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.
- MACE-MP_ext/bond_length_distribution/result.json +0 -0
- MACE-MP_ext/conformer_selection/result.json +0 -0
- MACE-MP_ext/dihedral_scan/result.json +0 -0
- MACE-MP_ext/folding_stability/result.json +315 -314
- MACE-MP_ext/inference_speed/result.json +633 -0
- MACE-MP_ext/noncovalent_interactions/result.json +0 -0
- MACE-MP_ext/nudged_elastic_band/result.json +507 -0
- MACE-MP_ext/nve_energy_conservation/result.json +0 -0
- MACE-MP_ext/reactivity/result.json +0 -0
- MACE-MP_ext/reference_geometry_stability/result.json +227 -224
- MACE-MP_ext/ring_planarity/result.json +0 -0
- MACE-MP_ext/sampling/result.json +273 -237
- MACE-MP_ext/score.json +17 -12
- MACE-MP_ext/solvent_density/result.json +3045 -0
- MACE-MP_ext/solvent_radial_distribution/result.json +0 -0
- MACE-MP_ext/stability/.__dir_placeholder +0 -0
- MACE-MP_ext/stability/result.json +17 -8
- MACE-MP_ext/tautomers/result.json +0 -0
- MACE-MP_ext/water_density/result.json +1010 -0
- MACE-MP_ext/water_radial_distribution/result.json +1778 -1778
- MACE-OFF_ext/bond_length_distribution/result.json +0 -0
- MACE-OFF_ext/conformer_selection/result.json +0 -0
- MACE-OFF_ext/dihedral_scan/result.json +0 -0
- MACE-OFF_ext/folding_stability/result.json +304 -303
- MACE-OFF_ext/inference_speed/result.json +623 -0
- MACE-OFF_ext/noncovalent_interactions/result.json +0 -0
- MACE-OFF_ext/nudged_elastic_band/result.json +507 -0
- MACE-OFF_ext/nve_energy_conservation/result.json +0 -0
- MACE-OFF_ext/reactivity/result.json +335 -333
- MACE-OFF_ext/reference_geometry_stability/result.json +227 -224
- MACE-OFF_ext/ring_planarity/result.json +0 -0
- MACE-OFF_ext/sampling/result.json +268 -232
- MACE-OFF_ext/scaling/result.json +0 -124
- MACE-OFF_ext/score.json +17 -12
- MACE-OFF_ext/solvent_density/result.json +3045 -0
- MACE-OFF_ext/solvent_radial_distribution/result.json +0 -0
- MACE-OFF_ext/stability/.__dir_placeholder +0 -0
- MACE-OFF_ext/stability/result.json +17 -8
- MACE-OFF_ext/tautomers/result.json +0 -0
- MACE-OFF_ext/water_density/result.json +1010 -0
- MACE-OFF_ext/water_radial_distribution/result.json +1771 -1771
- MACE-SPICE2_int/bond_length_distribution/result.json +0 -0
- MACE-SPICE2_int/conformer_selection/result.json +0 -346
- MACE-SPICE2_int/dihedral_scan/result.json +0 -0
- MACE-SPICE2_int/folding_stability/result.json +0 -154
- MACE-SPICE2_int/noncovalent_interactions/result.json +0 -0
- MACE-SPICE2_int/reactivity/result.json +0 -0
- MACE-SPICE2_int/reference_geometry_stability/result.json +0 -238
- MACE-SPICE2_int/ring_planarity/result.json +0 -0
- MACE-SPICE2_int/sampling/result.json +0 -184
MACE-MP_ext/bond_length_distribution/result.json
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MACE-MP_ext/conformer_selection/result.json
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MACE-MP_ext/dihedral_scan/result.json
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MACE-MP_ext/folding_stability/result.json
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| 1 |
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| 2 |
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| 3 |
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| 4 |
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| 7 |
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| 8 |
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| 10 |
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| 15 |
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| 16 |
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| 19 |
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MACE-MP_ext/noncovalent_interactions/result.json
CHANGED
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The diff for this file is too large to render.
See raw diff
|
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MACE-MP_ext/nudged_elastic_band/result.json
ADDED
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@@ -0,0 +1,507 @@
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The diff for this file is too large to render.
