+ 1.1852129697799683,
694
+ 1.171155333518982,
695
+ 1.1960346698760986,
696
+ 1.169358253479004,
697
+ 1.183545708656311,
698
+ 1.1857857704162598,
699
+ 1.1721312999725342,
700
+ 1.1484590768814087,
701
+ 1.1558016538619995,
702
+ 1.1779812574386597,
703
+ 1.1512290239334106,
704
+ 1.1916217803955078,
705
+ 1.160118579864502,
706
+ 1.1871981620788574,
707
+ 1.15802800655365,
708
+ 1.17695152759552,
709
+ 1.1750450134277344,
710
+ 1.167095422744751,
711
+ 1.165165662765503,
712
+ 1.1779025793075562,
713
+ 1.1827781200408936,
714
+ 1.1771739721298218,
715
+ 1.155316710472107,
716
+ 1.1760426759719849,
717
+ 1.1822549104690552,
718
+ 1.1627095937728882,
719
+ 1.1521966457366943,
720
+ 1.1773712635040283,
721
+ 1.1746187210083008,
722
+ 1.1667020320892334,
723
+ 1.1856580972671509,
724
+ 1.1895747184753418,
725
+ 1.1737127304077148,
726
+ 1.1716742515563965,
727
+ 1.157777190208435,
728
+ 1.1672111749649048,
729
+ 1.1863040924072266,
730
+ 1.1786452531814575,
731
+ 1.1738377809524536,
732
+ 1.1582422256469727,
733
+ 1.1774961948394775,
734
+ 1.1738237142562866,
735
+ 1.1801587343215942,
736
+ 1.16957688331604,
737
+ 1.1701054573059082,
738
+ 1.1586607694625854,
739
+ 1.18144953250885,
740
+ 1.1607602834701538,
741
+ 1.169683575630188,
742
+ 1.1698276996612549,
743
+ 1.1855425834655762,
744
+ 1.1916500329971313,
745
+ 1.1951706409454346,
746
+ 1.2042001485824585,
747
+ 1.1771491765975952,
748
+ 1.1845154762268066,
749
+ 1.174803614616394,
750
+ 1.2050398588180542,
751
+ 1.1911991834640503,
752
+ 1.1969043016433716,
753
+ 1.1906063556671143,
754
+ 1.1917093992233276,
755
+ 1.1870782375335693,
756
+ 1.1972330808639526,
757
+ 1.1856465339660645,
758
+ 1.1745870113372803,
759
+ 1.1900062561035156,
760
+ 1.2050567865371704,
761
+ 1.1745399236679077,
762
+ 1.1732134819030762,
763
+ 1.1678528785705566,
764
+ 1.1828529834747314,
765
+ 1.1751713752746582,
766
+ 1.1639580726623535,
767
+ 1.164407730102539,
768
+ 1.1699215173721313,
769
+ 1.171048641204834,
770
+ 1.1696008443832397,
771
+ 1.1758623123168945,
772
+ 1.157468318939209,
773
+ 1.1717922687530518,
774
+ 1.1717329025268555,
775
+ 1.1745047569274902,
776
+ 1.18959641456604,
777
+ 1.1867151260375977,
778
+ 1.191581130027771,
779
+ 1.1754214763641357,
780
+ 1.1799595355987549,
781
+ 1.1841192245483398,
782
+ 1.1832220554351807,
783
+ 1.1865273714065552,
784
+ 1.186246395111084,
785
+ 1.1785590648651123,
786
+ 1.1964834928512573,
787
+ 1.1761178970336914,
788
+ 1.1858810186386108,
789
+ 1.1953198909759521,
790
+ 1.1977276802062988,
791
+ 1.2040497064590454,
792
+ 1.2192941904067993,
793
+ 1.2177897691726685,
794
+ 1.2119767665863037,
795
+ 1.209818959236145,
796
+ 1.2133588790893555,
797
+ 1.1878130435943604,
798
+ 1.1959941387176514,
799
+ 1.1949849128723145,
800
+ 1.2028985023498535,
801
+ 1.1965079307556152,
802
+ 1.2039313316345215,
803
+ 1.203460931777954,
804
+ 1.2009963989257812,
805
+ 1.1950546503067017,
806
+ 1.2014076709747314,
807
+ 1.197304129600525,
808
+ 1.1797893047332764,
809
+ 1.1842625141143799,
810
+ 1.201989769935608,
811
+ 1.196181058883667,
812
+ 1.1806049346923828,
813
+ 1.1974319219589233,
814
+ 1.176407814025879,
815
+ 1.1893515586853027,
816
+ 1.1628488302230835,
817
+ 1.1823219060897827,
818
+ 1.1665904521942139,
819
+ 1.1863696575164795,
820
+ 1.1976608037948608,
821
+ 1.1697982549667358,
822
+ 1.18315851688385,
823
+ 1.2016267776489258,
824
+ 1.1986582279205322,
825
+ 1.1908601522445679,
826
+ 1.1929794549942017,
827
+ 1.202155351638794,
828
+ 1.1971288919448853,
829
+ 1.2099502086639404,
830
+ 1.198492407798767,
831
+ 1.19373619556427,
832
+ 1.1917893886566162,
833
+ 1.1892192363739014,
834
+ 1.2005863189697266,
835
+ 1.1939066648483276,
836
+ 1.1824358701705933,
837
+ 1.186439037322998,
838
+ 1.1842061281204224,
839
+ 1.2007131576538086,
840
+ 1.1863443851470947,
841
+ 1.1865917444229126,
842
+ 1.177659511566162,
843
+ 1.1765046119689941,
844
+ 1.180537462234497,
845
+ 1.1549766063690186,
846
+ 1.1807894706726074,
847
+ 1.1623177528381348,
848
+ 1.1693334579467773,
849
+ 1.1686609983444214,
850
+ 1.163918137550354,
851
+ 1.1630021333694458,
852
+ 1.1699965000152588,
853
+ 1.1495908498764038,
854
+ 1.1707266569137573,
855
+ 1.1783634424209595,
856
+ 1.1719781160354614,
857
+ 1.1731724739074707,
858
+ 1.169790506362915,
859
+ 1.200078010559082,
860
+ 1.1708924770355225,
861
+ 1.1718769073486328,
862
+ 1.1777746677398682,
863
+ 1.177957534790039,
864
+ 1.167918086051941,
865
+ 1.1868177652359009,
866
+ 1.1715221405029297,
867
+ 1.1646372079849243,
868
+ 1.1670223474502563,
869
+ 1.1596729755401611,
870
+ 1.1565213203430176,
871
+ 1.1671161651611328,
872
+ 1.1719191074371338,
873
+ 1.18052077293396,
874
+ 1.1906099319458008,
875
+ 1.188364028930664,
876
+ 1.1768568754196167,
877
+ 1.1867543458938599,
878
+ 1.1887328624725342,
879
+ 1.17409348487854,
880
+ 1.2051172256469727,
881
+ 1.200881838798523,
882
+ 1.1796622276306152,
883
+ 1.207094430923462,
884
+ 1.1946803331375122,
885
+ 1.1943477392196655,
886
+ 1.2045429944992065,
887
+ 1.1942797899246216,
888
+ 1.1979637145996094,
889
+ 1.2066044807434082,
890
+ 1.1930480003356934,
891
+ 1.1631766557693481,
892
+ 1.1813480854034424,
893
+ 1.1933718919754028,
894
+ 1.2016949653625488,
895
+ 1.182196021080017,
896
+ 1.1968886852264404,
897
+ 1.196536898612976,
898
+ 1.2028003931045532,
899
+ 1.1912072896957397,
900
+ 1.158354640007019,
901
+ 1.169467568397522,
902
+ 1.1804490089416504,
903
+ 1.1933302879333496,
904
+ 1.1711817979812622,
905
+ 1.1713587045669556,
906
+ 1.1744400262832642,
907
+ 1.162716031074524,
908
+ 1.1727286577224731,
909
+ 1.1757131814956665,
910
+ 1.1972055435180664,
911
+ 1.177722454071045,
912
+ 1.167620301246643,
913
+ 1.1772010326385498,
914
+ 1.2070187330245972,
915
+ 1.1801481246948242,
916
+ 1.2000607252120972,
917
+ 1.1931495666503906,
918
+ 1.2002906799316406,
919
+ 1.1864757537841797,
920
+ 1.1756958961486816,
921
+ 1.1884797811508179,
922
+ 1.1714709997177124,
923
+ 1.1664623022079468,
924
+ 1.1709355115890503,
925
+ 1.177743911743164,
926
+ 1.1712617874145508,
927
+ 1.1492226123809814,
928
+ 1.1728687286376953,
929
+ 1.1638091802597046,
930
+ 1.168759822845459,
931
+ 1.1991459131240845,
932
+ 1.1833388805389404,
933
+ 1.1811625957489014,
934
+ 1.1839226484298706,
935
+ 1.1714085340499878,
936
+ 1.1703544855117798,
937
+ 1.1859018802642822,
938
+ 1.1844600439071655,
939
+ 1.185117244720459,
940
+ 1.17782461643219,
941
+ 1.1909703016281128,
942
+ 1.1976803541183472,
943
+ 1.1599266529083252,
944
+ 1.1670763492584229,
945
+ 1.180952548980713,
946
+ 1.1957252025604248,
947
+ 1.1753188371658325,
948
+ 1.1699641942977905,
949
+ 1.1818947792053223,
950
+ 1.1743218898773193,
951
+ 1.1657239198684692,
952
+ 1.1766839027404785,
953
+ 1.164492130279541,
954
+ 1.1765127182006836,
955
+ 1.1734671592712402,
956
+ 1.1644699573516846,
957
+ 1.1765919923782349,
958
+ 1.1813223361968994,
959
+ 1.174451231956482,
960
+ 1.1579902172088623,
961
+ 1.1849634647369385,
962
+ 1.1936694383621216,
963
+ 1.1806377172470093,
964
+ 1.1795616149902344,
965
+ 1.184593677520752,
966
+ 1.1658254861831665,
967
+ 1.1908704042434692,
968
+ 1.1860942840576172,
969
+ 1.1876423358917236,
970
+ 1.1860101222991943,
971
+ 1.1915197372436523,
972
+ 1.2003463506698608,
973
+ 1.2037749290466309,
974
+ 1.1947053670883179,
975
+ 1.1821924448013306,
976
+ 1.1770496368408203,
977
+ 1.1699756383895874,
978
+ 1.178870439529419,
979
+ 1.1933408975601196,
980
+ 1.1794772148132324,
981
+ 1.1815719604492188,
982
+ 1.1760914325714111,
983
+ 1.1869184970855713,
984
+ 1.1812492609024048,
985
+ 1.1982773542404175,
986
+ 1.1700193881988525,
987
+ 1.176034927368164,
988
+ 1.1658523082733154,
989
+ 1.176513910293579,
990
+ 1.1835285425186157,
991
+ 1.1681748628616333,
992
+ 1.1901490688323975,
993
+ 1.1612088680267334,
994
+ 1.1675740480422974,
995
+ 1.1573597192764282,
996
+ 1.1861889362335205,
997
+ 1.1713905334472656,
998
+ 1.159101128578186,
999
+ 1.1718324422836304,
1000
+ 1.1888327598571777,
1001
+ 1.1637487411499023,
1002
+ 1.2005668878555298,
1003
+ 1.1917754411697388,
1004
+ 1.1837407350540161,
1005
+ 1.1723583936691284
1006
+ ],
1007
+ "average_density": 1.182385802268982,
1008
+ "density_deviation": 0.1846128022689819,
1009
+ "reference_density": 0.997773
1010
+ }
MACE-OFF_ext/water_radial_distribution/result.json CHANGED
@@ -1,5 +1,6 @@
1
  {
2
- "score": 0.7819332673805579,
 
3
  "radii": [
4
  -1.0842021724855044e-18,
5
  0.009999999999999995,
@@ -2239,1778 +2240,1777 @@
2239
  0.0,
2240
  0.0,
2241
  0.0,
 
2242
  0.0,
2243
- 0.0,
2244
- 0.0,
2245
- 0.000675655174092834,
2246
- 0.0006700364525622079,
2247
- 0.0014950969386285588,
2248
- 0.0014827663124110046,
2249
- 0.00375816831727972,
2250
- 0.003889488862195212,
2251
- 0.011091182976725782,
2252
- 0.013233320509127237,
2253
- 0.022140890648333505,
2254
- 0.029649638669982877,
2255
- 0.042639571921794926,
2256
- 0.0560386390735568,
2257
- 0.08101570314898762,
2258
- 0.11881373614069021,
2259
- 0.14274796387847807,
2260
- 0.19157669935235191,
2261
- 0.23993336975049792,
2262
- 0.31358889272228835,
2263
- 0.38229487775069687,
2264
- 0.44978334610670795,
2265
- 0.5458499358519107,
2266
- 0.638287169568397,
2267
- 0.757763682852067,
2268
- 0.8874890814283524,
2269
- 1.0067142965078568,
2270
- 1.11774290833749,
2271
- 1.2695250042062527,
2272
- 1.410815558299142,
2273
- 1.5601085386872575,
2274
- 1.6918238697215022,
2275
- 1.834074976847222,
2276
- 1.9684849747896382,
2277
- 2.1358113114291695,
2278
- 2.2029484093069387,
2279
- 2.3322228058746726,
2280
- 2.465338001668414,
2281
- 2.501026104689735,
2282
- 2.6158029679076606,
2283
- 2.70044112819266,
2284
- 2.7268666074538204,
2285
- 2.7897821456562375,
2286
- 2.766444832350513,
2287
- 2.8175399831252896,
2288
- 2.826711724428757,
2289
- 2.8101435108777126,
2290
- 2.7836895912284274,
2291
- 2.7803443427027186,
2292
- 2.7313278163096646,
2293
- 2.677303129101947,
2294
- 2.667583806007936,
2295
- 2.6198123383576886,
2296
- 2.54693639479485,
2297
- 2.458819145289254,
2298
- 2.457509781119365,
2299
- 2.3573705748035807,
2300
- 2.294924794156565,
2301
- 2.2324940277591234,
2302
- 2.159400324931903,
2303
- 2.0824259382327885,
2304
- 2.049568336553388,
2305
- 2.0065264099041924,
2306
- 1.950075107199711,
2307
- 1.8825075312107167,
2308
- 1.8296492192168632,
2309
- 1.808869505107225,
2310
- 1.7580462217464474,
2311
- 1.7089904073506768,
2312
- 1.6589916020987259,
2313
- 1.612678102935909,
2314
- 1.5743548876832807,
2315
- 1.545284692429832,
2316
- 1.5264959194853087,
2317
- 1.483875188677362,
2318
- 1.4623851568756896,
2319
- 1.431684413775891,
2320
- 1.4045738309794098,
2321
- 1.3823483342439808,
2322
- 1.391488667638627,
2323
- 1.3451812392815503,
2324
- 1.3460847502938615,
2325
- 1.3162302551136547,
2326
- 1.2920928313674682,
2327
- 1.3073707634726808,
2328
- 1.2729279079445495,
2329
- 1.2614514195241255,
2330
- 1.2540443522356801,
2331
- 1.2463390349103114,
2332
- 1.2404294788429076,
2333
- 1.221394761406949,
2334
- 1.1922551351762043,
2335
- 1.1895645103952508,
2336
- 1.194681346621227,
2337
- 1.1906439917765614,
2338
- 1.1718400010844747,
2339
- 1.1880443579530076,
2340
- 1.1649402366733843,
2341
- 1.1405428530508261,
2342
- 1.1402592710267194,
2343
- 1.153722070216505,
2344
- 1.1415847209015648,
2345
- 1.1389735860042687,
2346
- 1.1375418818831422,
2347
- 1.118184541849284,
2348
- 1.1197391795002858,
2349
- 1.096817376484489,
2350
- 1.0902051992665698,
2351
- 1.1030252179526085,
2352
- 1.0878736935075646,
2353
- 1.102606973313366,
2354
- 1.076520739053187,
2355
- 1.0714694259283815,
2356
- 1.0817383083915786,
2357
- 1.0748001880454219,
2358
- 1.0711160493571932,
2359
- 1.073805645245576,
2360
- 1.0546586041293564,
2361
- 1.0625061216329375,
2362
- 1.054337576001305,
2363
- 1.054041372891186,
2364
- 1.0648738620936464,
2365
- 1.0610458723077671,
2366
- 1.0285067813494089,
2367
- 1.0497659259992482,
2368
- 1.0388201553140752,
2369
- 1.0410858318849776,
2370
- 1.021318927558786,
2371
- 1.0213793105882998,
2372
- 1.0069462328983738,
2373
- 1.011710163683792,
2374
- 1.0152675624498428,
2375
- 1.0198345085378222,
2376
- 1.0045328041519241,
2377
- 1.0195938200470902,
2378
- 1.0090994555769521,
2379
- 1.0113244409972435,
2380
- 1.013925108270167,
2381
- 0.9999482471085259,
2382
- 0.9852183193204208,
2383
- 1.010004131668746,
2384
- 1.0011558603185193,
2385
- 1.0064927328786262,
2386
- 1.0046769170103014,
2387
- 1.0027333369297013,
2388
- 1.0019203564492027,
2389
- 0.9939984365613147,
2390
- 0.9975307348421586,
2391
- 0.9898168302482521,
2392
- 0.9885803115462728,
2393
- 0.9923683148606856,
2394
- 0.992194625201229,
2395
- 0.9931573196667203,
2396
- 0.9846452227437636,
2397
- 0.9769644389204653,
2398
- 0.9920162369437467,
2399
- 0.9972194250256473,
2400
- 0.9850161175371197,
2401
- 0.9666158027191739,
2402
- 0.9917656074311724,
2403
- 0.977286786767987,
2404
- 0.9861478385853271,
2405
- 0.9928472882027819,
2406
- 0.9917486731799074,
2407
- 1.0046293411207983,
2408
- 0.9890099506401606,
2409
- 0.9850583466099253,
2410
- 1.0127602908216409,
2411
- 0.9944710584659595,
2412
- 0.9880563341057524,
2413
- 0.9991083802546574,
2414
- 0.9990855761502864,
2415
- 0.9946674758488331,
2416
- 1.0012434783806448,
2417
- 1.0216807249231736,
2418
- 1.0074619372871103,
2419
- 1.01333677854549,
2420
- 1.0137389647398631,
2421
- 1.0257782629573453,
2422
- 1.019625982313527,
2423
- 1.0246736828287526,
2424
- 1.0235318718214006,
2425
- 1.0215649004988008,
2426
- 1.0147917074843569,
2427
- 1.0462862994790942,
2428
- 1.0335316000916859,
2429
- 1.0314547427490601,
2430
- 1.0324451335011267,
2431
- 1.0335216279353552,
2432
- 1.0383515049855785,
2433
- 1.0354517048787055,
2434
- 1.040046958111463,
2435
- 1.0451648487817111,
2436
- 1.0381697913663839,
2437
- 1.046394975242841,
2438
- 1.0372133299877848,
2439
- 1.0430806476861259,
2440
- 1.0405332640152303,
2441
- 1.0311146371992719,
2442
- 1.0384193793078191,
2443
- 1.0372090137723327,
2444
- 1.0354959270365411,
2445
- 1.049057425947421,
2446
- 1.044842616037619,
2447
- 1.056580562592491,
2448
- 1.0430140947368025,
2449
- 1.0365406129156596,
2450
- 1.041763367227702,
2451
- 1.038499538246157,
2452
- 1.0317135671144926,
2453
- 1.0444382400804517,
2454
- 1.0415114195814548,
2455
- 1.043673395944948,
2456
- 1.0340370593429775,
2457
- 1.0250450644333697,
2458
- 1.0256621595116764,
2459
- 1.0280505087623577,
2460
- 1.0270374806067155,
2461
- 1.0259302054483814,
2462
- 1.0247299512502435,
2463
- 1.0194648881298618,
2464
- 1.042662193476452,
2465
- 1.0211333068642803,
2466
- 1.0301954299413603,
2467
- 1.0091143440118207,
2468
- 1.0361222298730124,
2469
- 1.0132426924572357,
2470
- 1.0260890151104314,
2471
- 1.0129790570419586,
2472
- 1.0240094224464782,
2473
- 1.0144966523937888,
2474
- 1.0116636121236782,
2475
- 1.0119160169477486,
2476
- 1.0079203219056323,
2477
- 1.0143877266707624,
2478
- 1.0223937627746418,
2479
- 1.0149271186580733,
2480
- 1.013097065101263,
2481
- 1.006441123883868,
2482
- 1.0017483980638873,
2483
- 1.006118558638657,
2484
- 1.0003508082435666,
2485
- 1.006817586514416,
2486
- 0.9996117173128152,
2487
- 0.9948758024008598,
2488
- 1.0045816323589167,
2489
- 0.9939328619867176,
2490
- 0.9980675452097719,
2491
- 0.9887057016672717,
2492
- 1.0001231771801533,
2493
- 0.9879243734951789,
2494
- 0.9963179272748375,
2495
- 0.9844192727638184,
2496
- 0.9934656197558862,
2497
- 0.9798978110326073,
2498
- 0.9814589982616779,
2499
- 0.9918917983526102,
2500
- 0.9934944110075551,
2501
- 0.9851921723865427,
2502
- 0.9841650646311557,
2503
- 0.9741150375619955,
2504
- 0.9827341902265992,
2505
- 0.9661671552321837,
2506
- 0.9704111225209907,
2507
- 0.9759205089098884,
2508
- 0.9766307211902419,
2509
- 0.9705013852468211,
2510
- 0.9652106203685359,
2511
- 0.9606729500363653,
2512
- 0.974854985021755,
2513
- 0.9685358352135832,
2514
- 0.961959733155339,
2515
- 0.9658926119498839,
2516
- 0.9634068545343855,
2517
- 0.9677320189406659,
2518
- 0.9593179219078354,
2519
- 0.9651872143641643,
2520
- 0.9713688173785443,
2521
- 0.9615613137525668,
2522
- 0.9578017066824639,
2523
- 0.9572405678625632,
2524
- 0.9570721626365747,
2525
- 0.957220327421894,
2526
- 0.9483326134594283,
2527
- 0.9497431525903488,
2528
- 0.9462848243010415,
2529
- 0.9480665683141333,
2530
- 0.9392859021959434,
2531
- 0.9407169408484851,
2532
- 0.9533943127742376,
2533
- 0.9484941412350175,
2534
- 0.9323761751790502,
2535
- 0.935129568101522,
2536
- 0.9403286646790432,
2537
- 0.9435314947812417,
2538
- 0.9327604530212502,
2539
- 0.930520331941649,
2540
- 0.9341102235509423,
2541
- 0.9373634113407227,
2542
- 0.9288314570707411,
2543
- 0.9365841063637148,
2544
- 0.9384391738421549,
2545
- 0.9273881140804233,
2546
- 0.9193241684503396,
2547
- 0.9296425761585729,
2548
- 0.9321930280618327,
2549
- 0.924835860537199,
2550
- 0.9389143068361308,
2551
- 0.9302420007458074,
2552
- 0.9337637607424525,
2553
- 0.9257092145308744,
2554
- 0.928534738592148,
2555
- 0.9280362861388913,
2556
- 0.9451737975130157,
2557
- 0.9310361867207908,
2558
- 0.9404270298685319,
2559
- 0.9323593963151023,
2560
- 0.9302225619451232,
2561
- 0.9406872578336559,
2562
- 0.9355274905163518,
2563
- 0.9428384121575819,
2564
- 0.9474569866092308,
2565
- 0.9353936999680699,
2566
- 0.9419629710789452,
2567
- 0.9601293225028766,
2568
- 0.9587928257696131,
2569
- 0.9576728379477003,
2570
- 0.9517926100095233,
2571
- 0.9605465907537732,
2572
- 0.9719434537568807,
2573
- 0.9640463139868146,
2574
- 0.9709425902473546,
2575
- 0.9673539780942232,
2576
- 0.9863542260107552,
2577
- 0.9782563177704587,
2578
- 0.9830369501911378,
2579
- 0.9806666761339627,
2580
- 0.9901085872358628,
2581
- 0.9892941715080031,
2582
- 0.9906605488507372,
2583
- 0.9923303075386495,
2584
- 1.0014626579200387,
2585
- 1.0001361486092757,
2586
- 1.0171978194722262,
2587
- 1.0048099511268715,
2588
- 1.0213563987919745,
2589
- 1.0167768910695947,
2590
- 1.0135523721832824,
2591
- 1.0177588430742233,
2592
- 1.0237570535837042,
2593
- 1.0262923037751608,
2594
- 1.0282183615650273,
2595
- 1.036271866399955,
2596
- 1.0334827187778046,
2597
- 1.0392699373473218,
2598
- 1.0398914689275545,
2599
- 1.0488989212056365,
2600
- 1.0455890139608468,
2601
- 1.0546959058556633,
2602
- 1.0529795119540861,
2603
- 1.0509979747967666,
2604
- 1.0550945314397764,
2605
- 1.058485620245008,
2606
- 1.0592753158965211,
2607
- 1.0646484276641137,
2608
- 1.0605818541794558,
2609
- 1.0837352373648257,
2610
- 1.0703640401000072,
2611
- 1.070439935722472,
2612
- 1.072900380495118,
2613
- 1.0644188774857177,
2614
- 1.0762676670230769,
2615
- 1.07796508053808,
2616
- 1.0814347547498377,
2617
- 1.0817228496978677,
2618
- 1.088469238384205,
2619
- 1.085280324431705,
2620
- 1.0897843559695857,
2621
- 1.0781820496930545,
2622
- 1.0825921871523363,
2623
- 1.0903389685108897,
2624
- 1.0897942502074098,
2625
- 1.0900531630986205,
2626
- 1.0927896617536552,
2627
- 1.0998062453426556,
2628
- 1.0886413713013148,
2629
- 1.0940737571743342,
2630
- 1.0940390490011134,
2631
- 1.1049164735058465,
2632
- 1.0961940932520862,
2633
- 1.0988359825555913,
2634
- 1.0971252243158987,
2635
- 1.105174622155353,
2636
- 1.1054369266517812,
2637
- 1.1032445103113915,
2638
- 1.0927507162076604,
2639
- 1.100016374956342,
2640
- 1.0922523197889198,
2641
- 1.1047511917736326,
2642
- 1.0941238937485847,
2643
- 1.0971828537516497,
2644
- 1.097894290612269,
2645
- 1.0907744449995054,
2646
- 1.097049953886018,
2647
- 1.098114860381189,
2648
- 1.098231435323907,
2649
- 1.0988553811531148,
2650
- 1.097818394193326,
2651
- 1.1060130479881571,
2652
- 1.09299652000027,
2653
- 1.095290536306586,
2654
- 1.0919126190611748,
2655
- 1.0961784029109467,
2656
- 1.094657920142354,
2657
- 1.0947352663725742,
2658
- 1.0879979226092857,
2659
- 1.095642469109937,
2660
- 1.0946630621120297,
2661
- 1.0899512750900697,
2662
- 1.0947023242186293,
2663
- 1.0917747830729936,
2664
- 1.094007768157888,
2665
- 1.091001123990063,
2666
- 1.0914409140517494,
2667
- 1.0926901226200534,
2668
- 1.0840634791946424,
2669
- 1.0922317166358053,
2670
- 1.093167938413858,
2671
- 1.0938317753546665,
2672
- 1.0828925143238308,
2673
- 1.0838986480206945,
2674
- 1.081974852654765,
2675
- 1.0857490296768755,
2676
- 1.0920536248758295,
2677
- 1.0867223650890379,
2678
- 1.0752432090829884,
2679
- 1.090498207723205,
2680
- 1.0867762035456847,
2681
- 1.073605562617801,
2682
- 1.0803762029386768,
2683
- 1.0821340177110268,
2684
- 1.0813160500792476,
2685
- 1.0779031659253775,
2686
- 1.0730241646629706,
2687
- 1.0706241390278604,
2688
- 1.0903674247612394,
2689
- 1.0657696588511174,
2690
- 1.0695436930548798,
2691
- 1.073764104821567,
2692
- 1.074551914900621,
2693
- 1.0736951385179885,
2694
- 1.069475476785433,
2695
- 1.064787979553959,
2696
- 1.066831116587299,
2697
- 1.060512416019882,
2698
- 1.0665769749220002,
2699
- 1.0626974242263563,
2700
- 1.0622013061830342,
2701
- 1.0638010407940919,
2702
- 1.0596309368394536,
2703
- 1.0507932279654986,
2704
- 1.0574488175416539,
2705
- 1.054504366758201,
2706
- 1.05434882908655,
2707
- 1.0518140813646075,
2708
- 1.0469596038343405,
2709
- 1.0489225424466864,
2710
- 1.0530505010446887,
2711
- 1.0452703358417266,
2712
- 1.0520094978834194,
2713
- 1.045850642265392,
2714
- 1.0404538001895502,
2715
- 1.0442580294991148,
2716
- 1.035078848676891,
2717
- 1.0342687780762496,
2718
- 1.029214868881091,
2719
- 1.0360093883588508,
2720
- 1.035872669534227,
2721
- 1.031656014607974,
2722
- 1.0300184719777463,
2723
- 1.0226805049889038,
2724
- 1.0240448926968386,
2725
- 1.0266668877049088,
2726
- 1.0304987771449892,
2727
- 1.0288115484575904,
2728
- 1.0167645685351965,
2729
- 1.0287756697271198,
2730
- 1.0188489942705645,
2731
- 1.0187386932598794,
2732
- 1.0126391434163913,
2733
- 1.0144008657777803,
2734
- 1.0200268303958608,
2735
- 1.0119289384965682,
2736
- 1.007691866593559,
2737
- 1.0039616942838911,
2738
- 1.0109082240729412,
2739
- 1.0087264799418707,
2740
- 1.0009115551953593,
2741
- 0.9989756892085743,
2742
- 0.9979728510425675,
2743
- 1.0027804109996616,
2744
- 0.98481180842426,
2745
- 0.9959465952081688,
2746
- 1.0003926376843393,
2747
- 1.0002598798408857,
2748
- 0.9961811176386419,
2749
- 0.9915089562866349,
2750
- 0.9834593052072836,
2751
- 0.9909905402136243,
2752
- 0.9866711203449743,
2753
- 1.000457655688766,
2754
- 0.9896448757199797,
2755
- 0.9833751194105909,
2756
- 0.9868266806025806,
2757
- 0.9857913763285511,
2758
- 0.9833078290492268,
2759
- 0.9839820505592333,
2760
- 0.987585298274578,
2761
- 0.9800452949419739,
2762
- 0.9807800057155651,
2763
- 0.9750924452663287,
2764
- 0.9806826395237048,
2765
- 0.9745997454822082,
2766
- 0.9709843115118242,
2767
- 0.9701834935668695,
2768
- 0.9814972951717291,
2769
- 0.9767717034016415,
2770
- 0.9735551802832554,
2771
- 0.9790077413150625,
2772
- 0.9703854673567434,
2773
- 0.9696116857678108,
2774
- 0.979553349479913,
2775
- 0.9679684409890701,
2776
- 0.9698822527348779,
2777
- 0.9691534180576845,
2778
- 0.9712744116040035,
2779
- 0.9705876934435044,
2780
- 0.9712058409384491,
2781
- 0.9669019344359635,
2782
- 0.9753550884101401,
2783
- 0.970017399830414,
2784
- 0.9704743796898736,
2785
- 0.9647726670715672,
2786
- 0.9689453443453453,
2787
- 0.9699614803350081,
2788
- 0.9679241268779774,
2789
- 0.9658153226282156,
2790
- 0.9679053428823272,
2791
- 0.9640160813356683,
2792
- 0.9666248018755134,
2793
- 0.972286027202056,
2794
- 0.9631227693482335,
2795
- 0.966774101378366,
2796
- 0.9675901650360192,
2797
- 0.9781912588118384,
2798
- 0.9683546890986204,
2799
- 0.9785414023856499,
2800
- 0.9701246461614563,
2801
- 0.9617776473684019,
2802
- 0.9744837813802397,
2803
- 0.9709007200872877,
2804
- 0.9733931483359362,
2805
- 0.975582906584587,
2806
- 0.9695272723763587,
2807
- 0.9724014453931991,
2808
- 0.9702180281367822,
2809
- 0.9727260097965093,
2810
- 0.9724720981675807,
2811
- 0.9672881385904999,
2812
- 0.9797713349069707,
2813
- 0.9764112854751319,
2814
- 0.9789172576391277,
2815
- 0.9747001289569279,
2816
- 0.9782949529975121,
2817
- 0.9740648393370193,
2818
- 0.9776229937931854,
2819
- 0.9780660216492818,
2820
- 0.9830763031075297,
2821
- 0.9826844413719018,
2822
- 0.9778140046304051,
2823
- 0.9809580562297174,
2824
- 0.9898372628328813,
2825
- 0.9829479854068746,
2826
- 0.9863348223144487,
2827
- 0.9845776724563097,
2828
- 0.9892091564416784,
2829
- 0.9795987471240144,
2830
- 0.991788209189794,
2831
- 0.9890025796956343,
2832
- 0.9949105239422285,
2833
- 0.993070208079518,
2834
- 0.9873234535345338,
2835
- 0.998785900353082,
2836
- 0.9971649575507048,
2837
- 1.0004391295880612,
2838
- 0.9985513964601302,
2839
- 0.9961275434362441,
2840
- 0.9964867755506965,
2841
- 1.001726415631957,
2842
- 0.9978956131028403,
2843
- 0.9963526981854999,
2844
- 0.9963943533214377,
2845
- 1.004602260171353,
2846
- 1.0104710098840075,
2847
- 0.9998434519201205,
2848
- 1.0084798998941122,
2849
- 1.0003184629913549,
2850
- 0.9988298647791275,
2851
- 1.0097368226947807,
2852
- 1.0028485089254646,
2853
- 1.0131778988725293,
2854
- 1.009273566388996,
2855
- 1.0135903359774083,
2856
- 1.0182445776646334,
2857
- 1.0157330226305545,
2858
- 1.0124329412906032,
2859
- 1.0154575835168687,
2860
- 1.0205158742052673,
2861
- 1.0166518508666356,
2862
- 1.016384735460278,
2863
- 1.012871231266936,
2864
- 1.0140503587937608,
2865
- 1.012749887974276,
2866
- 1.0159273665589539,
2867
- 1.0192435435939275,
2868
- 1.01493230886523,
2869
- 1.0181263410281345,
2870
- 1.0210185231050797,
2871
- 1.0207739701558574,
2872
- 1.0257383393514277,
2873
- 1.0167759190186723,
2874
- 1.0196978368432146,
2875
- 1.0229613702513467,
2876
- 1.0199864620999308,
2877
- 1.0283798519659062,
2878
- 1.0238780886766887,
2879
- 1.0178497239571913,
2880
- 1.0271171632381204,
2881
- 1.021595061353919,
2882
- 1.025827307330017,
2883
- 1.0220842274150106,
2884
- 1.0204457344064841,
2885
- 1.018100246608585,
2886
- 1.0299041660675994,
2887
- 1.0342802547810326,
2888
- 1.0265534057347998,
2889
- 1.022620842254627,
2890
- 1.0238273880496862,
2891
- 1.028265765635631,
2892
- 1.0274331685299334,
2893
- 1.0271167768766618,
2894
- 1.0293197971047248,
2895
- 1.02281794586694,
2896
- 1.024528305697714,
2897
- 1.0194345341759858,
2898
- 1.026572298781921,
2899
- 1.027807414376152,
2900
- 1.0292638097581959,
2901
- 1.0333851766591575,
2902
- 1.0251908005906973,
2903
- 1.0197764498925017,
2904
- 1.0223163848245687,
2905
- 1.0286388775216595,
2906
- 1.0198504542691273,
2907
- 1.032765481967076,
2908
- 1.023302104949081,
2909
- 1.0239004378822605,
2910
- 1.0239741302720933,
2911
- 1.0301944266863783,
2912
- 1.0252885083224643,
2913
- 1.0250345143388724,
2914
- 1.0296709221966651,
2915
- 1.0238918690830978,
2916
- 1.0262567548311479,
2917
- 1.0231562710138973,
2918
- 1.0234426182181016,
2919
- 1.0241419556910663,
2920
- 1.0235884210427624,
2921
- 1.0264691374556993,
2922
- 1.030599761874535,
2923
- 1.0201606370304102,
2924
- 1.0219923017753605,
2925
- 1.0280177335772274,
2926
- 1.0250203606247448,
2927
- 1.0240014081357904,
2928
- 1.0227688104040236,
2929
- 1.0239628085505112,
2930
- 1.0186737614926318,
2931
- 1.023159436168637,
2932
- 1.0223460615342912,
2933
- 1.0237569555556878,
2934
- 1.0233779920772195,
2935
- 1.021321332249393,
2936
- 1.026477709093973,
2937
- 1.0174277799080151,
2938
- 1.0208661979470484,
2939
- 1.0261496642549843,
2940
- 1.0179256428403183,
2941
- 1.0179567615410086,
2942
- 1.0247474705253568,
2943
- 1.022836083698333,
2944
- 1.0167414288188574,
2945
- 1.0215147636807043,
2946
- 1.0177263869503481,
2947
- 1.0186045525342775,
2948
- 1.0182371458924673,
2949
- 1.0178364553224213,
2950
- 1.0227946572547735,
2951
- 1.016385055785947,
2952
- 1.0172669879563103,
2953
- 1.0209939972832596,
2954
- 1.0089747007737642,
2955
- 1.0108133998463975,
2956
- 1.0184259024894466,
2957
- 1.0169253345079499,
2958
- 1.0158227237408104,
2959
- 1.0109723337570224,
2960
- 1.0183634954500056,
2961
- 1.0149624041481777,
2962
- 1.0150466020173847,
2963
- 1.0164556511688683,
2964
- 1.0142295911194166,
2965
- 1.008726861668013,
2966
- 1.0143737490922475,
2967
- 1.0092653192852943,
2968
- 1.012495753420114,
2969
- 1.0134945038381775,
2970
- 1.0135005831524624,
2971
- 1.0110177907484312,
2972
- 1.008067476079977,
2973
- 1.0112253177983541,
2974
- 1.0101770858681995,
2975
- 1.009685915895638,
2976
- 1.0133477295574904,
2977
- 1.0046814563278668,
2978
- 1.002809310234242,
2979
- 1.0051925673678301,
2980
- 1.0042788466037997,
2981
- 1.009618959606901,
2982
- 1.0038743410951403,
2983
- 1.0091589078242924,
2984
- 1.0078830688911296,
2985
- 1.0070734120862723,
2986
- 1.003863875937181,
2987
- 1.0069615940747092,
2988
- 1.004931811177818,
2989
- 1.0059836248224858,
2990
- 1.0049165383379102,
2991
- 1.012811829651961,
2992
- 1.0080788774300453,
2993
- 0.9985197764573218,
2994
- 0.9998502953250604,
2995
- 1.0029687075262705,
2996
- 1.0052357085351447,
2997
- 1.0021862454790507,
2998
- 1.00352976927195,
2999
- 0.9988871859683938,
3000
- 1.008928831513322,
3001
- 1.0010251647075104,
3002
- 0.9999303453120493,
3003
- 1.0017499093072875,
3004
- 0.9985421816049953,
3005
- 0.998709700432734,
3006
- 0.999887648933521,
3007
- 0.9966101765730071,
3008
- 1.0028673584669627,
3009
- 1.0005713019035039,
3010
- 1.0025418542829634,
3011
- 0.9984938929889086,
3012
- 1.0008476766224927,
3013
- 1.0053119605111958,
3014
- 0.9945344886562877,
3015
- 0.9916164205381226,
3016
- 0.9992635544538707,
3017
- 1.001667780758544,
3018
- 1.0030430813066211,
3019
- 0.9955914712460353,
3020
- 0.9975137030209491,
3021
- 1.0007001339588857,
3022
- 0.9969178956391225,
3023
- 1.0075333961796349,
3024
- 1.002473206115874,
3025
- 0.9948848978990453,
3026
- 1.0008271660471477,
3027
- 0.996026137230583,
3028
- 0.9990200429779793,
3029
- 0.9973629053299811,
3030
- 0.9936215774374859,
3031
- 0.9993888045869642,
3032
- 0.9980832285048142,
3033
- 0.9991684375103258,
3034
- 0.9990058441662613,
3035
- 1.0019037475153223,
3036
- 0.9985313842969301,
3037
- 0.9982019443881979,
3038
- 0.9947101554644925,
3039
- 0.9935718685041555,
3040
- 1.0000347036987118,
3041
- 0.9989858905128788,
3042
- 0.9986134839052072,
3043
- 0.9982675720541259,
3044
- 0.9972047368709535,
3045
- 0.9948570994381453,
3046
- 1.0020973845471415,
3047
- 0.9941721010001713,
3048
- 0.9925225227112779,
3049
- 0.9930149586976589,
3050
- 0.9969295623962225,
3051
- 0.9917091805371774,
3052
- 0.9936499714159777,
3053
- 1.003045410793405,
3054
- 0.9970646867529049,
3055
- 0.9977073902511024,
3056
- 0.9946527011908319,
3057
- 0.9953987564206427,
3058
- 0.9953119436595415,
3059
- 0.9877053846856522,
3060
- 0.9963411735977116,
3061
- 0.9916706009463434,
3062
- 0.9983591450265362,
3063
- 0.9948042520882381,
3064
- 0.9933900653036964,
3065
- 0.9955584536424897,
3066
- 0.9961883797161242,
3067
- 0.9979883883098363,
3068
- 0.9957334090123365,
3069
- 0.996157777670185,
3070
- 0.9901356156595205,
3071
- 0.9928196693615186,
3072
- 0.9917729560992273,
3073
- 0.9965591265095812,
3074
- 0.9911579228395573,
3075
- 0.995138663825867,
3076
- 0.9950407889298266,
3077
- 0.998794092245256,
3078
- 0.996075148648513,
3079
- 0.9909845822022759,
3080
- 0.9968523319057001,
3081
- 0.9937462064462596,
3082
- 0.9939417053325597,
3083
- 0.9946089032326151,
3084
- 0.9986594538625446,
3085
- 1.0003148013072514,
3086
- 0.9931856459021788,
3087
- 0.9984910698419358,
3088
- 0.9980967896283747,
3089
- 0.9970606108819948,
3090
- 0.9932347707240025,
3091
- 0.9951585358725424,
3092
- 0.9947174308192127,
3093
- 0.9961299161151679,
3094
- 0.9938187355149951,
3095
- 0.9932147639976442,
3096
- 0.9970697537987495,
3097
- 0.9976746130538153,
3098
- 0.9990604378152582,
3099
- 0.9959167038551581,
3100
- 0.9983614891311434,
3101
- 0.9952352187553006,
3102
- 0.9922873691597184,
3103
- 0.9966286552521515,
3104
- 0.9963267103139775,
3105
- 1.0021993367867654,
3106
- 0.995003509560253,
3107
- 0.996412522474517,
3108
- 0.9945573014233485,
3109
- 0.9986472474899165,
3110
- 0.9952794082485782,
3111
- 0.9949564865914243,
3112
- 0.9945226769832127,
3113
- 0.9918684912923543,
3114
- 0.9952267423903074,
3115
- 0.9989792184302577,
3116
- 0.9965927440351618,
3117
- 0.9987939305152906,
3118
- 0.9975679527360454,
3119
- 0.9914611816402011,
3120
- 1.0006133955440102,
3121
- 0.9929909464140974,
3122
- 0.9964878920162165,
3123
- 0.9982153088987163,
3124
- 0.9945391630423275,
3125
- 0.9965689291247386,
3126
- 0.995759297535,
3127
- 0.9936380229158708,
3128
- 0.992863988162267,
3129
- 0.9976302508913072,
3130
- 0.9978797313372105,
3131
- 0.9979361602237496,
3132
- 0.9981734546808502,
3133
- 0.9968358598649149,
3134
- 0.9980341724312263,
3135
- 0.9999003727009467,
3136
- 0.9958494420523865,
3137
- 0.9960654442438878,
3138
- 0.9966480768786369,
3139
- 0.9935140699290959,
3140
- 0.9958892676707695,
3141
- 0.9997075756972847,
3142
- 1.001387543584205,