See raw diff
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|
MACE-MP_ext/score.json
CHANGED
|
@@ -1,16 +1,21 @@
|
|
| 1 |
{
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| 2 |
-
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|
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| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
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|
|
| 12 |
"stability": 1.0,
|
| 13 |
-
"
|
| 14 |
-
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|
| 15 |
-
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|
|
|
|
| 16 |
}
|
|
|
|
| 1 |
{
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|
| 2 |
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|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
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|
| 8 |
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|
| 10 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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|
MACE-MP_ext/solvent_density/result.json
ADDED
|
@@ -0,0 +1,3045 @@
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| 3012 |
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0.7951349020004272,
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| 3013 |
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0.7992669939994812,
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| 3014 |
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0.8027273416519165,
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| 3015 |
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0.8057215213775635,
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| 3016 |
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0.7932024598121643,
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| 3017 |
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0.8000044822692871,
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| 3018 |
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0.8015111684799194,
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| 3019 |
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0.8036875128746033,
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| 3020 |
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0.7959669232368469,
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| 3021 |
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0.8064842224121094,
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| 3022 |
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0.8055188655853271,
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| 3023 |
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0.8065362572669983,
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| 3024 |
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0.8028650879859924,
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| 3025 |
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0.7921133637428284,
|
| 3026 |
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0.8060118556022644,
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| 3027 |
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0.8084489107131958,
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0.798332691192627,
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0.7989956140518188,
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| 3030 |
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0.7907153964042664,
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| 3031 |
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0.7899537086486816,
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| 3032 |
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0.8000969886779785,
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0.79362553358078,
|
| 3034 |
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0.7983057498931885,
|
| 3035 |
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0.7929524779319763
|
| 3036 |
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],
|
| 3037 |
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"average_density": 0.7971886396408081,
|
| 3038 |
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"density_deviation": 0.010188639640808073,
|
| 3039 |
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"reference_density": 0.787,
|
| 3040 |
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"failed": false,
|
| 3041 |
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"score": 1.0
|
| 3042 |
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}
|
| 3043 |
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],
|
| 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":
|
| 8 |
"num_steps": 100000,
|
| 9 |
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|
| 10 |
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|
|
|
| 11 |
"score": 1.0
|
| 12 |
},
|
| 13 |
{
|
| 14 |
"structure_name": "Small_molecule_Sulfur",
|
| 15 |
"description": "Small molecule (contains Sulfur)",
|
| 16 |
-
"num_frames":
|
| 17 |
"num_steps": 100000,
|
| 18 |
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|
| 19 |
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|
|
| 20 |
"score": 1.0
|
| 21 |
},
|
| 22 |
{
|
| 23 |
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|
| 24 |
"description": "Small molecule (contains Halogens)",
|
| 25 |
-
"num_frames":
|
| 26 |
"num_steps": 100000,
|
| 27 |
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|
| 28 |
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|
|
|
| 29 |
"score": 1.0
|
| 30 |
},
|
| 31 |
{
|
| 32 |
"structure_name": "Peptide_HCNO",
|
| 33 |
"description": "Neurotensin in vacuum (PDB: 2LNF)",
|
| 34 |
-
"num_frames":
|
| 35 |
"num_steps": 100000,
|
| 36 |
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|
| 37 |
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|
|
|
| 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":
|
| 44 |
"num_steps": 100000,
|
| 45 |
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|
| 46 |
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|
|
|
| 47 |
"score": 1.0
|
| 48 |
},
|
| 49 |
{
|
| 50 |
"structure_name": "Protein",
|
| 51 |
"description": "Protein structure in vacuum (PDB: 1A7M)",
|
| 52 |
-
"num_frames":
|
| 53 |
"num_steps": 100000,
|
| 54 |
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|
| 55 |
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|
|
| 56 |
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|
| 57 |
},
|
| 58 |
{
|
| 59 |
"structure_name": "Peptide_solvated",
|
| 60 |
"description": "Solvated Oxytocin (PDB: 7OFG)",
|
| 61 |
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|
| 62 |
"num_steps": 100000,
|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
},
|
| 67 |
{
|
| 68 |
"structure_name": "Peptide_solvated_ions",
|
| 69 |
"description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)",
|
| 70 |
-
"num_frames":
|
| 71 |
"num_steps": 100000,
|
| 72 |
"exploded_frame": -1,
|
| 73 |
"drift_frame": -1,
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|
|
| 74 |
"score": 1.0
|
| 75 |
}
|
| 76 |
]
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|
|
|
| 1 |
{
|
| 2 |
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"failed": false,
|
| 3 |
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| 4 |
"structure_results": [
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| 5 |
{
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| 6 |
"structure_name": "Small_molecule_HCNO",
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| 7 |
"description": "SMall molecule (HCNO)",
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| 8 |
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"num_frames": 1001,
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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"failed": false,
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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"num_frames": 1001,
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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|
| 24 |
},
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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"num_frames": 1001,
|
| 29 |
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|
| 30 |
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| 31 |
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| 32 |
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"failed": false,
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| 33 |
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| 34 |
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| 35 |
{
|
| 36 |
"structure_name": "Peptide_HCNO",
|
| 37 |
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|
| 38 |
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"num_frames": 1001,
|
| 39 |
"num_steps": 100000,
|
| 40 |
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|
| 41 |
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| 42 |
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"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 |
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|
| 51 |
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|
| 52 |
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"failed": false,
|
| 53 |
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|
| 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 |
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|
| 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 |
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|
| 70 |
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|
| 71 |
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|
| 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 |
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|
| 80 |
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|
| 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 @@
|
|
|
|
|
|
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|
|
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1.