3143
- 0.9926858387044298,
3144
- 0.9965893600205737,
3145
- 0.9905637554677575,
3146
- 0.994083046351064,
3147
- 0.9950538430055101,
3148
- 1.0012280880842732,
3149
- 0.9964341743545025,
3150
- 0.9946929180491944,
3151
- 0.9934125133489248,
3152
- 0.9993421734499269,
3153
- 0.9983484583299984,
3154
- 1.002759676883057,
3155
- 0.9972073198790035,
3156
- 0.9965170828189562,
3157
- 0.9915161963870545,
3158
- 0.9949793357712888,
3159
- 0.997115318855042,
3160
- 0.9988801475048935,
3161
- 0.9966738787751512,
3162
- 0.9963293229297472,
3163
- 0.9972169800195391,
3164
- 0.9973014162473043,
3165
- 0.9980089813063154,
3166
- 0.9982322060304116,
3167
- 1.0020179094435653,
3168
- 0.9958707740695352,
3169
- 0.996669909691011,
3170
- 1.0020081807923558,
3171
- 0.9956465440640699,
3172
- 1.0008588875608877,
3173
- 0.9985846653841385,
3174
- 0.997929301714498,
3175
- 1.000755520921026,
3176
- 0.995916074634692,
3177
- 0.99594677750203,
3178
- 1.0015040909941706,
3179
- 0.9998182617573387,
3180
- 0.9974646784547551,
3181
- 1.001302504034167,
3182
- 0.9990422008119764,
3183
- 1.0010018338293662,
3184
- 0.9982670675687756,
3185
- 0.9962273131645716,
3186
- 0.9991545082345352,
3187
- 0.9969512666133423,
3188
- 0.9956725455097746,
3189
- 1.000691244334375,
3190
- 0.9953331284152246,
3191
- 1.0013426855164684,
3192
- 0.9991540495021612,
3193
- 0.9971425629061805,
3194
- 0.9969412447490155,
3195
- 0.998377174659779,
3196
- 0.994587762870628,
3197
- 0.9935304735053623,
3198
- 0.9971676445789647,
3199
- 0.9940458915397706,
3200
- 0.9998600316358581,
3201
- 0.9966130472323785,
3202
- 1.0017463965258697,
3203
- 0.9983426955900956,
3204
- 1.0010196147838497,
3205
- 0.9991961879369672,
3206
- 0.9968682179300629,
3207
- 0.9982791977031029,
3208
- 0.996385125140169,
3209
- 0.9986495074406366,
3210
- 0.995959641526967,
3211
- 0.9995500963041287,
3212
- 0.9984703015862901,
3213
- 0.9962337073530027,
3214
- 0.9993918631740597,
3215
- 1.0042478671818709,
3216
- 0.9995769721144699,
3217
- 0.9980123544149093,
3218
- 0.9928126714905646,
3219
- 0.9991372270169778,
3220
- 0.9952267128239934,
3221
- 1.000491120979415,
3222
- 1.0001708703620615,
3223
- 0.9972770976378038,
3224
- 0.9975718325316335,
3225
- 1.0025133396869215,
3226
- 0.9990943465379448,
3227
- 0.9942808074103189,
3228
- 0.9985985576797243,
3229
- 0.9978112393788751,
3230
- 1.003471790230538,
3231
- 0.993758459829751,
3232
- 0.9951357458451662,
3233
- 0.9993655200023523,
3234
- 0.9979305007542884,
3235
- 0.999705550089868,
3236
- 0.9989416376465807,
3237
- 0.9967908472289172,
3238
- 0.9962603537960112,
3239
- 0.9956921902359023,
3240
- 1.000440659460687,
3241
- 0.9975116914121489,
3242
- 1.002453991157835,
3243
- 1.0026246365611629,
3244
- 1.0041343333467887,
3245
- 0.9963609007275986,
3246
- 0.9922319393874445,
3247
- 0.9987779408972747,
3248
- 0.9894767594427442,
3249
- 0.991619718223829,
3250
- 0.9862478416728884,
3251
- 0.9845085250778636,
3252
- 0.9816610745980828,
3253
- 0.9770220925230695,
3254
- 0.9786535334719444,
3255
- 0.9721762060848307,
3256
- 0.9708498238193929,
3257
- 0.9659382942498663,
3258
- 0.9689939258371367,
3259
- 0.9622610370226202,
3260
- 0.9613896015979425,
3261
- 0.9534503641169952,
3262
- 0.9563547539384394,
3263
- 0.9559145599449073,
3264
- 0.9532858138251675,
3265
- 0.949203307341739,
3266
- 0.9462751132224361,
3267
- 0.9433610778276476,
3268
- 0.9395221256047616,
3269
- 0.9420935622386766,
3270
- 0.939945243040357,
3271
- 0.9360057492103622,
3272
- 0.9360386629564725,
3273
- 0.934525616370663,
3274
- 0.9301176976057702,
3275
- 0.9238950879250278,
3276
- 0.9200179550900505,
3277
- 0.9176211587317318,
3278
- 0.9191844330638168,
3279
- 0.9193543958591388,
3280
- 0.9161104919046135,
3281
- 0.9132614229868525,
3282
- 0.9130394396506433,
3283
- 0.9045336477767661,
3284
- 0.904158366688949,
3285
- 0.9006099144119101,
3286
- 0.9000630552510461,
3287
- 0.8975000306392839,
3288
- 0.9011315595588628,
3289
- 0.8899855807365227,
3290
- 0.8912041531450816,
3291
- 0.8940072227877276,
3292
- 0.8913338755917402,
3293
- 0.8831863221068331,
3294
- 0.8850666316867737,
3295
- 0.8776777979796899,
3296
- 0.8765205165160176,
3297
- 0.8742658422314793,
3298
- 0.8732193594567,
3299
- 0.8748990630216462,
3300
- 0.8639704670186779,
3301
- 0.8681541428099891,
3302
- 0.8675272325455007,
3303
- 0.8619628402481141,
3304
- 0.8558819665497023,
3305
- 0.8562458071139137,
3306
- 0.8526282072808047,
3307
- 0.8495565535218412,
3308
- 0.8518719532162863,
3309
- 0.8412960330368542,
3310
- 0.8478763428638989,
3311
- 0.8409515426374737,
3312
- 0.844845888681046,
3313
- 0.8387752012749606,
3314
- 0.8341150578916819,
3315
- 0.8305324212896745,
3316
- 0.8329756769528496,
3317
- 0.8298472486873477,
3318
- 0.8317496778203078,
3319
- 0.8300522689593158,
3320
- 0.8230894030755185,
3321
- 0.8184511606535146,
3322
- 0.8197705444647214,
3323
- 0.8186985566633941,
3324
- 0.8172678465362065,
3325
- 0.8137885498238258,
3326
- 0.8077826797634237,
3327
- 0.8110221546785296,
3328
- 0.8076094366672247,
3329
- 0.8041344447822202,
3330
- 0.8069602013381869,
3331
- 0.7995378660751769,
3332
- 0.8018334059841583,
3333
- 0.7967625124322137,
3334
- 0.7943539334470819,
3335
- 0.7881878619625879,
3336
- 0.7872866988510568,
3337
- 0.7865834216700901,
3338
- 0.786310983896054,
3339
- 0.7842465721986693,
3340
- 0.7798560563644745,
3341
- 0.778839755593763,
3342
- 0.7752471235058251,
3343
- 0.7731271072690918,
3344
- 0.7723006534048292,
3345
- 0.7683384120054316,
3346
- 0.7673908832748321,
3347
- 0.7667082310321868,
3348
- 0.7612747202174048,
3349
- 0.7592962357112996,
3350
- 0.7617776030137875,
3351
- 0.7536423086753945,
3352
- 0.7588604054271493,
3353
- 0.7509327046533688,
3354
- 0.7486454990006954,
3355
- 0.7496673775645358,
3356
- 0.7491448182265705,
3357
- 0.7456256586447141,
3358
- 0.7376293868157164,
3359
- 0.7418048292494406,
3360
- 0.7383359474979525,
3361
- 0.7355596602310039,
3362
- 0.7333102466761736,
3363
- 0.7333668663448751,
3364
- 0.72835278307506,
3365
- 0.7307240524802406,
3366
- 0.728340498328945,
3367
- 0.7257495933877358,
3368
- 0.721943216927955,
3369
- 0.7182770660361835,
3370
- 0.7165448935360373,
3371
- 0.7149930899934014,
3372
- 0.7147222554854213,
3373
- 0.7154324684928639,
3374
- 0.7108242942998924,
3375
- 0.7055080693565209,
3376
- 0.7081232471725303,
3377
- 0.7048268883519857,
3378
- 0.702595278539712,
3379
- 0.7022989956358182,
3380
- 0.6994627678296031,
3381
- 0.6959655048870852,
3382
- 0.6927834225113089,
3383
- 0.6955736213886683,
3384
- 0.6919578104864293,
3385
- 0.6881538743987258,
3386
- 0.6905007652424524,
3387
- 0.6845381387242858,
3388
- 0.6816837374575296,
3389
- 0.6818635664478425,
3390
- 0.6806418220099736,
3391
- 0.6798755876165132,
3392
- 0.6784227486794501,
3393
- 0.6741597322307993,
3394
- 0.6762837447584719,
3395
- 0.6700042613635634,
3396
- 0.6688458147187819,
3397
- 0.6653662353271868,
3398
- 0.6684489424107514,
3399
- 0.661522774096979,
3400
- 0.6583297479912261,
3401
- 0.6573912024690685,
3402
- 0.6604352531619582,
3403
- 0.6525043712933731,
3404
- 0.6558415708342819,
3405
- 0.6508175456152074,
3406
- 0.6515569416901211,
3407
- 0.645362429045527,
3408
- 0.6470682748148809,
3409
- 0.6481068744926902,
3410
- 0.640282427471159,
3411
- 0.6374162182538853,
3412
- 0.6418933529364799,
3413
- 0.6344892630360147,
3414
- 0.6350678705135351,
3415
- 0.6313479243552882,
3416
- 0.6307293422761541,
3417
- 0.6306207371796216,
3418
- 0.6274291047326473,
3419
- 0.6250384121936496,
3420
- 0.6235466119871778,
3421
- 0.6213114722786747,
3422
- 0.6197797774343292,
3423
- 0.6199672833008482,
3424
- 0.6136324288098998,
3425
- 0.6151637427905285,
3426
- 0.6122544114456892,
3427
- 0.6118994911404261,
3428
- 0.6088013039591582,
3429
- 0.6046105315550527,
3430
- 0.6019012063345315,
3431
- 0.5993746940104504,
3432
- 0.6016991659902717,
3433
- 0.5999938022432592,
3434
- 0.601429653433757,
3435
- 0.5957923763129599,
3436
- 0.5926851505887937,
3437
- 0.5941469996797405,
3438
- 0.5914965736706294,
3439
- 0.5910096254358511,
3440
- 0.5881492791583107,
3441
- 0.5841811755872484,
3442
- 0.5831151703356091,
3443
- 0.5812992953313673,
3444
- 0.5812049898528441,
3445
- 0.577555181324185,
3446
- 0.5769859517835443,
3447
- 0.5749494257094994,
3448
- 0.5717486767954246,
3449
- 0.572258579524983,
3450
- 0.5694718881331268,
3451
- 0.5648347612872288,
3452
- 0.5649490075017101,
3453
- 0.5638182041002076,
3454
- 0.5618248527269185,
3455
- 0.5629199887230647,
3456
- 0.559670301574262,
3457
- 0.5548479843484283,
3458
- 0.5558367727815657,
3459
- 0.5530930733515717,
3460
- 0.5547696502547173,
3461
- 0.5503658254969344,
3462
- 0.5482810983656603,
3463
- 0.5465288205321953,
3464
- 0.5451484799579975,
3465
- 0.5431277744732043,
3466
- 0.5425696022865929,
3467
- 0.541935604859237,
3468
- 0.5397770833728586,
3469
- 0.5359515295639439,
3470
- 0.5342967509153584,
3471
- 0.5315895268062406,
3472
- 0.5325570741470775,
3473
- 0.5285674037069109,
3474
- 0.5270505829553978,
3475
- 0.525971101388576,
3476
- 0.5229249788904732,
3477
- 0.5217817199639454,
3478
- 0.5225202206504626,
3479
- 0.5184624920191317,
3480
- 0.517199706055264,
3481
- 0.5156205586841234,
3482
- 0.514142648807479,
3483
- 0.5137430157500547,
3484
- 0.5114579981366031,
3485
- 0.5093595346684366,
3486
- 0.5088256157688298,
3487
- 0.5059304248162234,
3488
- 0.5052742463286666,
3489
- 0.5040973100844567,
3490
- 0.5015342437461936,
3491
- 0.5006096116524974,
3492
- 0.49858154981448694,
3493
- 0.49772355567287396,
3494
- 0.4960917491899028,
3495
- 0.4919093503939442,
3496
- 0.49227929126518494,
3497
- 0.48964874339131914,
3498
- 0.48862417809561265,
3499
- 0.48484896302103225,
3500
- 0.48238888556869614,
3501
- 0.481398407427872,
3502
- 0.4814362116718394,
3503
- 0.4802937936823418,
3504
- 0.4779328819970461,
3505
- 0.4747576937978962,
3506
- 0.4766249381026027,
3507
- 0.47214864606446283,
3508
- 0.47263641391512623,
3509
- 0.4690947832078445,
3510
- 0.46751146588030773,
3511
- 0.46717580076913334,
3512
- 0.4627396254447609,
3513
- 0.4633237843170139,
3514
- 0.4613135988815372,
3515
- 0.4607235713926143,
3516
- 0.458903297532387,
3517
- 0.4548434151234485,
3518
- 0.45452051855570297,
3519
- 0.4535026252359938,
3520
- 0.45013823484028787,
3521
- 0.449266741977152,
3522
- 0.451440851146637,
3523
- 0.44800743594553066,
3524
- 0.44508094339639975,
3525
- 0.44421494849669163,
3526
- 0.44295828996025943,
3527
- 0.439285577683989,
3528
- 0.4391125405608455,
3529
- 0.43477988167609216,
3530
- 0.43810616890601967,
3531
- 0.4330137554168068,
3532
- 0.42952950254266364,
3533
- 0.4300802111971983,
3534
- 0.4288851878488155,
3535
- 0.428526599054846,
3536
- 0.42444666623996957,
3537
- 0.4257200320976585,
3538
- 0.42533710384754225,
3539
- 0.4205987646002523,
3540
- 0.42008337673100743,
3541
- 0.4160514433924319,
3542
- 0.41728067586177525,
3543
- 0.4162518443976133,
3544
- 0.41195401347519583,
3545
- 0.4116347383190212,
3546
- 0.41348438424064604,
3547
- 0.4094739736665779,
3548
- 0.40796917442416086,
3549
- 0.4039512898206681,
3550
- 0.4025054186332455,
3551
- 0.40238066819380247,
3552
- 0.4013718335742311,
3553
- 0.396430397278399,
3554
- 0.3981772032278928,
3555
- 0.3940763250779926,
3556
- 0.3940700086693794,
3557
- 0.3925272199866143,
3558
- 0.3906275663411869,
3559
- 0.39060473123014594,
3560
- 0.38630256543529634,
3561
- 0.3869790082749765,
3562
- 0.38644589964315096,
3563
- 0.3833546935933992,
3564
- 0.3831052093880838,
3565
- 0.38224072967411143,
3566
- 0.3770962552133115,
3567
- 0.3777496797090308,
3568
- 0.3751306913537442,
3569
- 0.37538939023119805,
3570
- 0.37293332947331786,
3571
- 0.3710308177390678,
3572
- 0.3690935158991273,
3573
- 0.3691137551967841,
3574
- 0.36617859561469507,
3575
- 0.3661548657078617,
3576
- 0.36443206114809007,
3577
- 0.36154834632013316,
3578
- 0.36133058146560165,
3579
- 0.35938171922185314,
3580
- 0.35641715647343797,
3581
- 0.35554074496828153,
3582
- 0.3546818086559819,
3583
- 0.35379760648419667,
3584
- 0.3532485915056995,
3585
- 0.34922553260793854,
3586
- 0.35049193647749183,
3587
- 0.34754349613302565,
3588
- 0.34945979893551804,
3589
- 0.34301188349606937,
3590
- 0.3451361722884736,
3591
- 0.3404569052650888,
3592
- 0.3401811446020368,
3593
- 0.3373812053895091,
3594
- 0.3366732916817638,
3595
- 0.33464853579123427,
3596
- 0.33408269894709974,
3597
- 0.3333884213041325,
3598
- 0.33124898876978714,
3599
- 0.3313161124746461,
3600
- 0.3291043746235404,
3601
- 0.32753508262487485,
3602
- 0.32579900962959185,
3603
- 0.3248728342646139,
3604
- 0.32238068514614243,
3605
- 0.3213058690456601,
3606
- 0.3197058328329286,
3607
- 0.3190694269222219,
3608
- 0.31874264395708723,
3609
- 0.3145188764748287,
3610
- 0.31439309376580643,
3611
- 0.31309503426032687,
3612
- 0.31238727665276017,
3613
- 0.30873317816225365,
3614
- 0.3084239321176283,
3615
- 0.3063598393105394,
3616
- 0.3056183245032151,
3617
- 0.302922921461285,
3618
- 0.30411782571106943,
3619
- 0.3021536411647409,
3620
- 0.2971902596263669,
3621
- 0.299607889326242,
3622
- 0.2967913128295378,
3623
- 0.2959187899147814,
3624
- 0.2947570367141697,
3625
- 0.2915328765173372,
3626
- 0.2879855674573553,
3627
- 0.2904907994702528,
3628
- 0.28793960842646765,
3629
- 0.2876984435845365,
3630
- 0.2867040267600273,
3631
- 0.28387393520789317,
3632
- 0.28348838024233414,
3633
- 0.28231625852515757,
3634
- 0.2792829015250315,
3635
- 0.2780383993683434,
3636
- 0.2786705952441046,
3637
- 0.2746330179737656,
3638
- 0.27493051726066176,
3639
- 0.2722312359422129,
3640
- 0.2721077267222831,
3641
- 0.2718255055883193,
3642
- 0.2689806769062043,
3643
- 0.26735956737149447,
3644
- 0.26780638570095144,
3645
- 0.26307982426049376,
3646
- 0.2615035202677579,
3647
- 0.26175101582055416,
3648
- 0.2593459593962488,
3649
- 0.26048865640200064,
3650
- 0.2587224710069207,
3651
- 0.25824755949757544,
3652
- 0.25592176324888094,
3653
- 0.25405315253556315,
3654
- 0.25310545996019124,
3655
- 0.25112377530873636,
3656
- 0.2510994510621384,
3657
- 0.24803439262393262,
3658
- 0.2464791243856607,
3659
- 0.24681306960570557,
3660
- 0.24379549247309884,
3661
- 0.24327551703310632,
3662
- 0.24056467809189788,
3663
- 0.24052742060690768,
3664
- 0.23892818057805462,
3665
- 0.23861568904059524,
3666
- 0.23587378491975003,
3667
- 0.23461763059611707,
3668
- 0.23403498522480945,
3669
- 0.2315975254657741,
3670
- 0.23272703146553003,
3671
- 0.22992077032945535,
3672
- 0.22745132135750576,
3673
- 0.22834166465477637,
3674
- 0.22639641688622353,
3675
- 0.22555021670384715,
3676
- 0.22264394593232456,
3677
- 0.22129943539733182,
3678
- 0.2206344457326966,
3679
- 0.22039489609457918,
3680
- 0.21876474563296136,
3681
- 0.21780549539633348,
3682
- 0.2146431752833821,
3683
- 0.2137731536916136,
3684
- 0.2124595803880167,
3685
- 0.21092309022630767,
3686
- 0.2101353524152904,
3687
- 0.20976932173865853,
3688
- 0.20870487389841041,
3689
- 0.20621893953639917,
3690
- 0.2051711450585719,
3691
- 0.2021138982667877,
3692
- 0.2034287895649831,
3693
- 0.20220451710125759,
3694
- 0.20003485726951423,
3695
- 0.19844855261776895,
3696
- 0.19875428719833038,
3697
- 0.1953677554210082,
3698
- 0.19527170211445993,
3699
- 0.19184650848346224,
3700
- 0.19220174973071114,
3701
- 0.19143769863945867,
3702
- 0.19061829124194674,
3703
- 0.18831645046933052,
3704
- 0.18772659502501196,
3705
- 0.18487510737527815,
3706
- 0.1842069609453888,
3707
- 0.18404712734468864,
3708
- 0.18185911351755404,
3709
- 0.18022171263225933,
3710
- 0.17960817126602735,
3711
- 0.17917517315815237,
3712
- 0.17602464167901657,
3713
- 0.1745436248363335,
3714
- 0.17342315317043075,
3715
- 0.17242741410760862,
3716
- 0.17108082123921847,
3717
- 0.1708973811272779,
3718
- 0.16884771371194024,
3719
- 0.16747677785349635,
3720
- 0.16631911928502005,
3721
- 0.16617114396740684,
3722
- 0.16437198063759748,
3723
- 0.16422966440674552,
3724
- 0.16211309069138097,
3725
- 0.16007969431548583,
3726
- 0.15824986146339454,
3727
- 0.15850578842012986,
3728
- 0.15708854422185073,
3729
- 0.1559442371978997,
3730
- 0.15525695899064493,
3731
- 0.15239219236103504,
3732
- 0.15105618003305368,
3733
- 0.14954199795528636,
3734
- 0.14887135051247097,
3735
- 0.1496545468301954,
3736
- 0.14683161462455982,
3737
- 0.14631746501601858,
3738
- 0.1437073324980515,
3739
- 0.14450854218105422,
3740
- 0.14145385605107086,
3741
- 0.14106647599947186,
3742
- 0.13889022049471209,
3743
- 0.1375503298656131,
3744
- 0.1364274414871274,
3745
- 0.13478060733863578,
3746
- 0.13345934070784923,
3747
- 0.13287952244297885,
3748
- 0.13282557246299076,
3749
- 0.13085976721945247,
3750
- 0.12936153181937993,
3751
- 0.12905487775161717,
3752
- 0.12801139725380142,
3753
- 0.12687537950809502,
3754
- 0.12527137104386607,
3755
- 0.12302750100627502,
3756
- 0.12284283071892804,
3757
- 0.12069795475981404,
3758
- 0.1195071873394686,
3759
- 0.11920447256488141,
3760
- 0.11720255528254624,
3761
- 0.11737289302018493,
3762
- 0.11667914901056062,
3763
- 0.11473671217276124,
3764
- 0.11356661412865136,
3765
- 0.11257996837165173,
3766
- 0.1108759622255825,
3767
- 0.11107053871102558,
3768
- 0.11006189280358572,
3769
- 0.10840046616390339,
3770
- 0.10735047879988457,
3771
- 0.1060736064282466,
3772
- 0.10617316546637331,
3773
- 0.10526811196473063,
3774
- 0.10253770025970904,
3775
- 0.10517821303192686,
3776
- 0.10178871011135644,
3777
- 0.10114467362049535,
3778
- 0.10113194941720818,
3779
- 0.09990066419321353,
3780
- 0.0975990342924472,
3781
- 0.09685211106400714,
3782
- 0.09806760930683914,
3783
- 0.0960811700271676,
3784
- 0.09534744317190134,
3785
- 0.09490492802033734,
3786
- 0.09461560882220964,
3787
- 0.09432687939223364,
3788
- 0.09242534346033746,
3789
- 0.0911501881409262,
3790
- 0.09074487051471347,
3791
- 0.09016779607763958,
3792
- 0.08917150771809723,
3793
- 0.08888440679634388,
3794
- 0.0880908596995768,
3795
- 0.08691013744743552,
3796
- 0.08643965582594336,
3797
- 0.08584082871382757,
3798
- 0.08504197638659709,
3799
- 0.08365961020146043,
3800
- 0.08403104417529005,
3801
- 0.08356012812820694,
3802
- 0.08238727095714558,
3803
- 0.08141118520660055,
3804
- 0.08021039184806099,
3805
- 0.07990957528838144,
3806
- 0.07949025975078958,
3807
- 0.0788189817517143,
3808
- 0.07779852664223585,
3809
- 0.07714535552101846,
3810
- 0.0763186640508762,
3811
- 0.07594686141016112,
3812
- 0.07510252484490114,
3813
- 0.07503419844096741,
3814
- 0.07397127155086498,
3815
- 0.07352686122919623,
3816
- 0.07228820264555688,
3817
- 0.07235548622134165,
3818
- 0.07148221514453725,
3819
- 0.07183781956131048,
3820
- 0.06963575715853752,
3821
- 0.06993980495911276,
3822
- 0.06951756730409595,
3823
- 0.0687104490693483,
3824
- 0.06837214679897892,
3825
- 0.06719180599059339,
3826
- 0.06721702617463592,
3827
- 0.06620922256561473,
3828
- 0.06573547309932361,
3829
- 0.06552111448888746,
3830
- 0.06499687640434706,
3831
- 0.0640421072905712,
3832
- 0.06349451416910568,
3833
- 0.06324292002541906,
3834
- 0.06229597132919943,
3835
- 0.06190483278682519,
3836
- 0.06086050050603254,
3837
- 0.06067604439297049,
3838
- 0.06029071727125093,
3839
- 0.059621897977823884,
3840
- 0.05942207528706028,
3841
- 0.0585206229425132,
3842
- 0.058393921599145866,
3843
- 0.0576756087666775,
3844
- 0.05777280728362972,
3845
- 0.05715366341789073,
3846
- 0.05595445641193815,
3847
- 0.056226759201763066,
3848
- 0.05523583937943378,
3849
- 0.055516787035087424,
3850
- 0.054318742376194946,
3851
- 0.053264984281493524,
3852
- 0.05323277379083763,
3853
- 0.053209086755606,
3854
- 0.05153264580044094,
3855
- 0.05219375846181985,
3856
- 0.05171165647713039,
3857
- 0.05105033490145522,
3858
- 0.050359467425719916,
3859
- 0.05080812264376168,
3860
- 0.04887263966918702,
3861
- 0.04855919158034668,
3862
- 0.04871695032952949,
3863
- 0.04848822606342057,
3864
- 0.04819847750567551,
3865
- 0.04756033433705737,
3866
- 0.04731398372306951,
3867
- 0.04659452843614789,
3868
- 0.046572323341920976,
3869
- 0.0464917602662992,
3870
- 0.04538109081998192,
3871
- 0.04476377120844707,
3872
- 0.045017845954350884,
3873
- 0.04451013886112783,
3874
- 0.04334263857566473,
3875
- 0.042942718737103716,
3876
- 0.04262364522986794,
3877
- 0.043162413741109955,
3878
- 0.04241422682277454,
3879
- 0.0412715641111749,
3880
- 0.04104345337025687,
3881
- 0.0405688030674782,
3882
- 0.04012803979565105,
3883
- 0.03992919177369454,
3884
- 0.03974989439846537,
3885
- 0.03953816237984744,
3886
- 0.038838207150348525,
3887
- 0.038876005635811936,
3888
- 0.03865218872296444,
3889
- 0.03769410046087085,
3890
- 0.03779273016582988,
3891
- 0.037128093199099155,
3892
- 0.03683917648625092,
3893
- 0.03679743192255767,
3894
- 0.03631454529220696,
3895
- 0.035605529029444596,
3896
- 0.03548142653291265,
3897
- 0.03504727045995058,
3898
- 0.03477573472818502,
3899
- 0.0343835892686246,
3900
- 0.03389004431637642,
3901
- 0.03385428589782903,
3902
- 0.03321468075764644,
3903
- 0.03294908991259043,
3904
- 0.03279385301171035,
3905
- 0.032280402242901234,
3906
- 0.032184959130911316,
3907
- 0.03175862956574422,
3908
- 0.031890604024835026,
3909
- 0.030762067277860752,
3910
- 0.030673871016133385,
3911
- 0.0300434653371186,
3912
- 0.030545789313714274,
3913
- 0.029773536237673145,
3914
- 0.02901083601404011,
3915
- 0.029544385533145187,
3916
- 0.028413215311253372,
3917
- 0.028771867179451665,
3918
- 0.02832741171027835,
3919
- 0.027815320007280486,
3920
- 0.02790741585249665,
3921
- 0.02757307913274639,
3922
- 0.02754693299793742,
3923
- 0.026756796587720136,
3924
- 0.026456132462624557,
3925
- 0.026292323583913896,
3926
- 0.026254473545242976,
3927
- 0.02585848656731134,
3928
- 0.025698379316585987,
3929
- 0.025123732430568976,
3930
- 0.02497511935580877,
3931
- 0.02468099118198409,
3932
- 0.024371853932208004,
3933
- 0.02409972185779311,
3934
- 0.02354521438325432,
3935
- 0.023398939400827268,
3936
- 0.02297838504497964,
3937
- 0.022776047402457686,
3938
- 0.023036817140726334,
3939
- 0.022444893599225017,
3940
- 0.02220500422796763,
3941
- 0.021839329942524584,
3942
- 0.021613408675149496,
3943
- 0.021634815149266774,
3944
- 0.021358168878986908,
3945
- 0.02120013104372806,
3946
- 0.020593769549016656,
3947
- 0.02025755161629978,
3948
- 0.020333912423164607,
3949
- 0.020226092366107416,
3950
- 0.020289541513376867,
3951
- 0.01984020255297559,
3952
- 0.01905291063411274,
3953
- 0.019478762025393333,
3954
- 0.01889176132691141,
3955
- 0.018686958423221166,
3956
- 0.01868555916519281,
3957
- 0.01785780186932346,
3958
- 0.018173763037932306,
3959
- 0.01806408998775325,
3960
- 0.017669076148677472,
3961
- 0.017764605566409398,
3962
- 0.01733285822090517,
3963
- 0.01706069974207193,
3964
- 0.016638084431552798,
3965
- 0.016608531670751617,
3966
- 0.01650368273084353,
3967
- 0.01605028339519673,
3968
- 0.016201860306119233,
3969
- 0.01563699816380773,
3970
- 0.01565859919974957,
3971
- 0.0151953754672703,
3972
- 0.015402090777535411,
3973
- 0.014713121911190324,
3974
- 0.014909926695598106,
3975
- 0.014312433342278576,
3976
- 0.01445204856651248,
3977
- 0.014012685505174803,
3978
- 0.014100203368771066,
3979
- 0.013783523985550621,
3980
- 0.013707660086484563,
3981
- 0.013441476463901798,
3982
- 0.013170882347132474,
3983
- 0.013505632186705653,
3984
- 0.012833533693985388,
3985
- 0.01284766684028814,
3986
- 0.012832231565668293,
3987
- 0.012091526030477301,
3988
- 0.01213336299049318,
3989
- 0.01172608786159454,
3990
- 0.011937329109509245,
3991
- 0.01190326605314288,
3992
- 0.011558590198313484,
3993
- 0.011498082896998284,
3994
- 0.011161819713770851,
3995
- 0.01117011009551779,
3996
- 0.010654543980408172,
3997
- 0.01096756480537274,
3998
- 0.010526171935979238,
3999
- 0.01040144333571898,
4000
- 0.010497786816494404,
4001
- 0.010041205064687623,
4002
- 0.010055364379850197,
4003
- 0.009696904647629592,
4004
- 0.009957900678267193,
4005
- 0.009638878065771534
4006
  ],
4007
- "mae": 0.07219876161881136,
4008
- "rmse": 0.11909792319941112,
4009
  "first_solvent_peak": 2.8199999999999994,
4010
- "peak_deviation": 0.0,
4011
  "range_of_interest": [
4012
- 2.8,
4013
- 3.0
4014
- ],
4015
- "failed": false
4016
  }
 
1
  {
2
+ "failed": false,
3
+ "score": 0.5810416805685237,
4
  "radii": [
5
  -1.0842021724855044e-18,
6
  0.009999999999999995,
 
2240
  0.0,
2241
  0.0,
2242
  0.0,
2243
+ 0.00014510948447578572,
2244
  0.0,
2245
+ 0.0004280427609143266,
2246
+ 0.00099042606122509,
2247
+ 0.000982189717527774,
2248
+ 0.0026438654385163443,
2249
+ 0.002484057303326155,
2250
+ 0.002874263564400244,
2251
+ 0.00692325567711753,
2252
+ 0.010771536818951565,
2253
+ 0.01762883341573877,
2254
+ 0.021195610878237008,
2255
+ 0.0349541013779667,
2256
+ 0.05122874626678986,
2257
+ 0.06478546561698044,
2258
+ 0.08081890965504902,
2259
+ 0.11543196548385422,
2260
+ 0.15063271048571109,
2261
+ 0.19980812671796572,
2262
+ 0.2417459144553318,
2263
+ 0.31311413458800474,
2264
+ 0.3761469316633185,
2265
+ 0.4534935405639806,
2266
+ 0.5474679629733282,
2267
+ 0.6316170345757197,
2268
+ 0.7596655128258712,
2269
+ 0.8840960483573268,
2270
+ 0.9871027002420893,
2271
+ 1.0949040899015343,
2272
+ 1.235924763688164,
2273
+ 1.3976426292247046,
2274
+ 1.534800508146378,
2275
+ 1.6491714937493038,
2276
+ 1.801117517950528,
2277
+ 1.901104128706417,
2278
+ 2.0063915614371903,
2279
+ 2.1127038680994694,
2280
+ 2.225974360005239,
2281
+ 2.2846812699491914,
2282
+ 2.3587211403858643,
2283
+ 2.4347067339683117,
2284
+ 2.4751973216045755,
2285
+ 2.530938844935123,
2286
+ 2.585611388904696,
2287
+ 2.5855252227066745,
2288
+ 2.5605026228054166,
2289
+ 2.6209352108390234,
2290
+ 2.5431085990298232,
2291
+ 2.5716251992839987,
2292
+ 2.517889292742995,
2293
+ 2.5046599860976544,
2294
+ 2.4312099849219524,
2295
+ 2.420884357090061,
2296
+ 2.4060951610457675,
2297
+ 2.332734843812496,
2298
+ 2.287524981643291,
2299
+ 2.233115467949819,
2300
+ 2.1861724316121824,
2301
+ 2.1546822895132256,
2302
+ 2.107594505273314,
2303
+ 2.0559271362702827,
2304
+ 1.9877730605340684,
2305
+ 1.9595291128798362,
2306
+ 1.908655821129253,
2307
+ 1.8847276368479506,
2308
+ 1.8683895474708856,
2309
+ 1.811729212997182,
2310
+ 1.7592961663812567,
2311
+ 1.7501895703827834,
2312
+ 1.703632175443065,
2313
+ 1.6814674391831734,
2314
+ 1.6720746369405077,
2315
+ 1.6545041697162837,
2316
+ 1.630269485920245,
2317
+ 1.6037054659762215,
2318
+ 1.5687585876935228,
2319
+ 1.5695948924713639,
2320
+ 1.5650262794299785,
2321
+ 1.5275315492946893,
2322
+ 1.4972411144740363,
2323
+ 1.5233111536088415,
2324
+ 1.4813034659480904,
2325
+ 1.4771966721844183,
2326
+ 1.4550040511313245,
2327
+ 1.4442670460272165,
2328
+ 1.4457928144910774,
2329
+ 1.4068164723503511,
2330
+ 1.4040064951141507,
2331
+ 1.4068245680437321,
2332
+ 1.3878508250341046,
2333
+ 1.3798818008571256,
2334
+ 1.3703213217695844,
2335
+ 1.383388478392876,
2336
+ 1.3393754810642569,
2337
+ 1.3416604724245642,
2338
+ 1.324713933484236,
2339
+ 1.321218494920288,
2340
+ 1.3124205625261822,
2341
+ 1.3056602492956177,
2342
+ 1.2962205290127258,
2343
+ 1.2727670088944585,
2344
+ 1.2882818431415985,
2345
+ 1.2529386913326128,
2346
+ 1.2416896576198655,
2347
+ 1.2433453013638223,
2348
+ 1.2197996559530528,
2349
+ 1.2175827443003662,
2350
+ 1.22279008771541,
2351
+ 1.1969094354456704,
2352
+ 1.1945303184803928,
2353
+ 1.1989096678149196,
2354
+ 1.1687183509451804,
2355
+ 1.1559382370478637,
2356
+ 1.160670035425294,
2357
+ 1.1450084423527653,
2358
+ 1.1530567460017425,
2359
+ 1.1510805657979757,
2360
+ 1.1045500552071217,
2361
+ 1.1339831939517946,
2362
+ 1.1173427060471925,
2363
+ 1.1048885767523122,
2364
+ 1.0772735356485794,
2365
+ 1.0897402435812718,
2366
+ 1.0637362002505508,
2367
+ 1.065318122572854,
2368
+ 1.0601064406280412,
2369
+ 1.049385336049478,
2370
+ 1.0364967297186496,
2371
+ 1.0250146849025776,
2372
+ 1.033904673339379,
2373
+ 1.0167389576996015,
2374
+ 1.014445972762733,
2375
+ 1.0242777831156715,
2376
+ 1.0078714491584475,
2377
+ 0.9992429181238696,
2378
+ 0.9822959510993055,
2379
+ 0.9749193876614333,
2380
+ 0.9906694940516162,
2381
+ 0.970645000371478,
2382
+ 0.9637509670987933,
2383
+ 0.9645196410141249,
2384
+ 0.9412699952485523,
2385
+ 0.9530956934389637,
2386
+ 0.9454845922707318,
2387
+ 0.966540820538022,
2388
+ 0.9440470993517801,
2389
+ 0.93850167979075,
2390
+ 0.9323951691809866,
2391
+ 0.919762286873848,
2392
+ 0.9276403984671897,
2393
+ 0.9189346870560746,
2394
+ 0.9040467135694771,
2395
+ 0.9171088919931155,
2396
+ 0.9131474797647806,
2397
+ 0.9117651266071789,
2398
+ 0.906472955034882,
2399
+ 0.8934387243238677,
2400
+ 0.8850777968496988,
2401
+ 0.8918883543445848,
2402
+ 0.8829752204640886,
2403
+ 0.8957867037491565,
2404
+ 0.8933307687846548,
2405
+ 0.88752074974821,
2406
+ 0.88185921317299,
2407
+ 0.8748287726584514,
2408
+ 0.8768038708290288,
2409
+ 0.8713468418433484,
2410
+ 0.8787223088036404,
2411
+ 0.8740309628459005,
2412
+ 0.8784907092790932,
2413
+ 0.8786793256827494,
2414
+ 0.889345348483465,
2415
+ 0.8803302426228395,
2416
+ 0.8681072065352794,
2417
+ 0.8785417006456206,
2418
+ 0.8787691919531381,
2419
+ 0.8843167851542455,
2420
+ 0.8870048282886552,
2421
+ 0.8882891431669386,
2422
+ 0.8827463587502715,
2423
+ 0.8756119774756765,
2424
+ 0.8890791058025573,
2425
+ 0.8796033059874264,
2426
+ 0.8796449939698545,
2427
+ 0.8859531695968085,
2428
+ 0.8839837213062873,
2429
+ 0.8940495233167395,
2430
+ 0.8863493321186121,
2431
+ 0.886624024273562,
2432
+ 0.8866625959802413,
2433
+ 0.8741767111941764,
2434
+ 0.8914967550870952,
2435
+ 0.8924977578708518,
2436
+ 0.8800858976176374,
2437
+ 0.8821166722866104,
2438
+ 0.8797683803332127,
2439
+ 0.8842747752252137,
2440
+ 0.8801950834001048,
2441
+ 0.8823223477121356,
2442
+ 0.8935182554165589,
2443
+ 0.883004409542691,
2444
+ 0.8813378090263139,
2445
+ 0.8845219392126175,
2446
+ 0.8731579465332756,
2447
+ 0.8775845054899972,
2448
+ 0.8790529977869642,
2449
+ 0.8737147044463062,
2450
+ 0.8804820750162129,
2451
+ 0.8741015720371296,
2452
+ 0.8778503159773117,
2453
+ 0.8870824154545882,
2454
+ 0.8725202324311997,
2455
+ 0.869515306276584,
2456
+ 0.8675707840243186,
2457
+ 0.8747746139412491,
2458
+ 0.8807537929995797,
2459
+ 0.8683162582199593,
2460
+ 0.8674800772114213,
2461
+ 0.8661722971026488,
2462
+ 0.8718946215097843,
2463
+ 0.8690852811952368,
2464
+ 0.8705102296575149,
2465
+ 0.860548363844735,
2466
+ 0.8685797462313515,
2467
+ 0.8724845803793512,
2468
+ 0.8715937321861537,
2469
+ 0.859267226151792,
2470
+ 0.868340297394931,
2471
+ 0.8569435012924602,
2472
+ 0.8662318033037663,
2473
+ 0.8624808430436773,
2474
+ 0.8742444389978535,
2475
+ 0.8739071619510663,
2476
+ 0.8785251142278797,
2477
+ 0.8740589516707374,
2478
+ 0.8744317314935338,
2479
+ 0.8686989036347672,
2480
+ 0.8716403675036637,
2481
+ 0.8783982975512173,
2482
+ 0.8956945551423698,
2483
+ 0.8825538063382163,
2484
+ 0.8775429792891676,
2485
+ 0.8772354712128122,
2486
+ 0.8839326260293618,
2487
+ 0.8908470404272043,
2488
+ 0.8836884252183135,
2489
+ 0.8959582584532301,
2490
+ 0.8867784013450436,
2491
+ 0.8888104519931905,
2492
+ 0.8923987214811071,
2493
+ 0.8980372272780385,
2494
+ 0.9019862431919399,
2495
+ 0.8972752402158936,
2496
+ 0.9008083225176242,
2497
+ 0.8962601186560432,
2498
+ 0.8990161894887921,
2499
+ 0.9087873339269475,
2500
+ 0.9043394989559068,
2501
+ 0.9013773941439361,
2502
+ 0.9174638764239742,
2503
+ 0.9090375207776779,
2504
+ 0.91055279490166,
2505
+ 0.9091156331008223,
2506
+ 0.9084616538909309,
2507
+ 0.9110061111477972,
2508
+ 0.9095947345645159,
2509
+ 0.919219796247226,
2510
+ 0.9098505703552836,
2511
+ 0.9121615974239884,
2512
+ 0.9189473407941547,
2513
+ 0.922452639708152,
2514
+ 0.9202007927100583,
2515
+ 0.9154853947485188,
2516
+ 0.9184738787431047,
2517
+ 0.9309712473895488,
2518
+ 0.9203361030552313,
2519
+ 0.9256545630466074,
2520
+ 0.9301261291292905,
2521
+ 0.9290801294453416,
2522
+ 0.9237995764814858,
2523
+ 0.9301786549823114,
2524
+ 0.9261604475929108,
2525
+ 0.9291542394793559,
2526
+ 0.9394991969292666,
2527
+ 0.9286560386176644,
2528
+ 0.924141777625092,
2529
+ 0.9296508673275543,
2530
+ 0.9282265983030733,
2531
+ 0.9317808625901546,
2532
+ 0.9347442087120043,
2533
+ 0.9389635969098185,
2534
+ 0.9326972115854505,
2535
+ 0.9282399251383942,
2536
+ 0.9367771165170784,
2537
+ 0.9290447466586268,
2538
+ 0.9357530702329774,
2539
+ 0.9330666322576199,
2540
+ 0.9267807346211908,
2541
+ 0.9368322586986217,
2542
+ 0.9402513288909242,
2543
+ 0.9407127241411969,
2544
+ 0.9492358503472706,
2545
+ 0.9394277891739761,
2546
+ 0.9408135457803561,
2547
+ 0.9412956871566327,
2548
+ 0.9431209131143526,
2549
+ 0.9593425472703498,
2550
+ 0.9531808813852991,
2551
+ 0.9586101489290081,
2552
+ 0.9677481565322089,
2553
+ 0.9606008627768478,
2554
+ 0.9605492703901979,
2555
+ 0.957154466962954,
2556
+ 0.9597309020160325,
2557
+ 0.9685074532546684,
2558