|
| 2494 |
-
1.
|
| 2495 |
-
1.
|
| 2496 |
-
1.
|
| 2497 |
-
1.
|
| 2498 |
-
1.
|
| 2499 |
-
1.
|
| 2500 |
-
1.
|
| 2501 |
-
1.
|
| 2502 |
-
1.
|
| 2503 |
-
1.
|
| 2504 |
-
1.
|
| 2505 |
-
1.
|
| 2506 |
-
1.
|
| 2507 |
-
1.
|
| 2508 |
-
1.
|
| 2509 |
-
1.
|
| 2510 |
-
|
| 2511 |
-
|
| 2512 |
-
|
| 2513 |
-
|
| 2514 |
-
|
| 2515 |
-
|
| 2516 |
-
|
| 2517 |
-
|
| 2518 |
-
|
| 2519 |
-
0.
|
| 2520 |
-
|
| 2521 |
-
0.
|
| 2522 |
-
0.
|
| 2523 |
-
0.
|
| 2524 |
-
0.
|
| 2525 |
-
0.
|
| 2526 |
-
0.
|
| 2527 |
-
0.
|
| 2528 |
-
0.
|
| 2529 |
-
0.
|
| 2530 |
-
0.
|
| 2531 |
-
0.
|
| 2532 |
-
0.
|
| 2533 |
-
0.
|
| 2534 |
-
0.
|
| 2535 |
-
0.
|
| 2536 |
-
0.
|
| 2537 |
-
0.
|
| 2538 |
-
0.
|
| 2539 |
-
0.
|
| 2540 |
-
0.
|
| 2541 |
-
0.
|
| 2542 |
-
0.
|
| 2543 |
-
0.
|
| 2544 |
-
0.
|
| 2545 |
-
0.
|
| 2546 |
-
0.
|
| 2547 |
-
0.
|
| 2548 |
-
0.
|
| 2549 |
-
0.
|
| 2550 |
-
0.
|
| 2551 |
-
0.
|
| 2552 |
-
0.
|
| 2553 |
-
0.
|
| 2554 |
-
0.
|
| 2555 |
-
0.
|
| 2556 |
-
0.
|
| 2557 |
-
0.
|
| 2558 |
-
0.
|
| 2559 |
-
0.
|
| 2560 |
-
0.
|
| 2561 |
-
0.
|
| 2562 |
-
0.
|
| 2563 |
-
0.
|
| 2564 |
-
0.
|
| 2565 |
-
0.
|
| 2566 |
-
0.
|
| 2567 |
-
0.
|
| 2568 |
-
0.
|
| 2569 |
-
0.
|
| 2570 |
-
0.
|
| 2571 |
-
0.
|
| 2572 |
-
0.
|
| 2573 |
-
0.
|
| 2574 |
-
0.
|
| 2575 |
-
0.
|
| 2576 |
-
0.
|
| 2577 |
-
0.
|
| 2578 |
-
0.
|
| 2579 |
-
0.
|
| 2580 |
-
0.
|
| 2581 |
-
0.
|
| 2582 |
-
0.
|
| 2583 |
-
0.
|
| 2584 |
-
0.
|
| 2585 |
-
0.
|
| 2586 |
-
0.
|
| 2587 |
-
0.
|
| 2588 |
-
0.
|
| 2589 |
-
0.
|
| 2590 |
-
0.
|
| 2591 |
-
0.
|
| 2592 |
-
0.
|
| 2593 |
-
0.
|
| 2594 |
-
0.
|
| 2595 |
-
0.
|
| 2596 |
-
0.
|
| 2597 |
-
0.
|
| 2598 |
-
0.
|
| 2599 |
-
0.
|
| 2600 |
-
0.
|
| 2601 |
-
0.
|
| 2602 |
-
0.
|
| 2603 |
-
0.
|
| 2604 |
-
0.
|
| 2605 |
-
0.
|
| 2606 |
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0.
|
| 2607 |
-
0.
|
| 2608 |
-
0.
|
| 2609 |
-
0.
|
| 2610 |
-
0.
|
| 2611 |
-
0.
|
| 2612 |
-
0.
|
| 2613 |
-
0.
|
| 2614 |
-
0.
|
| 2615 |
-
0.
|
| 2616 |
-
0.
|
| 2617 |
-
0.
|
| 2618 |
-
0.
|
| 2619 |
-
0.