+ 0.9661664952420276,
2559
+ 0.9746314748720322,
2560
+ 0.9831875317237513,
2561
+ 0.9850659265074794,
2562
+ 0.9854550713692842,
2563
+ 0.9832990855966359,
2564
+ 0.9827152240840431,
2565
+ 0.999208833603047,
2566
+ 1.002154788820193,
2567
+ 0.999403557884797,
2568
+ 1.0023408323011895,
2569
+ 1.0082703540235607,
2570
+ 1.0122136240449262,
2571
+ 1.0187395867036013,
2572
+ 1.0170860803985864,
2573
+ 1.0252769147902934,
2574
+ 1.019451344106063,
2575
+ 1.0298433005782055,
2576
+ 1.0318682719765544,
2577
+ 1.044917397893636,
2578
+ 1.046267900389684,
2579
+ 1.0467874209236685,
2580
+ 1.0578816691090733,
2581
+ 1.0606257273746096,
2582
+ 1.0672310206629985,
2583
+ 1.0657696852181597,
2584
+ 1.0633167636772014,
2585
+ 1.068325436552754,
2586
+ 1.0738235719801044,
2587
+ 1.0842746815036266,
2588
+ 1.079563812237937,
2589
+ 1.0885030737296981,
2590
+ 1.0807297991521483,
2591
+ 1.0906339576612896,
2592
+ 1.098031676672694,
2593
+ 1.1070671529478358,
2594
+ 1.096801252044856,
2595
+ 1.0988242451422308,
2596
+ 1.0935819921630892,
2597
+ 1.1055731385902854,
2598
+ 1.1155332538490044,
2599
+ 1.11319752239477,
2600
+ 1.1140888399003315,
2601
+ 1.1072027483992932,
2602
+ 1.1139398575953987,
2603
+ 1.110978523912072,
2604
+ 1.1178495906648163,
2605
+ 1.116871350693601,
2606
+ 1.1178080401473822,
2607
+ 1.1190914866181634,
2608
+ 1.1139608354459098,
2609
+ 1.1196741313075413,
2610
+ 1.1128294905551466,
2611
+ 1.115417176024575,
2612
+ 1.108531217051145,
2613
+ 1.124440583199534,
2614
+ 1.1214625884397693,
2615
+ 1.1180170962401212,
2616
+ 1.1213435123341227,
2617
+ 1.1181261115152863,
2618
+ 1.1169587556960412,
2619
+ 1.1171309083050311,
2620
+ 1.1175971051360074,
2621
+ 1.1140025649059548,
2622
+ 1.1179257510770282,
2623
+ 1.10837795073339,
2624
+ 1.1137471265538363,
2625
+ 1.1164517667319838,
2626
+ 1.1154207560161795,
2627
+ 1.1112999008606121,
2628
+ 1.117385073646176,
2629
+ 1.1138786447564222,
2630
+ 1.1079526567418938,
2631
+ 1.1023910057833368,
2632
+ 1.1063145746412908,
2633
+ 1.1123729805765226,
2634
+ 1.1108833926129151,
2635
+ 1.1023891098952718,
2636
+ 1.1006638934424757,
2637
+ 1.0995142277761796,
2638
+ 1.102446292381744,
2639
+ 1.0939422155518788,
2640
+ 1.101783956179043,
2641
+ 1.0917763454729899,
2642
+ 1.0900240396352499,
2643
+ 1.0944313386314113,
2644
+ 1.0950411460166047,
2645
+ 1.0914522627469816,
2646
+ 1.0848916725416111,
2647
+ 1.0856673849524419,
2648
+ 1.0773847807801302,
2649
+ 1.0674621192262528,
2650
+ 1.0671157155742794,
2651
+ 1.0753406661766842,
2652
+ 1.077953458256857,
2653
+ 1.0732436900048095,
2654
+ 1.0743499267862973,
2655
+ 1.0653008886176645,
2656
+ 1.0682566371358302,
2657
+ 1.078726017686439,
2658
+ 1.0656314218338307,
2659
+ 1.067175128088051,
2660
+ 1.0686096188313798,
2661
+ 1.0650985533850836,
2662
+ 1.0590984604357396,
2663
+ 1.0546699960991628,
2664
+ 1.0581274827736853,
2665
+ 1.0505270493835246,
2666
+ 1.0575023571723237,
2667
+ 1.0463777670292,
2668
+ 1.0558665365272166,
2669
+ 1.0460583945814668,
2670
+ 1.0390625166936962,
2671
+ 1.0336254719507245,
2672
+ 1.044957066627642,
2673
+ 1.0436981756036827,
2674
+ 1.0384818572041319,
2675
+ 1.035067053195859,
2676
+ 1.029537174070633,
2677
+ 1.0270783612988945,
2678
+ 1.030445567651374,
2679
+ 1.0307456961021895,
2680
+ 1.0263465411790749,
2681
+ 1.0245308419702726,
2682
+ 1.0254885693794573,
2683
+ 1.0157184990691304,
2684
+ 1.0162997079826153,
2685
+ 1.0155192799780242,
2686
+ 1.0141605488341618,
2687
+ 1.0143609927063093,
2688
+ 1.0158280677758573,
2689
+ 1.0123473782509764,
2690
+ 1.011013706404818,
2691
+ 1.0055548694485341,
2692
+ 1.0082706262340049,
2693
+ 1.003375365684067,
2694
+ 1.0093095999394421,
2695
+ 1.0046190379108852,
2696
+ 1.0067273041164404,
2697
+ 0.9937109552782538,
2698
+ 0.9924787432689492,
2699
+ 0.9941186739284803,
2700
+ 0.9952738053206226,
2701
+ 0.9921223818092563,
2702
+ 0.9890686224942501,
2703
+ 0.991517362488332,
2704
+ 0.9852971499245575,
2705
+ 0.990256021576706,
2706
+ 0.9855390056839602,
2707
+ 0.984209645962363,
2708
+ 0.9832785810616469,
2709
+ 0.9750179842913301,
2710
+ 0.9824015805216861,
2711
+ 0.978193937350501,
2712
+ 0.9737135027082877,
2713
+ 0.9740216543679527,
2714
+ 0.9711227176380449,
2715
+ 0.9769105953041004,
2716
+ 0.9743497311757878,
2717
+ 0.969522780653166,
2718
+ 0.9742636632584645,
2719
+ 0.967272203444111,
2720
+ 0.968042513204779,
2721
+ 0.9678218014937905,
2722
+ 0.9682625204863744,
2723
+ 0.9657016508506614,
2724
+ 0.9611704362340833,
2725
+ 0.9669136606486427,
2726
+ 0.9625218480596825,
2727
+ 0.9556718241545813,
2728
+ 0.9512036882645108,
2729
+ 0.9637801022744811,
2730
+ 0.9626620101834793,
2731
+ 0.9478855873215891,
2732
+ 0.9442269638789135,
2733
+ 0.9531585267765901,
2734
+ 0.9529848096588084,
2735
+ 0.9521527178866547,
2736
+ 0.9477629857299152,
2737
+ 0.9418771043213707,
2738
+ 0.9507966541416939,
2739
+ 0.9449275338469005,
2740
+ 0.945675380382526,
2741
+ 0.938885004720367,
2742
+ 0.9497814310907385,
2743
+ 0.9383100202379207,
2744
+ 0.9442318307287073,
2745
+ 0.9405320599658121,
2746
+ 0.9412293388585001,
2747
+ 0.9496236144131105,
2748
+ 0.9285307947572969,
2749
+ 0.9346759549091178,
2750
+ 0.9447375057620286,
2751
+ 0.9394400582821424,
2752
+ 0.9357402783378245,
2753
+ 0.9501084705150507,
2754
+ 0.9425115683819594,
2755
+ 0.9383031052664423,
2756
+ 0.9352806639970628,
2757
+ 0.9357480638430027,
2758
+ 0.941540349634488,
2759
+ 0.9387235002940149,
2760
+ 0.9387547880316061,
2761
+ 0.9319020590212728,
2762
+ 0.9371055808962085,
2763
+ 0.9373997203921762,
2764
+ 0.9418636887115222,
2765
+ 0.9369607845450956,
2766
+ 0.9395720928688599,
2767
+ 0.9433138016160869,
2768
+ 0.9414782495258195,
2769
+ 0.9378535163726742,
2770
+ 0.9394227547541838,
2771
+ 0.9382390020928352,
2772
+ 0.9411598307809552,
2773
+ 0.9436903186266675,
2774
+ 0.940819046314411,
2775
+ 0.9434267930224792,
2776
+ 0.9375990365583594,
2777
+ 0.9354788172094388,
2778
+ 0.9445695524450132,
2779
+ 0.9421105054832618,
2780
+ 0.9446114384733628,
2781
+ 0.9445330533447501,
2782
+ 0.9461742991060387,
2783
+ 0.9416301215569658,
2784
+ 0.9448036260127773,
2785
+ 0.9477307215968442,
2786
+ 0.9442869023394294,
2787
+ 0.9433815903865198,
2788
+ 0.9517793683895128,
2789
+ 0.9463466274073039,
2790
+ 0.9505485397034606,
2791
+ 0.9524511944077706,
2792
+ 0.9514294594322047,
2793
+ 0.9579974176911519,
2794
+ 0.9539855035875788,
2795
+ 0.9575660009202486,
2796
+ 0.9551013009858323,
2797
+ 0.9598331951986019,
2798
+ 0.9613217471381988,
2799
+ 0.9604547332002736,
2800
+ 0.9570186128740675,
2801
+ 0.9630705368081656,
2802
+ 0.9610968049611308,
2803
+ 0.9638749559820913,
2804
+ 0.9646258467716992,
2805
+ 0.9689743486183365,
2806
+ 0.9703736585982548,
2807
+ 0.9609532347205051,
2808
+ 0.9711142177527686,
2809
+ 0.980894869249736,
2810
+ 0.9764353429189234,
2811
+ 0.9730326894453363,
2812
+ 0.9705668316286814,
2813
+ 0.978772022980745,
2814
+ 0.9727613182812653,
2815
+ 0.9779311428747047,
2816
+ 0.9743542244090746,
2817
+ 0.9853768310643239,
2818
+ 0.9824444952771175,
2819
+ 0.9909109929856883,
2820
+ 0.9857114016331887,
2821
+ 0.9893287673708094,
2822
+ 0.9902607160684316,
2823
+ 0.9876651647318222,
2824
+ 0.9922836704992414,
2825
+ 0.9900039745803505,
2826
+ 0.9963836609635458,
2827
+ 0.9918394763842797,
2828
+ 0.9953480373133399,
2829
+ 0.996121394539744,
2830
+ 0.9978545649497136,
2831
+ 1.0030283386942547,
2832
+ 1.0030799831719324,
2833
+ 0.9967436113746883,
2834
+ 1.0048044783146035,
2835
+ 1.0061040563984949,
2836
+ 0.9994328498293557,
2837
+ 1.0125354530964283,
2838
+ 1.0014861837305769,
2839
+ 1.0092962336898315,
2840
+ 1.0123836463381595,
2841
+ 1.0078077118397353,
2842
+ 1.0129298574354835,
2843
+ 1.0165559986132462,
2844
+ 1.021280957872427,
2845
+ 1.020755458771553,
2846
+ 1.0180136433060345,
2847
+ 1.019726182646306,
2848
+ 1.0193594340791183,
2849
+ 1.020861112932555,
2850
+ 1.0271293541829718,
2851
+ 1.0253889349858916,
2852
+ 1.0215598627480702,
2853
+ 1.0262942361999416,
2854
+ 1.0267788238510562,
2855
+ 1.0288542144712267,
2856
+ 1.0317355011501657,
2857
+ 1.026770049248502,
2858
+ 1.0286549479381533,
2859
+ 1.0242710096895988,
2860
+ 1.0368550696292962,
2861
+ 1.0279122458557135,
2862
+ 1.034895510188402,
2863
+ 1.032997349524045,
2864
+ 1.0354738953796903,
2865
+ 1.0292740030416623,
2866
+ 1.0331988465936062,
2867
+ 1.0397908439893222,
2868
+ 1.0358833358806532,
2869
+ 1.0364833181504247,
2870
+ 1.0378048049945303,
2871
+ 1.0373418346632952,
2872
+ 1.0387469071876954,
2873
+ 1.0400134070592728,
2874
+ 1.0415293472117952,
2875
+ 1.0417053885291299,
2876
+ 1.0426698385747164,
2877
+ 1.044342517156401,
2878
+ 1.0437143105342095,
2879
+ 1.0430968659379336,
2880
+ 1.0470394629450606,
2881
+ 1.041819925349046,
2882
+ 1.041614544301233,
2883
+ 1.0363730736611463,
2884
+ 1.0411669378781874,
2885
+ 1.047729067830184,
2886
+ 1.0348757881429276,
2887
+ 1.0410204489740562,
2888
+ 1.0378567328734347,
2889
+ 1.0380604004915828,
2890
+ 1.0431530983051036,
2891
+ 1.0420871423287956,
2892
+ 1.041807575009643,
2893
+ 1.0374495442802387,
2894
+ 1.042086610433971,
2895
+ 1.0501951828527596,
2896
+ 1.0424446283662483,
2897
+ 1.0463886015014383,
2898
+ 1.0451406074547602,
2899
+ 1.0430829691887542,
2900
+ 1.041883249022576,
2901
+ 1.0420008686863782,
2902
+ 1.038705073731655,
2903
+ 1.0451965423487768,
2904
+ 1.0396631659011504,
2905
+ 1.0391228957159928,
2906
+ 1.0336024435088405,
2907
+ 1.0341505023870343,
2908
+ 1.0363860482677358,
2909
+ 1.0339502782110406,
2910
+ 1.039878250644456,
2911
+ 1.0304682063703876,
2912
+ 1.0330471771346157,
2913
+ 1.033889190621995,
2914
+ 1.0344106005876312,
2915
+ 1.0363486081568618,
2916
+ 1.0284063462697588,
2917
+ 1.0328327669871222,
2918
+ 1.0288039069486028,
2919
+ 1.0320682325240111,
2920
+ 1.0295565543144587,
2921
+ 1.0248089098995965,
2922
+ 1.0321945084404394,
2923
+ 1.0298842453208163,
2924
+ 1.025303723140902,
2925
+ 1.0299474531734196,
2926
+ 1.0319465102282757,
2927
+ 1.0272885437597699,
2928
+ 1.0289558905366163,
2929
+ 1.0283128168489997,
2930
+ 1.0263894030096232,
2931
+ 1.0172681108986241,
2932
+ 1.024827272401449,
2933
+ 1.024999636734888,
2934
+ 1.0203252736195612,
2935
+ 1.0189533430755844,
2936
+ 1.0256572326082076,
2937
+ 1.0232751593444558,
2938
+ 1.0188122820634475,
2939
+ 1.020683883143203,
2940
+ 1.022935071477054,
2941
+ 1.0176514288609504,
2942
+ 1.0164280123093608,
2943
+ 1.0148753962996473,
2944
+ 1.0140911350547015,
2945
+ 1.0198757224789097,
2946
+ 1.01229656335264,
2947
+ 1.0143879581865192,
2948
+ 1.0119958161435136,
2949
+ 1.0088100442736914,
2950
+ 1.0054173760981353,
2951
+ 1.0065170735385685,
2952
+ 1.013999287833401,
2953
+ 1.0117211936742359,
2954
+ 1.014461119064679,
2955
+ 1.0036348138070033,
2956
+ 1.0107460994304105,
2957
+ 1.0060581581396233,
2958
+ 1.0139879198635857,
2959
+ 1.0052865631973642,
2960
+ 1.0044059831790866,
2961
+ 1.003491363370453,
2962
+ 1.0054761232445197,
2963
+ 1.0047797702690309,
2964
+ 1.0060255493688754,
2965
+ 1.0025438075077544,
2966
+ 1.003960443655404,
2967
+ 0.9945999812732531,
2968
+ 1.0020700717723718,
2969
+ 0.9956998787432977,
2970
+ 1.001886153646679,
2971
+ 0.9997042667177495,
2972
+ 1.0008359367469681,
2973
+ 0.9960626650353964,
2974
+ 0.9990684539632398,
2975
+ 0.9923045896310837,
2976
+ 0.9921081410707364,
2977
+ 0.9965230506905223,
2978
+ 0.9975060237214382,
2979
+ 0.9925204502380647,
2980
+ 0.9960302897936172,
2981
+ 0.9920607476002503,
2982
+ 0.9923647915829543,
2983
+ 0.9944132921980935,
2984
+ 0.9914388469637111,
2985
+ 0.9932401279750189,
2986
+ 0.9925612691996925,
2987
+ 0.9948537032289478,
2988
+ 0.9920202729983878,
2989
+ 0.9930180651297633,
2990
+ 0.9906390588622909,
2991
+ 0.9891691428894946,
2992
+ 0.9875115597033739,
2993
+ 0.9864156449604637,
2994
+ 0.9873464469297722,
2995
+ 0.9865410361971493,
2996
+ 0.9869845469353107,
2997
+ 0.9877046217968428,
2998
+ 0.9906746629140479,
2999
+ 0.9881609285093012,
3000
+ 0.9859913568947366,
3001
+ 0.9863724581852582,
3002
+ 0.9868969786049671,
3003
+ 0.9903340579858465,
3004
+ 0.9828926995604882,
3005
+ 0.9883243443298289,
3006
+ 0.9925985314716634,
3007
+ 0.980301657828696,
3008
+ 0.9831351299819222,
3009
+ 0.9788071232138008,
3010
+ 0.9823433916491285,
3011
+ 0.9867936963703118,
3012
+ 0.9811580736792693,
3013
+ 0.9888953407190159,
3014
+ 0.9804446465341584,
3015
+ 0.9791286708790418,
3016
+ 0.9816582143204715,
3017
+ 0.9832884735421867,
3018
+ 0.9832973133855812,
3019
+ 0.9847799080256898,
3020
+ 0.9759372741087514,
3021
+ 0.9788710235140179,
3022
+ 0.9822384826828895,
3023
+ 0.9792958909464149,
3024
+ 0.989889160849407,
3025
+ 0.9856993044763215,
3026
+ 0.9849798314293615,
3027
+ 0.985869299823801,
3028
+ 0.9869782320350557,
3029
+ 0.9839644180670046,
3030
+ 0.979361897505814,
3031
+ 0.9843020929715439,
3032
+ 0.9870210734244859,
3033
+ 0.9850058622743286,
3034
+ 0.9860080498391782,
3035
+ 0.9788060779788246,
3036
+ 0.9847435512640698,
3037
+ 0.982283853910401,
3038
+ 0.9830708550420652,
3039
+ 0.9851657885177733,
3040
+ 0.9865009548904368,
3041
+ 0.984306500172549,
3042
+ 0.9821488591659516,
3043
+ 0.9829344507511785,
3044
+ 0.9816408849019952,
3045
+ 0.983328418829272,
3046
+ 0.9846258197322006,
3047
+ 0.9881356850012379,
3048
+ 0.9852238814447524,
3049
+ 0.9852988835198476,
3050
+ 0.9805724157696781,
3051
+ 0.9835814023965717,
3052
+ 0.9801974566575045,
3053
+ 0.9818846136032512,
3054
+ 0.9880830098680385,
3055
+ 0.985293141711716,
3056
+ 0.9822477044347157,
3057
+ 0.9848420065533633,
3058
+ 0.9885806991638598,
3059
+ 0.9883525926198263,
3060
+ 0.9852371534072617,
3061
+ 0.9847580650481632,
3062
+ 0.9888246074551859,
3063
+ 0.9886776427726205,
3064
+ 0.9907574945464764,
3065
+ 0.9867122127832404,
3066
+ 0.9865503636967513,
3067
+ 0.9874015785383414,
3068
+ 0.9887934693339937,
3069
+ 0.9912747534491381,
3070
+ 0.9902116522406872,
3071
+ 0.9886367868094462,
3072
+ 0.9934221193367656,
3073
+ 0.9928891500094229,
3074
+ 0.9865353275485609,
3075
+ 0.9929293253630064,
3076
+ 0.9877626461100438,
3077
+ 0.9911268818646187,
3078
+ 0.9874731310271486,
3079
+ 0.9903296281956964,
3080
+ 0.9909906274241901,
3081
+ 0.9958514527647022,
3082
+ 0.9974963895396889,
3083
+ 0.9950358521531018,
3084
+ 0.9960735433553832,
3085
+ 0.9928215338083254,
3086
+ 0.9971187523911044,
3087
+ 0.9899585194065026,
3088
+ 0.9966900910948837,
3089
+ 0.9936819495722925,
3090
+ 0.9951759519163316,
3091
+ 0.9940628704537423,
3092
+ 0.9905973942677115,
3093
+ 0.9920632185593247,
3094
+ 0.9969146554562097,
3095
+ 0.9979231800996881,
3096
+ 0.998006298319825,
3097
+ 0.9937270405592055,
3098
+ 1.0005566773410726,
3099
+ 1.0012462577844716,
3100
+ 0.9960526891958585,
3101
+ 1.0022414400037065,
3102
+ 1.0030539744848301,
3103
+ 0.996555043822563,
3104
+ 1.0012534659206636,
3105
+ 0.9988607037011701,
3106
+ 0.9968095646117898,
3107
+ 0.9979235685692311,
3108
+ 0.9983918278972798,
3109
+ 1.00199797121852,
3110
+ 1.0055163277501993,
3111
+ 1.0043122529347692,
3112
+ 1.0065461763760977,
3113
+ 1.0051034476067344,
3114
+ 1.0031696500292462,
3115
+ 0.9996414612944792,
3116
+ 1.0071051561342506,
3117
+ 1.007560976262535,
3118
+ 1.0071492207409125,
3119
+ 1.003547756805356,
3120
+ 1.0032392982651748,
3121
+ 1.006167059172885,
3122
+ 1.0060793112079727,
3123
+ 1.0083847815069051,
3124
+ 1.0052197706421115,
3125
+ 1.0056725023235629,
3126
+ 1.0079098976248773,
3127
+ 1.0049640180455734,
3128
+ 1.010124242461496,
3129
+ 1.0047549495999826,
3130
+ 1.0092339125338083,
3131
+ 1.0092557175228698,
3132
+ 1.0057061874119766,
3133
+ 1.0079046862411887,
3134
+ 1.0059386607960947,
3135
+ 1.0105649183907957,
3136
+ 1.0093334922219637,
3137
+ 1.0077503930997322,
3138
+ 1.0103223873800948,
3139
+ 1.0074470311335872,
3140
+ 1.0068278983336847,
3141
+ 1.0109230126119084,
3142
+ 1.0063380594271971,
3143
+ 1.0100720580390672,
3144
+ 1.0099215547467921,
3145
+ 1.0088027060432394,
3146
+ 1.011885102231122,
3147
+ 1.0119825205563824,
3148
+ 1.010544676089406,
3149
+ 1.0134854634546266,
3150
+ 1.0073639226817275,
3151
+ 1.0069745159469647,
3152
+ 1.0149380527862333,
3153
+ 1.011666000887216,
3154
+ 1.0131156347815113,
3155
+ 1.0111122268072263,
3156
+ 1.0096162444738475,
3157
+ 1.0103728467391555,
3158
+ 1.0124918222797368,
3159
+ 1.009559421954619,
3160
+ 1.01236247633747,
3161
+ 1.0090854191608538,
3162
+ 1.0086050429047637,
3163
+ 1.0114269725054363,
3164
+ 1.013162976897628,
3165
+ 1.01033504459262,
3166
+ 1.0148616689713739,
3167
+ 1.006019263477313,
3168
+ 1.0136346306475237,
3169
+ 1.01002323427203,
3170
+ 1.0095179692470244,
3171
+ 1.0125263663761184,
3172
+ 1.0107531409059471,
3173
+ 1.0053285716256888,
3174
+ 1.0037310047201327,
3175
+ 1.007629229763643,
3176
+ 1.005001187640817,
3177
+ 1.0036027888937307,
3178
+ 0.999555420380544,
3179
+ 0.9963029567864743,
3180
+ 0.9949750085881794,
3181
+ 0.998652017237412,
3182
+ 0.9866793272348032,
3183
+ 0.9860422361238559,
3184
+ 0.983258967428865,
3185
+ 0.9863369587265199,
3186
+ 0.9829899923023847,
3187
+ 0.979188598957649,
3188
+ 0.977444146262508,
3189
+ 0.9736737413723748,
3190
+ 0.972709776107277,
3191
+ 0.9675102291639122,
3192
+ 0.9706665729936258,
3193
+ 0.960716205625496,
3194
+ 0.9591784634832516,
3195
+ 0.9621455465285923,
3196
+ 0.9544393716839894,
3197
+ 0.9518029346633303,
3198
+ 0.9550027139734171,
3199
+ 0.9500507363811665,
3200
+ 0.9455910137648883,
3201
+ 0.9375223571590435,
3202
+ 0.9376687930748101,
3203
+ 0.9336153855903812,
3204
+ 0.9361794552290333,
3205
+ 0.9310413435883305,
3206
+ 0.9314566217803004,
3207
+ 0.9264250783224008,
3208
+ 0.9279030774375457,
3209
+ 0.9264884466025848,
3210
+ 0.9191185066997427,
3211
+ 0.9192203505591223,
3212
+ 0.9175450236928568,
3213
+ 0.9122620584187894,
3214
+ 0.9100132336323358,
3215
+ 0.9083687521875842,
3216
+ 0.9011991937377235,
3217
+ 0.8981204250633842,
3218
+ 0.8964559031110374,
3219
+ 0.8922812667899082,
3220
+ 0.8913654550720767,
3221
+ 0.8894369423647327,
3222
+ 0.8869770385040384,
3223
+ 0.8915420999060284,
3224
+ 0.8802880275963552,
3225
+ 0.8822970988800197,
3226
+ 0.8791151006207347,
3227
+ 0.875176713644904,
3228
+ 0.8708380390015843,
3229
+ 0.8738081041292425,
3230
+ 0.8688350962913293,
3231
+ 0.8697626531775351,
3232
+ 0.8637976176027483,
3233
+ 0.8634160665629083,
3234
+ 0.8557230788958361,
3235
+ 0.8620208329039122,
3236
+ 0.8525442842825802,
3237
+ 0.853845662137356,
3238
+ 0.8475522566748775,
3239
+ 0.8485624054938607,
3240
+ 0.8383564793775502,
3241
+ 0.8403685308223066,
3242
+ 0.8393260957588529,
3243
+ 0.83692631564521,
3244
+ 0.8334557104405168,
3245
+ 0.8332751895554334,
3246
+ 0.8250496261694487,
3247
+ 0.8269099890697201,
3248
+ 0.8219621441840081,
3249
+ 0.8220274937739889,
3250
+ 0.8169861901070037,
3251
+ 0.8158716910426991,
3252
+ 0.8142904455373862,
3253
+ 0.8148163512255848,
3254
+ 0.8106410587721394,
3255
+ 0.8116619985942761,
3256
+ 0.8107513788642629,
3257
+ 0.8017787072620288,
3258
+ 0.7996711219238162,
3259
+ 0.801049535303467,
3260
+ 0.7953186226102542,
3261
+ 0.7936446529893597,
3262
+ 0.7920365830815214,
3263
+ 0.7869488514539104,
3264
+ 0.790899248976764,
3265
+ 0.7850512352222369,
3266
+ 0.7810104789267049,
3267
+ 0.7771851852212502,
3268
+ 0.7757903802384692,
3269
+ 0.7725924612564621,
3270
+ 0.7711415258437039,
3271
+ 0.7726129979947549,
3272
+ 0.7682757639285825,
3273
+ 0.7637646885290369,
3274
+ 0.7619251745378661,
3275
+ 0.7604976728053674,
3276
+ 0.7596157496611566,
3277
+ 0.7587055949053412,
3278
+ 0.7564015297171625,
3279
+ 0.7539389302605441,
3280
+ 0.7511539717955025,
3281
+ 0.7483320097858575,
3282
+ 0.7426344195889824,
3283
+ 0.742270052620453,
3284
+ 0.7413161417574569,
3285
+ 0.7420962222147017,
3286
+ 0.7384610053828937,
3287
+ 0.7362273102637752,
3288
+ 0.73172917890892,
3289
+ 0.7321420110558239,
3290
+ 0.7293416338314186,
3291
+ 0.7271814718259922,
3292
+ 0.7220365683008243,
3293
+ 0.7215249560876651,
3294
+ 0.7175204359155489,
3295
+ 0.7156369632390537,
3296
+ 0.7169299509461646,
3297
+ 0.7136527756421595,
3298
+ 0.7124748848729932,
3299
+ 0.7110431757221404,
3300
+ 0.7047373476663511,
3301
+ 0.7038802124819907,
3302
+ 0.7032562081026784,
3303
+ 0.6999723478371482,
3304
+ 0.6976538536254004,
3305
+ 0.694132822855122,
3306
+ 0.6928825095184361,
3307
+ 0.6910900420370854,
3308
+ 0.6928118288680684,
3309
+ 0.6895310834008839,
3310
+ 0.6879970879168693,
3311
+ 0.6814668586350938,
3312
+ 0.6827624905946672,
3313
+ 0.6775522366216064,
3314
+ 0.6745713140210366,
3315
+ 0.6729733802019563,
3316
+ 0.6729030442877453,
3317
+ 0.6705621438560607,
3318
+ 0.6734754238110457,
3319
+ 0.6675802682856538,
3320
+ 0.6643838408207656,
3321
+ 0.6626427659688038,
3322
+ 0.6621821606163305,
3323
+ 0.6583061747640202,
3324
+ 0.6588025811469956,
3325
+ 0.6556630940915488,
3326
+ 0.6517379893534048,
3327
+ 0.64915061752877,
3328
+ 0.6479875469465152,
3329
+ 0.646887368783313,
3330
+ 0.6431993944892799,
3331
+ 0.6451004791003111,
3332
+ 0.6420233079530243,
3333
+ 0.6389592786502875,
3334
+ 0.6388824287705726,
3335
+ 0.6332737303816128,
3336
+ 0.6369335240181774,
3337
+ 0.6292825660983616,
3338
+ 0.6297835268559963,
3339
+ 0.6270070514297357,
3340
+ 0.6246248108484502,
3341
+ 0.6238703568665432,
3342
+ 0.6223964288145973,
3343
+ 0.6195180014464458,
3344
+ 0.6179857733187314,
3345
+ 0.6160962732319285,
3346
+ 0.6120570243720855,
3347
+ 0.6138174525682536,
3348
+ 0.6111720229070996,
3349
+ 0.6098441767028175,
3350
+ 0.6087257290846154,
3351
+ 0.6057978555754127,
3352
+ 0.6023329640840405,
3353
+ 0.601219711576021,
3354
+ 0.6001892782364083,
3355
+ 0.5970530048237092,
3356
+ 0.595435362697377,
3357
+ 0.5903451426519644,
3358
+ 0.5893032632748477,
3359
+ 0.5906204648289586,
3360
+ 0.5881539408689938,
3361
+ 0.5845170080012679,
3362
+ 0.5863221323425342,
3363
+ 0.5840994824530646,
3364
+ 0.5796794915607726,
3365
+ 0.5758328402065213,
3366
+ 0.5756071139380848,
3367
+ 0.5736685417784608,
3368
+ 0.5744794904086459,
3369
+ 0.5716974481800324,
3370
+ 0.5693188349366604,
3371
+ 0.5668075713754145,
3372
+ 0.5679553595893615,
3373
+ 0.5613331457938495,
3374
+ 0.5624627462364439,
3375
+ 0.5573739043878551,
3376
+ 0.5583236721987268,
3377
+ 0.5565486489864848,
3378
+ 0.5550275954129852,
3379
+ 0.5553265370769415,
3380
+ 0.5513196148210464,
3381
+ 0.5491175111929888,
3382
+ 0.5484045811408732,
3383
+ 0.5445002438756695,
3384
+ 0.5428913033523732,
3385
+ 0.5442743102201385,
3386
+ 0.5394349433772878,
3387
+ 0.5409281522169652,
3388
+ 0.5354708357151612,
3389
+ 0.5353563237035875,
3390
+ 0.5328795393993379,
3391
+ 0.5317257972543336,
3392
+ 0.5319146552080061,
3393
+ 0.5274997292531166,
3394
+ 0.5241388616012642,
3395
+ 0.5266812328004956,
3396
+ 0.5250685785265176,
3397
+ 0.5237862943561227,
3398
+ 0.5184136774613103,
3399
+ 0.5178693066198775,
3400
+ 0.5159015235670861,
3401
+ 0.5129240419817463,
3402
+ 0.5119978881795578,
3403
+ 0.5096389473426762,
3404
+ 0.5092533101261179,
3405
+ 0.5056799448941278,
3406
+ 0.5074596921912231,
3407
+ 0.505605173962819,
3408
+ 0.5011325203446112,
3409
+ 0.49954209485739515,
3410
+ 0.49957751121150695,
3411
+ 0.49538109682908454,
3412
+ 0.48969764629828927,
3413
+ 0.49520336294650563,
3414
+ 0.48974760313500526,
3415
+ 0.4893824035412095,
3416
+ 0.48605814803550085,
3417
+ 0.48503966694312334,
3418
+ 0.48343902407313494,
3419
+ 0.4806709096494749,
3420
+ 0.48156545136199597,
3421
+ 0.47909384264186433,
3422
+ 0.47531686694752273,
3423
+ 0.47584290751582814,
3424
+ 0.47188298687898717,
3425
+ 0.4716035286487462,
3426
+ 0.47168563112859013,
3427
+ 0.4667127600326063,
3428
+ 0.46808938627174107,
3429
+ 0.46509308869434723,
3430
+ 0.46616785676633204,
3431
+ 0.463911120452169,
3432
+ 0.46138165257763275,
3433
+ 0.4604565661195492,
3434
+ 0.4558147394081026,
3435
+ 0.4537180488081727,
3436
+ 0.45170593508632,
3437
+ 0.45163562406317304,
3438
+ 0.4496824618595124,
3439
+ 0.44699729856612336,
3440
+ 0.44744417938514547,
3441
+ 0.4456766386346836,
3442
+ 0.44472994525123644,
3443
+ 0.44113599031533873,
3444
+ 0.43968858071406824,
3445
+ 0.4374787163671509,
3446
+ 0.4368669930851874,
3447
+ 0.433863430085795,
3448
+ 0.43197705103137723,
3449
+ 0.4322060068660799,
3450
+ 0.4274540843199709,
3451
+ 0.42978476703766605,
3452
+ 0.42579554846173917,
3453
+ 0.42504061514308394,
3454
+ 0.4229788331156903,
3455
+ 0.4213926047430354,
3456
+ 0.4198988850565786,
3457
+ 0.41915846552586516,
3458
+ 0.41541781418802687,
3459
+ 0.41377628425170965,
3460
+ 0.4131954482722324,
3461
+ 0.411595106986199,
3462
+ 0.4116136331787494,
3463
+ 0.40799088466380073,
3464
+ 0.40725209787641026,
3465
+ 0.4042413925838938,
3466
+ 0.4041012913346894,
3467
+ 0.4002871999950359,
3468
+ 0.3998870916286396,
3469
+ 0.39976372811357175,
3470
+ 0.395641545950376,
3471
+ 0.39379275463092384,
3472
+ 0.39391809949476947,
3473
+ 0.3886500932752599,
3474
+ 0.3905614494403116,
3475
+ 0.38690926437901046,
3476
+ 0.3852291517212083,
3477
+ 0.3835308104114309,
3478
+ 0.38293856604916726,
3479
+ 0.38035950486375575,
3480
+ 0.3793776253743578,
3481
+ 0.3782046271623078,
3482
+ 0.37582343265174645,
3483
+ 0.37332962901141215,
3484
+ 0.3715387261013487,
3485
+ 0.37355196275394337,
3486
+ 0.3692783556776839,
3487
+ 0.3692333388004321,
3488
+ 0.36677826751494436,
3489
+ 0.36449507506841766,
3490
+ 0.36198251571158513,
3491
+ 0.36270956548489514,
3492
+ 0.3607662488508655,
3493
+ 0.3580555698610367,
3494
+ 0.35664575690839595,
3495
+ 0.35334496436960894,
3496
+ 0.35319859200095843,
3497
+ 0.3525244375953563,
3498
+ 0.35315328542893587,
3499
+ 0.3503709633303075,
3500
+ 0.3467400933356963,
3501
+ 0.34635211124329235,
3502
+ 0.34447864764398073,
3503
+ 0.34407965983839117,
3504
+ 0.3408648128528531,
3505
+ 0.33971115901512283,
3506
+ 0.3368805702000464,
3507
+ 0.33700267594242955,
3508
+ 0.3348247438065047,
3509
+ 0.33312519493924336,
3510
+ 0.33103990321193133,
3511
+ 0.32923140393297257,
3512
+ 0.3286013504638637,
3513
+ 0.32895975481926776,
3514
+ 0.32660161472083216,
3515
+ 0.32376253987471076,
3516
+ 0.3208135746888054,
3517
+ 0.319467202225308,
3518
+ 0.3196533503602919,
3519
+ 0.3184776657327309,
3520
+ 0.314106129128232,
3521
+ 0.31534144698770455,
3522
+ 0.31248507527975516,
3523
+ 0.3134163001286903,
3524
+ 0.30960716782376635,
3525
+ 0.3092590122622263,
3526
+ 0.3070200383468745,
3527
+ 0.30698699700338045,
3528
+ 0.3052384636112507,
3529
+ 0.30262202877367445,
3530
+ 0.2999076700561839,
3531
+ 0.2988461037907847,
3532
+ 0.29556988069046697,
3533
+ 0.29762944038450495,
3534
+ 0.2975863566110348,
3535
+ 0.2938150144842158,
3536
+ 0.2915190692660294,
3537
+ 0.28952579118986455,
3538
+ 0.28827879523389033,
3539
+ 0.2872483057492143,
3540
+ 0.28523669591613215,
3541
+ 0.28516373673477163,
3542
+ 0.28206882898090047,
3543
+ 0.28209904227187976,
3544
+ 0.2793543817484079,
3545
+ 0.27799696837339566,
3546
+ 0.2758819101221374,
3547
+ 0.2758781534653092,
3548
+ 0.2718104943202947,
3549
+ 0.2711147664347419,
3550
+ 0.27126926316839195,
3551
+ 0.2692500114864593,
3552
+ 0.2679569376682967,
3553
+ 0.265987313975766,
3554
+ 0.2641171153684264,
3555
+ 0.26178271957717536,
3556
+ 0.2604208471471166,
3557
+ 0.2585913090216947,
3558
+ 0.2589164611113442,
3559
+ 0.25601607549267863,
3560
+ 0.25566972135139004,
3561
+ 0.2533528327244078,
3562
+ 0.25130574090143837,
3563
+ 0.25141010829902,
3564
+ 0.2500537835834881,
3565
+ 0.24798155003644964,
3566
+ 0.24618044824040297,
3567
+ 0.2458284022516534,
3568
+ 0.24433277227298966,
3569
+ 0.24362583660338732,
3570
+ 0.24088922453131253,
3571
+ 0.23938521352026043,
3572
+ 0.23727767970670272,
3573
+ 0.23666824732864616,
3574
+ 0.23466790894351608,
3575
+ 0.23297819045933343,
3576
+ 0.2334692351063802,
3577
+ 0.23042096426590983,
3578
+ 0.22972165501503486,
3579
+ 0.2269831404695176,
3580
+ 0.22529663449139598,
3581
+ 0.22575423500065134,
3582
+ 0.2233564298962625,
3583
+ 0.22285831330069944,
3584
+ 0.22078837541502158,
3585
+ 0.21982379126384421,
3586
+ 0.2176491234148679,
3587
+ 0.21691722157962123,
3588
+ 0.21378782905293733,
3589
+ 0.213591912843848,
3590
+ 0.21172243454756762,
3591
+ 0.21086894449862706,
3592
+ 0.20866626538938463,
3593
+ 0.2086409769218702,
3594
+ 0.20766572931696614,
3595
+ 0.2054845109050987,
3596
+ 0.2037951544724032,
3597
+ 0.20241039071718223,
3598
+ 0.2014248611663962,
3599
+ 0.20103477372067555,
3600
+ 0.1975816816831201,
3601
+ 0.19731158671961477,
3602
+ 0.1960349466535536,
3603
+ 0.19509133055542868,
3604
+ 0.19297425594646206,
3605
+ 0.1906344497733144,
3606
+ 0.18981129857537066,
3607
+ 0.1883870604960745,
3608
+ 0.18860899679460186,
3609
+ 0.18649355187061722,
3610
+ 0.1856539130220475,
3611
+ 0.18259531155576075,
3612
+ 0.18288238351022118,
3613
+ 0.17994423012422722,
3614
+ 0.1804182498728659,
3615
+ 0.17894051009066772,
3616
+ 0.17697617717479214,
3617
+ 0.1750290567940929,
3618
+ 0.17476200657231974,
3619
+ 0.17212550050553985,
3620
+ 0.17085598164635643,
3621
+ 0.1704829992008343,
3622
+ 0.16857386871850727,
3623
+ 0.16869026009713045,
3624
+ 0.16491465319065282,
3625
+ 0.16438671120193968,
3626
+ 0.16412511783504916,
3627
+ 0.1615050924802444,
3628
+ 0.16096140127104877,
3629
+ 0.16052644705280683,
3630
+ 0.1577299297043505,
3631
+ 0.15722623434054525,
3632
+ 0.15560958228939237,
3633
+ 0.15365747264629445,
3634
+ 0.1534045305471029,
3635
+ 0.15284105695886283,
3636
+ 0.15033268829576799,
3637
+ 0.1494151891914289,
3638
+ 0.1455588749278482,
3639
+ 0.14508013795877395,
3640
+ 0.14422968362152688,
3641
+ 0.14405622895334458,
3642
+ 0.1427221335561341,
3643
+ 0.1417777041025268,
3644
+ 0.14005434598065633,
3645
+ 0.13964241075188044,
3646
+ 0.13734800098982244,
3647
+ 0.13572016394703537,
3648
+ 0.1338650947629615,
3649
+ 0.13320449102333468,
3650
+ 0.13174301587594506,
3651
+ 0.13003381058933025,
3652
+ 0.12921869331513366,
3653
+ 0.12818769751910866,
3654
+ 0.12818701311120023,
3655
+ 0.12533242873498746,
3656
+ 0.12479110542177967,
3657
+ 0.12298043859269495,
3658
+ 0.12204281390413287,
3659
+ 0.12098002751814986,
3660
+ 0.11988422871556496,
3661
+ 0.11895052102792959,
3662
+ 0.11642560605811234,
3663
+ 0.11652080854447841,
3664
+ 0.11438446498420979,
3665
+ 0.11470517203694541,
3666
+ 0.11287845299231136,
3667
+ 0.11168663478050594,
3668
+ 0.11074953384880291,
3669
+ 0.1099462719030256,
3670
+ 0.10802559174017458,
3671
+ 0.10728866868140968,
3672
+ 0.10684788875015853,
3673
+ 0.1056655652600003,
3674
+ 0.10464886959279326,
3675
+ 0.10357643773574522,
3676
+ 0.1022801909256879,
3677
+ 0.10229104101673196,
3678
+ 0.10092113449433923,
3679
+ 0.10033210974898053,
3680
+ 0.09871934277572626,
3681
+ 0.09877159534538782,
3682
+ 0.09906562757849906,
3683
+ 0.09673774449308452,
3684
+ 0.09566256460920673,
3685
+ 0.09484534038540206,
3686
+ 0.09426508396501974,
3687
+ 0.09377491094624694,
3688
+ 0.09320289362122565,
3689
+ 0.0910638278149074,
3690
+ 0.0910155638506423,
3691
+ 0.08992997079432229,
3692
+ 0.08931941921065335,
3693
+ 0.08791700349705941,
3694
+ 0.08783552411111731,
3695
+ 0.08787330705344149,
3696
+ 0.08604109623837355,
3697
+ 0.08513565550045205,
3698
+ 0.08485410316840097,
3699
+ 0.08367260142767981,
3700
+ 0.0835681458109286,
3701
+ 0.083621596597882,
3702
+ 0.08148629214024239,
3703
+ 0.08054168156246076,
3704
+ 0.08104736664067597,
3705
+ 0.08007454921262983,
3706
+ 0.0785299974634116,
3707
+ 0.07776087128948436,
3708
+ 0.07718623408744599,
3709
+ 0.07658220350299975,
3710
+ 0.07579004201332519,
3711
+ 0.0752223616535881,
3712
+ 0.07500904241469931,
3713
+ 0.07465177198579158,
3714
+ 0.07367676058426001,
3715
+ 0.07285635351687636,
3716
+ 0.0730284635864291,
3717
+ 0.07137592258061007,
3718
+ 0.07124282240505599,
3719
+ 0.07043991592563262,
3720
+ 0.07006850052940945,
3721
+ 0.06912293382784303,
3722
+ 0.06823448113605235,
3723
+ 0.06795461799855865,
3724
+ 0.06736283540546566,
3725
+ 0.0663424779379924,
3726
+ 0.0659398395864175,
3727
+ 0.06516928704153403,
3728
+ 0.06543739334207294,
3729
+ 0.06450831665365295,
3730
+ 0.06401693408192989,
3731
+ 0.06262930201806609,
3732
+ 0.0616223785387691,
3733
+ 0.06270941621938762,
3734
+ 0.061563737711336775,
3735
+ 0.0616521966733778,
3736
+ 0.0598100927144791,
3737
+ 0.059916494140034686,
3738
+ 0.05858765597353282,
3739
+ 0.05964349036392987,
3740
+ 0.05895573386663112,
3741
+ 0.057516895903501446,
3742
+ 0.05670422231016691,
3743
+ 0.056746184352298494,
3744
+ 0.05576207783202562,
3745
+ 0.05542501717668427,
3746
+ 0.055053951932631934,
3747
+ 0.05461963603086556,
3748
+ 0.05339436494616246,
3749
+ 0.053452929790826095,
3750
+ 0.05241795427462627,
3751
+ 0.052307372000991954,
3752
+ 0.051520194043899764,
3753
+ 0.05134454585961529,
3754
+ 0.05067671908414813,
3755
+ 0.050348955756142864,
3756
+ 0.04989244829468404,
3757
+ 0.048647881096045585,
3758
+ 0.049130078536900997,
3759
+ 0.04822091526821599,
3760
+ 0.04762150457479715,
3761
+ 0.047811531264721735,
3762
+ 0.047562883653744205,
3763
+ 0.04646817969068926,
3764
+ 0.046263453288659905,
3765
+ 0.04493206893034267,
3766
+ 0.04533549957405333,
3767
+ 0.044169899654690946,
3768
+ 0.04324929057822211,
3769
+ 0.043291325604996024,
3770
+ 0.043364440509090656,
3771
+ 0.04271011588896033,
3772
+ 0.04211691628480117,
3773
+ 0.041455063971885524,
3774
+ 0.041488399189854155,
3775
+ 0.04129927365940147,
3776
+ 0.0409788342221463,
3777
+ 0.04013024814058687,
3778
+ 0.0398221064485159,
3779
+ 0.03958927790882363,
3780
+ 0.03942893730942019,
3781
+ 0.038827218479798926,
3782
+ 0.03862700372621683,
3783
+ 0.038255539263996115,
3784
+ 0.037283416983034674,
3785
+ 0.037471581074432964,
3786
+ 0.03661483854194293,
3787
+ 0.03650228676838688,
3788
+ 0.035944071621852036,
3789
+ 0.03631859315649085,
3790
+ 0.035507564969247826,
3791
+ 0.0346754773178811,
3792
+ 0.03465439199992785,
3793
+ 0.03371866151604399,
3794
+ 0.034015010340682876,
3795
+ 0.033696359479496396,
3796
+ 0.03242639050174959,
3797
+ 0.0326020518258873,
3798
+ 0.033208150012268296,
3799
+ 0.03242361544012921,
3800
+ 0.03192740236792008,
3801
+ 0.031181158539212737,
3802
+ 0.03155278186346153,
3803
+ 0.031262086049284626,
3804
+ 0.03063664381596177,
3805
+ 0.03041757426153635,
3806
+ 0.029190092801869415,
3807
+ 0.029444530541951664,
3808
+ 0.029013172150801736,
3809
+ 0.028836622669748787,
3810
+ 0.02873751785466182,
3811
+ 0.027250392162151055,
3812
+ 0.027495558677935173,
3813
+ 0.02774512144336914,
3814
+ 0.027293643416457684,
3815
+ 0.02703105148438665,
3816
+ 0.026546750801885968,
3817
+ 0.025898216827949457,
3818
+ 0.025667555781182967,
3819
+ 0.025526002864383016,
3820
+ 0.025057724921829023,
3821
+ 0.02520940072908586,
3822
+ 0.024612442169326156,
3823
+ 0.02462455449336277,
3824
+ 0.024063794337380685,
3825
+ 0.024088680161402,
3826
+ 0.023761760149626145,
3827
+ 0.023477022740165235,
3828
+ 0.023314758913243926,
3829
+ 0.022731655077348024,
3830
+ 0.02267267647577595,
3831
+ 0.021914191824927664,
3832
+ 0.021710615894122792,
3833
+ 0.02175471283630624,
3834
+ 0.021101374285400515,
3835
+ 0.021095224114424396,
3836
+ 0.021166386080676967,
3837
+ 0.020926059262545062,
3838
+ 0.020445174365464613,
3839
+ 0.020201317755222555,
3840
+ 0.019830492367857507,
3841
+ 0.019585410323881065,
3842
+ 0.019561669439790944,
3843
+ 0.019293414367559165,
3844
+ 0.019030521620966138,
3845
+ 0.018416510157946795,
3846
+ 0.01901304868351394,
3847
+ 0.018254749949364286,
3848
+ 0.01784623658600076,
3849
+ 0.018203220335720624,
3850
+ 0.017381609716496264,
3851
+ 0.01765511317755987,
3852
+ 0.017118392032833774,
3853
+ 0.016893513970517166,
3854
+ 0.016927346591802995,
3855
+ 0.01631029362094363,
3856
+ 0.016448679800473757,
3857
+ 0.016227818376664916,
3858
+ 0.015797483332271687,
3859
+ 0.015391631452156562,
3860
+ 0.015177304051562724,
3861
+ 0.015167989756480593,
3862
+ 0.014881536884670008,
3863
+ 0.01478104196928905,
3864
+ 0.01497605737171744,
3865
+ 0.014227161501799384,
3866
+ 0.014225891151469269,
3867
+ 0.013652266687081352,
3868
+ 0.013742610970908571,
3869
+ 0.013420148473802984,
3870
+ 0.01325904356423966,
3871
+ 0.013275060256309092,
3872
+ 0.012977347966979655,
3873
+ 0.012705798359244574,
3874
+ 0.012455690624934618,
3875
+ 0.01225243402940383,
3876
+ 0.012387401343800345,
3877
+ 0.011965074208975844,
3878
+ 0.011903804296905865,
3879
+ 0.011487493999789683,
3880
+ 0.011256369805080584,
3881
+ 0.011140799393337302,
3882
+ 0.011131217931662727,
3883
+ 0.010997642896165307,
3884
+ 0.010960693786422936,
3885
+ 0.010701536803356886,
3886
+ 0.01055738071434273,
3887
+ 0.010333491522444957,
3888
+ 0.010256264080436376,
3889
+ 0.009702294712025066,
3890
+ 0.009947284668348601,
3891
+ 0.009604289075793004,
3892
+ 0.009384841868900838,
3893
+ 0.009313544335501108,
3894
+ 0.009355879764252745,
3895
+ 0.009409456992573803,
3896
+ 0.009050696640042847,
3897
+ 0.008642914154104118,
3898
+ 0.008891432640599065,
3899
+ 0.008559176165303868,
3900
+ 0.008412557559625085,
3901
+ 0.00820541284628201,
3902
+ 0.008259772402259296,
3903
+ 0.007945300439638543,
3904
+ 0.008011039856719818,
3905
+ 0.007661586986363706,
3906
+ 0.007536980345668666,
3907
+ 0.007593973662892907,
3908
+ 0.007675443698709376,
3909
+ 0.007361305449206018,
3910
+ 0.007063445242144531,
3911
+ 0.006750600818055677,
3912
+ 0.006725699012208544,
3913
+ 0.006792059107614559,
3914
+ 0.006316014705469595,
3915
+ 0.00634713681251123,
3916
+ 0.006209642811304943,
3917
+ 0.006163264926667678,
3918
+ 0.0059045240538870515,
3919
+ 0.006070789888145981,
3920
+ 0.005658087122912591,
3921
+ 0.005544074617312919,
3922
+ 0.005767486825019585,
3923
+ 0.0055347079443861524,
3924
+ 0.005326603353287198,
3925
+ 0.005252944539565526,
3926
+ 0.0052738074144328285,
3927
+ 0.005213505523664603,
3928
+ 0.005032870314513129,
3929
+ 0.004620698080456374,
3930
+ 0.004819150290799698,
3931
+ 0.004438617165860711,
3932
+ 0.0045452386617141965,
3933
+ 0.004435939897660438,
3934
+ 0.004220217411822608,
3935
+ 0.004165833334466422,
3936
+ 0.004035540401701739,
3937
+ 0.00394674008205348,
3938
+ 0.003851619045063663,
3939
+ 0.0038281457265966837,
3940
+ 0.003830674920813987,
3941
+ 0.003826714543891299,
3942
+ 0.0036910898489007585,
3943
+ 0.003560055861422421,
3944
+ 0.0034766801199969987,
3945
+ 0.0033827152521526626,
3946
+ 0.003316887588396697,
3947
+ 0.0032447515593246727,
3948
+ 0.0031791980121144317,
3949
+ 0.002961624794114653,
3950
+ 0.0029478731022708716,
3951
+ 0.002970504194310594,
3952
+ 0.0026299003143678223,
3953
+ 0.0026357349241526626,
3954
+ 0.0025711999452248716,
3955
+ 0.002451420784453154,
3956
+ 0.002580819123128385,
3957
+ 0.0024400184530120783,
3958
+ 0.002456627253842681,
3959
+ 0.002235637726088806,
3960
+ 0.002284203116498537,
3961
+ 0.002218362981131943,
3962
+ 0.002207635761985829,
3963
+ 0.00207018339264113,
3964
+ 0.002019531966955979,
3965
+ 0.0019984965731870002,
3966
+ 0.00195854936374889,
3967
+ 0.0017566885811533626,
3968
+ 0.0017023555740281015,
3969
+ 0.001620838484329392,
3970
+ 0.0017303493530354814,
3971
+ 0.0016468726785444075,
3972
+ 0.0015175162234551676,
3973
+ 0.0015494288086398689,
3974
+ 0.0014141660094693807,
3975
+ 0.0013355194933445513,
3976
+ 0.0013779405249094647,
3977
+ 0.001284911326185353,
3978
+ 0.0012232761914001556,
3979
+ 0.0011700785537618185,
3980
+ 0.0010567787152159676,
3981
+ 0.001051560122488637,
3982
+ 0.001060855437470682,
3983
+ 0.0009935455958131442,
3984
+ 0.0009780661931970186,
3985
+ 0.0009998002311462587,
3986
+ 0.0008811639728195132,
3987
+ 0.0008596588137094416,
3988
+ 0.0007434618645737091,
3989
+ 0.0007591708282028833,
3990
+ 0.0007727924353915823,
3991
+ 0.0006734586785359433,
3992
+ 0.0006256036341863137,
3993
+ 0.0006311210621559152,
3994
+ 0.0005915923566871272,
3995
+ 0.0005828174490302835,
3996
+ 0.0005679311315156257,
3997
+ 0.0005224614583104801,
3998
+ 0.0004974709810068316,
3999
+ 0.00046030979541662926,
4000
+ 0.0004150840216556133,
4001
+ 0.0003455564941999951,
4002
+ 0.00033708756651522413,
4003
+ 0.000352978798306459,
4004
+ 0.000356678543023662,
4005
+ 0.00034012516058250014,
4006
+ 0.0003175371262645334
 
4007
  ],
4008
+ "mae": 0.10811593477440459,
4009
+ "rmse": 0.15655728565781574,
4010
  "first_solvent_peak": 2.8199999999999994,
4011
+ "peak_deviation": 0.019999999999999574,
4012
  "range_of_interest": [
4013
+ 2.5,
4014
+ 10.0
4015
+ ]
 
4016
  }
MACE-SPICE2_int/bond_length_distribution/result.json DELETED
The diff for this file is too large to render. See raw diff
 
MACE-SPICE2_int/conformer_selection/result.json DELETED
@@ -1,346 +0,0 @@
1
- {
2
- "score": 0.2500815183876432,
3
- "molecules": [
4
- {
5
- "molecule_name": "ado",
6
- "mae": 0.8924596354375927,
7
- "rmse": 1.2356851010157917,
8
- "spearman_correlation": 0.9981900452488687,
9
- "spearman_p_value": 1.713336673667633e-61,
10
- "predicted_energy_profile": [
11
- 0.0,
12
- 108.81696093195293,
13
- 141.24585657392566,
14
- 93.09795457216337,
15
- 70.8481289511432,
16
- 99.35853303637755,
17
- 90.17034593781861,
18
- 106.74511482149356,
19
- 135.03031824254757,
20
- 86.8373761079492,
21
- 100.66469688862368,
22
- 133.40887346044892,
23
- 129.31022137236624,
24
- 105.43895096924744,
25
- 136.74184329031834,
26
- 118.9509908200694,
27
- 103.59230552296843,
28
- 91.11618872737616,
29
- 110.16816491703513,
30
- 98.50277051249216,
31
- 142.3268197619914,
32
- 76.56822582132449,
33
- 75.26206196907837,
34
- 117.05930524095433,
35
- 123.59012450218495,
36
- 105.21375030506707,
37
- 90.48562686767113,
38
- 89.62986434378573,
39
- 119.89683360962695,
40
- 135.25551890672793,
41
- 81.74784109747291,
42
- 112.73545248869131,
43
- 92.1971519154419,
44
- 110.93384717524837,
45
- 114.62713806780637,
46
- 123.5000442365128,
47
- 98.5928507781643,
48
- 112.82553275436345,
49
- 74.49637971086513,
50
- 89.53978407811358,
51
- 119.8067533439548,
52
- 1.2160835865739772,
53
- 106.11455296178853,
54
- 101.92582060803373,
55
- 115.52794072452784,
56
- 68.46100191083131,
57
- 129.98582336490736,
58
- 88.09849982735925,
59
- 95.30492108113096,
60
- 95.0797204169506,
61
- 86.02665371689987
62
- ],
63
- "reference_energy_profile": [
64
- 0.0,
65
- 106.46461603289936,
66
- 140.4111512346426,
67
- 92.52304503961932,
68
- 68.7948758789571,
69
- 99.05663727328647,
70
- 89.9771724169841,
71
- 106.5055477512069,
72
- 134.8534211277729,
73
- 85.65750317275524,
74
- 99.91190551617183,
75
- 131.71311302587856,
76
- 129.28370618913323,
77
- 104.39223376009613,
78
- 132.13449858117383,
79
- 117.49247393058613,
80
- 103.34580292715691,
81
- 91.23833841795567,
82
- 109.82978722767439,
83
- 99.68718723591883,
84
- 140.32376168167684,
85
- 77.30761966831051,
86
- 73.40383925894275,
87
- 117.72252956999,
88
- 123.50270326214377,
89
- 104.75092822918668,
90
- 89.77109089971054,
91
- 88.35584130510688,
92
- 120.35131807357538,
93
- 133.1929423197871,
94
- 81.13611841213424,
95
- 110.34165905113332,
96
- 92.26122347917408,
97
- 111.40250290033873,
98
- 115.26168078102637,
99
- 123.96480465994682,
100
- 97.74225291586481,
101
- 112.47178525594063,
102
- 73.31751268776134,
103
- 88.40198569314089,
104
- 119.24015894869808,
105
- 0.934997740900144,
106
- 105.3117884102976,
107
- 101.5377512773266,
108
- 115.97633196960669,
109
- 68.1890560942702,
110
- 128.66063284140546,
111
- 85.59186065359972,
112
- 95.12171357218176,
113
- 94.23820506012999,
114
- 85.99064745893702
115
- ]
116
- },
117
- {
118
- "molecule_name": "bpn",
119
- "mae": 1.7304256778744722,
120
- "rmse": 2.1481596511762264,
121
- "spearman_correlation": 0.9957466063348416,
122
- "spearman_p_value": 2.0559316420466365e-52,
123
- "predicted_energy_profile": [
124
- 0.0,
125
- 94.67435922142593,
126
- 104.4931081796899,
127
- 103.86254631998487,
128
- 111.8796899648059,
129
- 99.53869356772185,
130
- 122.86948237680778,
131
- 98.99821197368897,
132
- 102.06094100654195,
133
- 128.7246996454973,
134
- 103.77246605431273,
135
- 106.65503455582142,
136
- 98.36765011398394,
137
- 116.74402431110182,
138
- 89.71994460945788,
139
- 142.056578964975,
140
- 101.88078047519765,
141
- 103.23198446027985,
142
- 141.3359368395978,
143
- 131.51718788133385,
144
- 111.0689675737566,
145
- 148.2721172963531,
146
- 120.9777967976927,
147
- 112.87057288719951,
148
- 175.6565180606856,
149
- 80.0813561825382,
150
- 95.39500134680311,
151
- 83.32424574673549,
152
- 92.06203151693369,
153
- 116.83410457677397,
154
- 119.26627174992193,
155
- 107.1955161498543,
156
- 117.01426510811825,
157
- 124.40084689323427,
158
- 124.13060609621783,
159
- 137.28232488435123,
160
- 153.67693323668186,
161
- 124.67108769025072,
162
- 133.5890339917932,
163
- 87.10761690496564,
164
- 80.35159697955464,
165
- 107.55583721254288,
166
- 156.10910040982984,
167
- 68.10068084814273,
168
- 114.67217820064245,
169
- 129.08502070818588,
170
- 159.98255183373212,
171
- 120.07699414097124,
172
- 147.82171596799236,
173
- 103.50222525729629,
174
- 150.70428446950103
175
- ],
176
- "reference_energy_profile": [
177
- 0.0,
178
- 93.14587044424843,
179
- 104.15280433383305,
180
- 104.13874137680978,
181
- 111.08079731080215,
182
- 98.3485691716196,
183
- 124.175025672419,
184
- 101.30695595254656,
185
- 102.96430958795827,
186
- 124.85360842233058,
187
- 103.98413384892046,
188
- 104.86227769777179,
189
- 97.31322280794848,
190
- 115.0363204148598,
191
- 87.33041787683032,
192
- 137.45777993125375,
193
- 100.31250357651152,
194
- 102.20935454720166,
195
- 137.07677951070946,
196
- 132.1537571074441,
197
- 107.99115152738523,
198
- 145.52750749408733,
199
- 120.34301465470344,
200
- 111.9230883277487,
201
- 172.2160470893141,
202
- 80.89201786241028,
203
- 90.41162458399776,
204
- 81.38808673550375,
205
- 92.53682275081519,
206
- 117.58897198049817,
207
- 114.96648924518377,
208
- 104.54962836322375,
209
- 114.74700347869657,
210
- 122.8758689936949,
211
- 123.179633390042,
212
- 134.83044164453167,
213
- 152.1861698727589,
214
- 125.05820256960578,
215
- 134.41587198642083,
216
- 87.67362765723374,
217
- 79.9645267422311,
218
- 108.41311361652333,
219
- 157.00757453159895,
220
- 66.82738172379322,
221
- 117.62464153103065,
222
- 127.51195171126164,
223
- 155.85945726349019,
224
- 117.21818433224689,
225
- 147.50283538724761,
226
- 101.94018304196652,
227
- 148.23783345520496
228
- ]
229
- },
230
- {
231
- "molecule_name": "efa",
232
- "mae": 2.000397645271158,
233
- "rmse": 2.5151704953701484,
234
- "spearman_correlation": 0.9957464148843486,
235
- "spearman_p_value": 2.05819561476348e-52,
236
- "predicted_energy_profile": [
237
- 0.0,
238
- 72.60469413175005,
239
- 101.25021861549263,
240
- 113.86145580959314,
241
- 142.50698029333572,
242
- 103.05182392893556,
243
- 92.24219204827799,
244
- 76.11782449296376,
245
- 103.95262658565701,
246
- 131.51718788133385,
247
- 88.81914195273642,
248
- 67.56019925410985,
249
- 92.69259337663871,
250
- 84.3151286691291,
251
- 68.64116244217561,
252
- 129.8957430992352,
253
- 91.79179071991724,
254
- 64.7677110182733,
255
- 130.61638522461237,
256
- 65.39827287797833,
257
- 93.0529144393273,
258
- 84.49528920047338,
259
- 124.49092715890642,
260
- 90.5306670005072,
261
- 111.78960969913376,
262
- 100.4394962244433,
263
- 125.66197061264432,
264
- 104.6732687110342,
265
- 104.85342924237848,
266
- 97.9172487856232,
267
- 115.03249926333103,
268
- 112.78049262152737,
269
- 149.62332128143527,
270
- 130.8866260216288,
271
- 101.43037914683693,
272
- 0.2702407970164394,
273
- 88.72906168706427,
274
- 93.2330749706716,
275
- 76.83846661834093,
276
- 88.81914195273642,
277
- 107.73599774388717,
278
- 88.54890115571997,
279
- 112.0598504961502,
280
- 110.34832544837943,
281
- 83.32424574673549,
282
- 129.62550230221876,
283
- 122.3290007827749,
284
- 83.59448654375193,
285
- 136.6517630246462,
286
- 109.5376030573301,
287
- 88.54890115571997
288
- ],
289
- "reference_energy_profile": [
290
- 0.0,
291
- 72.44063283479773,
292
- 99.40817480825353,
293
- 111.44058585597668,
294
- 138.98213408642914,
295
- 100.18983542197384,
296
- 89.29964781797025,
297
- 75.8204665108351,
298
- 102.83108907204587,
299
- 128.92354441224597,
300
- 87.13977696315851,
301
- 66.63454570283648,
302
- 91.12788482219912,
303
- 79.46612159756478,
304
- 68.03225305839442,
305
- 128.01780996203888,
306
- 90.15746444882825,
307
- 64.08662255085073,
308
- 130.80645861523226,
309
- 64.02054308482911,
310
- 91.44221605162602,
311
- 79.58472591324244,
312
- 116.83048335462809,
313
- 92.28110594116151,
314
- 107.98125236679334,
315
- 99.92890333617106,
316
- 122.37534550623968,
317
- 104.23484667646699,
318
- 99.96247809042688,
319
- 96.63334173837211,
320
- 110.41269671998452,
321
- 112.58091931045055,
322
- 149.45855089998804,
323
- 127.67470072978176,
324
- 98.97048609075136,
325
- 0.41979993996210396,
326
- 87.70236266718712,
327
- 92.66495438676793,
328
- 74.71535722026601,
329
- 88.33857509063091,
330
- 105.3593120907899,
331
- 86.28875216562301,
332
- 109.25852791324724,
333
- 108.53662072797306,
334
- 81.04079462320078,
335
- 127.79123132745735,
336
- 120.20771509117913,
337
- 81.47011511481833,
338
- 137.9851029951824,
339
- 106.41197862860281,
340
- 86.91353395977058
341
- ]
342
- }
343
- ],
344
- "avg_mae": 1.541094319527741,
345
- "avg_rmse": 1.9663384158540556
346
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
MACE-SPICE2_int/dihedral_scan/result.json DELETED
The diff for this file is too large to render. See raw diff
 
MACE-SPICE2_int/folding_stability/result.json DELETED
@@ -1,154 +0,0 @@
1
- {
2
- "score": 0.1757074057480677,
3
- "molecules": [
4
- {
5
- "structure_name": "chignolin_1uao_xray",
6
- "rmsd_trajectory": null,
7
- "tm_score_trajectory": null,
8
- "radius_of_gyration_deviation": null,
9
- "match_secondary_structure": null,
10
- "avg_rmsd": null,
11
- "avg_tm_score": null,
12
- "avg_match": null,
13
- "radius_of_gyration_fluctuation": null,
14
- "max_abs_deviation_radius_of_gyration": null,
15
- "failed": true
16
- },
17
- {
18
- "structure_name": "trp_cage_2jof_xray",
19
- "rmsd_trajectory": null,
20
- "tm_score_trajectory": null,
21
- "radius_of_gyration_deviation": null,
22
- "match_secondary_structure": null,
23
- "avg_rmsd": null,
24
- "avg_tm_score": null,
25
- "avg_match": null,
26
- "radius_of_gyration_fluctuation": null,
27
- "max_abs_deviation_radius_of_gyration": null,
28
- "failed": true
29
- },
30
- {
31
- "structure_name": "orexin_beta_1cq0_nmr",
32
- "rmsd_trajectory": [
33
- 1.6167195819145888e-07,
34
- 0.09433989475238677,
35
- 0.10911887951625943,
36
- 0.13229619689067446,
37
- 0.11619767183949153,
38
- 0.10947026661394582,
39
- 0.11348276490570974,
40
- 0.1397697209850589,
41
- 0.15071334433066694,
42
- 0.14791686072295093,
43
- 0.1446354968007575,
44
- 0.1391304987520646,
45
- 0.10922178522700056,
46
- 0.12836853441578788,
47
- 0.13166257645139004,
48
- 0.13915452427437708,
49
- 0.15517819105990052,
50
- 0.17291812458037883,
51
- 0.15065715899811064,
52
- 0.1579442479571442,
53
- 0.13983836533590796,
54
- 0.17129899722016062,
55
- 0.1655632719213345,
56
- 0.12396990381486994,
57
- 0.1572659284491911
58
- ],
59
- "tm_score_trajectory": [
60
- 0.9999999999999817,
61
- 0.9929651748191448,
62
- 0.9907090865459393,
63
- 0.986362663545138,
64
- 0.9896654295871959,
65
- 0.990515248416938,
66
- 0.9898665790247466,
67
- 0.9846581933025674,
68
- 0.9822387963245518,
69
- 0.9833227895736797,
70
- 0.9838151169290444,
71
- 0.9852656820457135,
72
- 0.9905838644000369,
73
- 0.9871983753867795,
74
- 0.9865645018666372,
75
- 0.9849842817294379,
76
- 0.9825727724441942,
77
- 0.9775263711107254,
78
- 0.9825518212930268,
79
- 0.9811161171315071,
80
- 0.9849304064183967,
81
- 0.9774963776216196,
82
- 0.9789792632619462,
83
- 0.987945517528286,
84
- 0.9808942442750609
85
- ],
86
- "radius_of_gyration_deviation": [
87
- 0.0,
88
- 0.3095014542835415,
89
- 0.43629571950071266,
90
- 0.5492118593669684,
91
- 0.38876659043442174,
92
- 0.32876832659091093,
93
- 0.39013415395141493,
94
- 0.21271127608421203,
95
- 0.27757993624101296,
96
- 0.4037473219705259,
97
- 0.4793452028575196,
98
- 0.2261844427303803,
99
- 0.15304894801278301,
100
- 0.4342201082256416,
101
- 0.3987087525652111,
102
- 0.3746918319749213,
103
- 0.6338697060611249,
104
- 0.49125116430992044,
105
- 0.28465467257071886,
106
- 0.6727613879652061,
107
- 0.7468998412993972,
108
- 0.9432651428298264,
109
- 0.8886994279533074,
110
- 0.6128154202870117,
111
- 0.8406185949283085
112
- ],
113
- "match_secondary_structure": [
114
- 1.0,
115
- 0.7857142857142857,
116
- 0.6785714285714286,
117
- 0.75,
118
- 0.8214285714285714,
119
- 0.6428571428571429,
120
- 0.6428571428571429,
121
- 0.6785714285714286,
122
- 0.6071428571428571,
123
- 0.6428571428571429,
124
- 0.6785714285714286,
125
- 0.6785714285714286,
126
- 0.6785714285714286,
127
- 0.5357142857142857,
128
- 0.4642857142857143,
129
- 0.4642857142857143,
130
- 0.6428571428571429,
131
- 0.5714285714285714,
132
- 0.5714285714285714,
133
- 0.5,
134
- 0.6071428571428571,
135
- 0.5714285714285714,
136
- 0.6071428571428571,
137
- 0.6785714285714286,
138
- 0.6428571428571429
139
- ],
140
- "avg_rmsd": 0.13200453469949916,
141
- "avg_tm_score": 0.9857091469832918,
142
- "avg_match": 0.6457142857142857,
143
- "radius_of_gyration_fluctuation": 0.22834765547621486,
144
- "max_abs_deviation_radius_of_gyration": 0.9432651428298264,
145
- "failed": false
146
- }
147
- ],
148
- "avg_rmsd": 0.13200453469949916,
149
- "min_rmsd": 0.13200453469949916,
150
- "avg_tm_score": 0.9857091469832918,
151
- "max_tm_score": 0.9857091469832918,
152
- "avg_match": 0.6457142857142857,
153
- "max_abs_deviation_radius_of_gyration": 0.9432651428298264
154
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
MACE-SPICE2_int/noncovalent_interactions/result.json DELETED
The diff for this file is too large to render. See raw diff
 
MACE-SPICE2_int/reactivity/result.json DELETED
The diff for this file is too large to render. See raw diff
 
MACE-SPICE2_int/reference_geometry_stability/result.json DELETED
@@ -1,238 +0,0 @@
1
- {
2
- "score": 0.9232232926055006,
3
- "openff_neutral": {
4
- "rmsd_values": [
5
- 0.02295193960890174,
6
- 0.045159668661653996,
7
- 0.020513625349849463,
8
- 0.000863167442730628,
9
- 0.0,
10
- 0.018147056689485908,
11
- 0.0,
12
- 0.23408999666571617,
13
- 0.010571599705144763,
14
- 0.024109899532049894,
15
- 0.06815197877585888,
16
- 0.03232484217733145,
17
- 0.03392808139324188,
18
- 0.03526120912283659,
19
- 0.01644554897211492,
20
- 0.023048350121825933,
21
- 0.02379043959081173,
22
- 0.009344560094177723,
23
- 0.02588131930679083,
24
- 0.3777364641427994,
25
- 0.0,
26
- 0.0,
27
- 0.03235014853999019,
28
- 0.017983880825340748,
29
- 0.024285227991640568,
30
- 0.029955313075333834,
31
- 0.02959132194519043,
32
- 0.049402969889342785,
33
- 0.018911052029579878,
34
- 0.026235550176352262,
35
- 0.05226466804742813,
36
- 0.04587419331073761,
37
- 0.011772034922614694,
38
- 0.016453098505735397,
39
- 0.023274170234799385,
40
- 0.021096160635352135,
41
- 0.12618251144886017,
42
- 0.03498402424156666,
43
- 0.02107903128489852,
44
- 0.008112549548968673,
45
- 0.021096160635352135,
46
- 0.011134525993838906,
47
- 0.023693193215876818,
48
- 0.017874027835205197,
49
- 0.01723094959743321,
50
- 0.029893612954765558,
51
- 0.23411663249135017,
52
- 0.02843501279130578,
53
- 0.02964359475299716,
54
- 0.01091830083169043,
55
- 0.022626810241490602,
56
- 0.031566203106194735,
57
- 0.019849888049066067,
58
- 0.018593196291476488,
59
- 0.026843135710805655,
60
- 0.03311684587970376,
61
- 0.11474320665001869,
62
- 0.023451060988008976,
63
- 0.02907408168539405,
64
- 0.014258964220061898,
65
- 0.02968492917716503,
66
- 0.02061569830402732,
67
- 0.021283687092363834,
68
- 0.015080273151397705,
69
- 0.02090695546939969,
70
- 0.014795660972595215,
71
- 0.016299276612699032,
72
- 0.030634982977062464,
73
- 0.026910898741334677,
74
- 0.018472590018063784,
75
- 0.047097872011363506,
76
- 0.013288294430822134,
77
- 0.03931865096092224,
78
- 0.024769548326730728,
79
- 0.024630120024085045,
80
- 0.02795349108055234,
81
- 0.018269811989739537,
82
- 0.03946730401366949,
83
- 0.037747868336737156,
84
- 0.011960399569943547,
85
- 0.010154605843126774,
86
- 0.02339677419513464,
87
- 0.019249473698437214,
88
- 0.028849567752331495,
89
- 0.02603724366053939,
90
- 0.009650505380704999,
91
- 0.06019935477524996,
92
- 0.01812423230148852,
93
- 0.033985371701419353,
94
- 0.10126600041985512,
95
- 0.03013409674167633,
96
- 0.02379043959081173,
97
- 0.0,
98
- 0.0,
99
- 0.020542661659419537,
100
- 0.015483640599995852,
101
- 0.017893074546009302,
102
- 0.02598119666799903,
103
- 0.023417146876454353,
104
- 0.023390338756144047,
105
- 0.06204468663781881,
106
- 0.02307527232915163,
107
- 0.019849888049066067,
108
- 0.05176263861358166,
109
- 0.04378225188702345,
110
- 0.01739234197884798,
111
- 0.03243488725274801,
112
- 0.02991272136569023,
113
- 0.039356048218905926,
114
- 0.023350652772933245,
115
- 0.023204064927995205,
116
- 0.0201746029779315,
117
- 0.05740161053836346,
118
- 0.039940415881574154,
119
- 0.02210787497460842,
120
- 0.04796602297574282,
121
- 0.019571897573769093,
122
- 0.015228796983137727,
123
- 0.0160248763859272,
124
- 0.035561989061534405,
125
- 0.03343801712617278,
126
- 0.0416851369664073,
127
- 0.04029585514217615,
128
- 0.0,
129
- 0.19464578479528427,
130
- 0.010798221919685602,
131
- 0.02740471623837948,
132
- 0.016347094206139445,
133
- 0.048967436887323856,
134
- 0.021721369121223688,
135
- 0.0227362010627985,
136
- 0.027621358167380095,
137
- 0.02108270302414894,
138
- 0.011537636164575815,
139
- 0.018752797041088343,
140
- 0.03374532097950578,
141
- 0.0,
142
- 0.0,
143
- 0.02449530642479658,
144
- 0.08195670321583748,
145
- 0.013538252096623182,
146
- 0.015790696488693357,
147
- 0.01900089089758694,
148
- 0.032936371862888336,
149
- 0.019624927081167698,
150
- 0.010798221919685602,
151
- 0.0146484375,
152
- 0.028654038906097412,
153
- 0.026703712064772844,
154
- 0.03154992125928402,
155
- 0.021951228845864534,
156
- 0.026694692205637693,
157
- 0.02329705748707056,
158
- 0.013495380990207195,
159
- 0.0,
160
- 0.01686750794760883,
161
- 0.022934929002076387,
162
- 0.02179288538172841,
163
- 0.03518100827932358,
164
- 0.020263507030904293,
165
- 0.043424349278211594,
166
- 0.03259274875745177,
167
- 0.03562716767191887,
168
- 0.02450007712468505,
169
- 0.0,
170
- 0.009572990238666534,
171
- 0.021292436867952347,
172
- 0.024031286593526602,
173
- 0.09400734677910805,
174
- 0.020206233020871878,
175
- 0.038276391569525,
176
- 0.022682200651615858,
177
- 0.019933998119086027,
178
- 0.021107930224388838,
179
- 0.0993081834167242,
180
- 0.02451998181641102,
181
- 0.016941643552854657,
182
- 0.02911133226007223,
183
- 0.020206233020871878,
184
- 0.14995425939559937,
185
- 0.022594162728637457,
186
- 0.0007047732651699334,
187
- 0.023865362163633108,
188
- 0.03496779594570398,
189
- 0.008566692122258246,
190
- 0.011975961970165372,
191
- 0.014024811098352075,
192
- 0.05508836358785629,
193
- 0.026294749695807695,
194
- 0.017503367271274328,
195
- 0.016946563264355063,
196
- 0.023107537999749184,
197
- 0.01966641517356038,
198
- 0.016934124287217855,
199
- 0.03548027714714408,
200
- 0.0698663480579853,
201
- 0.02146957442164421,
202
- 0.013232106575742364,
203
- 0.018593196291476488,
204
- 0.018138843588531017
205
- ],
206
- "avg_rmsd": 0.031652188902444325,
207
- "num_exploded": 0,
208
- "num_bad_rmsds": 1
209
- },
210
- "openff_charged": {
211
- "rmsd_values": [
212
- 0.09406771510839462,
213
- 0.06626742891967297,
214
- 0.08099988102912903,
215
- 0.22767003625631332,
216
- 0.06198159419000149,
217
- 0.05576987285166979,
218
- 0.04005692433565855,
219
- 0.030251620337367058,
220
- 0.07135908585041761,
221
- 0.05458488594740629,
222
- 0.7713836431503296,
223
- 0.0910003948956728,
224
- 0.07050918880850077,
225
- 0.060001006349921227,
226
- 0.22897394374012947,
227
- 0.1479419693350792,
228
- 0.08689028210937977,
229
- 0.11298134922981262,
230
- 0.16278889030218124,
231
- 0.14848487451672554
232
- ],
233
- "avg_rmsd": 0.13319822936318815,
234
- "num_exploded": 0,
235
- "num_bad_rmsds": 1
236
- },
237
- "avg_rmsd": 0.08242520913281623
238
- }
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
MACE-SPICE2_int/ring_planarity/result.json DELETED
The diff for this file is too large to render. See raw diff
 
MACE-SPICE2_int/sampling/result.json DELETED
@@ -1,184 +0,0 @@
1
- {
2
- "failed": false,
3
- "score": 0.7155703720662694,
4
- "systems": [
5
- {
6
- "structure_name": "chignolin_1uao_xray",
7
- "rmsd_backbone_dihedrals": null,
8
- "hellinger_distance_backbone_dihedrals": null,
9
- "rmsd_sidechain_dihedrals": null,
10
- "outliers_ratio_backbone_dihedrals": null,
11
- "hellinger_distance_sidechain_dihedrals": null,
12
- "outliers_ratio_sidechain_dihedrals": null,
13
- "failed": true
14
- },
15
- {
16
- "structure_name": "trp_cage_2jof_xray",
17
- "rmsd_backbone_dihedrals": null,
18
- "hellinger_distance_backbone_dihedrals": null,
19
- "rmsd_sidechain_dihedrals": null,
20
- "outliers_ratio_backbone_dihedrals": null,
21
- "hellinger_distance_sidechain_dihedrals": null,
22
- "outliers_ratio_sidechain_dihedrals": null,
23
- "failed": true
24
- },
25
- {
26
- "structure_name": "orexin_beta_1cq0_nmr",
27
- "rmsd_backbone_dihedrals": {
28
- "GLN": 0.00390089875300065,
29
- "LEU": 0.003247772780282668,
30
- "GLY": 0.002815872197363378,
31
- "SER": 0.0031932543455484223,
32
- "PRO": 0.003829316123256343,
33
- "ILE": 0.0049114852893025725,
34
- "ARG": 0.004576843154561396,
35
- "THR": 0.0047283055437824534,
36
- "ALA": 0.004219869144592552,
37
- "HIS": 0.0044590499755705944,
38
- "ASN": 0.004646976816274998
39
- },
40
- "hellinger_distance_backbone_dihedrals": {
41
- "GLN": 0.9246567635910359,
42
- "LEU": 0.9151197392412805,
43
- "GLY": 0.9172351706723113,
44
- "SER": 0.9042698453043737,
45
- "PRO": 0.9108162833698416,
46
- "ILE": 0.9533791566084071,
47
- "ARG": 0.9289159576287893,
48
- "THR": 0.9398203209528807,
49
- "ALA": 0.9295987977839324,
50
- "HIS": 0.9421057345156325,
51
- "ASN": 0.9629722849432567
52
- },
53
- "rmsd_sidechain_dihedrals": {
54
- "GLN": 0.00034501254662402774,
55
- "LEU": 0.0042440425817724114,
56
- "SER": 0.05299056519796708,
57
- "PRO": 0.06997142273814361,
58
- "ILE": 0.005959865770300536,
59
- "ARG": 5.6658480045932406e-05,
60
- "THR": 0.07888106377466154,
61
- "HIS": 0.004791517929403647,
62
- "ASN": 0.004691297886733369
63
- },
64
- "outliers_ratio_backbone_dihedrals": {
65
- "GLN": 0.02666666666666667,
66
- "LEU": 0.064,
67
- "GLY": 0.032,
68
- "SER": 0.02,
69
- "PRO": 0.02,
70
- "ILE": 0.0,
71
- "ARG": 0.0,
72
- "THR": 0.0,
73
- "ALA": 0.0,
74
- "HIS": 0.16,
75
- "ASN": 0.44
76
- },
77
- "hellinger_distance_sidechain_dihedrals": {
78
- "GLN": 0.9983077765280398,
79
- "LEU": 0.9635291965457283,
80
- "SER": 0.6921120091202408,
81
- "PRO": 0.8133012552750627,
82
- "ILE": 1.0,
83
- "ARG": 0.9975349454098921,
84
- "THR": 1.0,
85
- "HIS": 0.990751486318357,
86
- "ASN": 1.0
87
- },
88
- "outliers_ratio_sidechain_dihedrals": {
89
- "GLN": 0.013333333333333334,
90
- "LEU": 0.2,
91
- "SER": 0.0,
92
- "PRO": 0.0,
93
- "ILE": 0.0,
94
- "ARG": 0.04,
95
- "THR": 0.0,
96
- "HIS": 0.08,
97
- "ASN": 0.08
98
- },
99
- "failed": false
100
- }
101
- ],
102
- "exploded_systems": [
103
- "chignolin_1uao_xray",
104
- "trp_cage_2jof_xray"
105
- ],
106
- "rmsd_backbone_total": 0.004048149465776003,
107
- "hellinger_distance_backbone_total": 0.9298990958737946,
108
- "rmsd_sidechain_total": 0.02465904965618357,
109
- "hellinger_distance_sidechain_total": 0.939504074355258,
110
- "outliers_ratio_backbone_total": 0.06933333333333333,
111
- "outliers_ratio_sidechain_total": 0.04592592592592593,
112
- "rmsd_backbone_dihedrals": {
113
- "GLN": 0.00390089875300065,
114
- "LEU": 0.003247772780282668,
115
- "GLY": 0.002815872197363378,
116
- "SER": 0.0031932543455484223,
117
- "PRO": 0.003829316123256343,
118
- "ILE": 0.0049114852893025725,
119
- "ARG": 0.004576843154561396,
120
- "THR": 0.0047283055437824534,
121
- "ALA": 0.004219869144592552,
122
- "HIS": 0.0044590499755705944,
123
- "ASN": 0.004646976816274998
124
- },
125
- "hellinger_distance_backbone_dihedrals": {
126
- "GLN": 0.9246567635910359,
127
- "LEU": 0.9151197392412805,
128
- "GLY": 0.9172351706723113,
129
- "SER": 0.9042698453043737,
130
- "PRO": 0.9108162833698416,
131
- "ILE": 0.9533791566084071,
132
- "ARG": 0.9289159576287893,
133
- "THR": 0.9398203209528807,
134
- "ALA": 0.9295987977839324,
135
- "HIS": 0.9421057345156325,
136
- "ASN": 0.9629722849432567
137
- },
138
- "rmsd_sidechain_dihedrals": {
139
- "GLN": 0.00034501254662402774,
140
- "LEU": 0.0042440425817724114,
141
- "SER": 0.05299056519796708,
142
- "PRO": 0.06997142273814361,
143
- "ILE": 0.005959865770300536,
144
- "ARG": 5.6658480045932406e-05,
145
- "THR": 0.07888106377466154,
146
- "HIS": 0.004791517929403647,
147
- "ASN": 0.004691297886733369
148
- },
149
- "hellinger_distance_sidechain_dihedrals": {
150
- "GLN": 0.9983077765280398,
151
- "LEU": 0.9635291965457283,
152
- "SER": 0.6921120091202408,
153
- "PRO": 0.8133012552750627,
154
- "ILE": 1.0,
155
- "ARG": 0.9975349454098921,
156
- "THR": 1.0,
157
- "HIS": 0.990751486318357,
158
- "ASN": 1.0
159
- },
160
- "outliers_ratio_backbone_dihedrals": {
161
- "GLN": 0.02666666666666667,
162
- "LEU": 0.064,
163
- "GLY": 0.032,
164
- "SER": 0.02,
165
- "PRO": 0.02,
166
- "ILE": 0.0,
167
- "ARG": 0.0,
168
- "THR": 0.0,
169
- "ALA": 0.0,
170
- "HIS": 0.16,
171
- "ASN": 0.44
172
- },
173
- "outliers_ratio_sidechain_dihedrals": {
174
- "GLN": 0.013333333333333334,
175
- "LEU": 0.2,
176
- "SER": 0.0,
177
- "PRO": 0.0,
178
- "ILE": 0.0,
179
- "ARG": 0.04,
180
- "THR": 0.0,
181
- "HIS": 0.08,
182
- "ASN": 0.08
183
- }
184
- }