|
| 2620 |
-
0.
|
| 2621 |
-
0.
|
| 2622 |
-
0.
|
| 2623 |
-
0.
|
| 2624 |
-
0.
|
| 2625 |
-
0.
|
| 2626 |
-
0.
|
| 2627 |
-
0.
|
| 2628 |
-
0.
|
| 2629 |
-
0.
|
| 2630 |
-
0.
|
| 2631 |
-
0.
|
| 2632 |
-
0.
|
| 2633 |
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0.
|
| 2634 |
-
0.
|
| 2635 |
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0.
|
| 2636 |
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|
| 2637 |
-
0.
|
| 2638 |
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| 2639 |
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| 2640 |
-
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| 2641 |
-
1.
|
| 2642 |
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1.
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| 2643 |
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1.
|
| 2644 |
-
1.
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| 2645 |
-
1.
|
| 2646 |
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1.
|
| 2647 |
-
1.
|
| 2648 |
-
1.
|
| 2649 |
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1.
|
| 2650 |
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1.
|
| 2651 |
-
1.
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| 2652 |
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1.
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| 2653 |
-
1.
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| 2654 |
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1.
|
| 2655 |
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1.
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| 2656 |
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1.
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| 2657 |
-
1.
|
| 2658 |
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1.
|
| 2659 |
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1.
|
| 2660 |
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1.
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| 2661 |
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1.
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| 2662 |
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1.
|
| 2663 |
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1.
|
| 2664 |
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1.
|
| 2665 |
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1.
|
| 2666 |
-
1.
|
| 2667 |
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1.
|
| 2668 |
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1.
|
| 2669 |
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1.
|
| 2670 |
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1.
|
| 2671 |
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1.
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1.
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| 2673 |
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1.
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| 2674 |
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1.
|
| 2675 |
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1.
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| 2676 |
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1.
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| 2677 |
-
1.
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| 2678 |
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1.
|
| 2679 |
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1.
|
| 2680 |
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1.
|
| 2681 |
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1.
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| 2682 |
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1.
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| 2683 |
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1.
|
| 2684 |
-
1.
|
| 2685 |
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1.
|
| 2686 |
-
1.
|
| 2687 |
-
1.
|
| 2688 |
-
1.
|
| 2689 |
-
1.
|
| 2690 |
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1.
|
| 2691 |
-
1.
|
| 2692 |
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1.
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| 2693 |
-
1.
|
| 2694 |
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1.
|
| 2695 |
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1.
|
| 2696 |
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1.
|
| 2697 |
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1.
|
| 2698 |
-
1.
|
| 2699 |
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1.
|
| 2700 |
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1.
|
| 2701 |
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1.
|
| 2702 |
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1.
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| 2703 |
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1.
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| 2704 |
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1.
|
| 2705 |
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1.
|
| 2706 |
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1.
|
| 2707 |
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1.
|
| 2708 |
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1.
|
| 2709 |
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| 2710 |
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| 2711 |
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| 2712 |
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| 2713 |
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| 2714 |
-
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| 2715 |
-
0.
|
| 2716 |
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|
| 2717 |
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| 2718 |
-
0.
|
| 2719 |
-
0.
|
| 2720 |
-
0.
|
| 2721 |
-
0.
|
| 2722 |
-
0.
|
| 2723 |
-
0.
|
| 2724 |
-
0.
|
| 2725 |
-
0.
|
| 2726 |
-
0.
|
| 2727 |
-
0.
|
| 2728 |
-
0.
|
| 2729 |
-
0.
|
| 2730 |
-
0.
|
| 2731 |
-
0.
|
| 2732 |
-
0.
|
| 2733 |
-
0.
|
| 2734 |
-
0.
|
| 2735 |
-
0.
|
| 2736 |
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0.
|
| 2737 |
-
0.
|
| 2738 |
-
0.
|
| 2739 |
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0.
|
| 2740 |
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0.
|
| 2741 |
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0.
|
| 2742 |
-
0.
|
| 2743 |
-
0.
|
| 2744 |
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0.
|
| 2745 |
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0.
|
| 2746 |
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0.
|
| 2747 |
-
0.
|
| 2748 |
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0.
|
| 2749 |
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0.
|
| 2750 |
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0.
|
| 2751 |
-
0.
|
| 2752 |
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0.
|
| 2753 |
-
0.
|
| 2754 |
-
0.
|
| 2755 |
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0.
|
| 2756 |
-
0.
|
| 2757 |
-
0.
|
| 2758 |
-
0.
|
| 2759 |
-
0.
|
| 2760 |
-
0.
|
| 2761 |
-
0.
|
| 2762 |
-
0.
|
| 2763 |
-
0.
|
| 2764 |
-
0.
|
| 2765 |
-
0.
|
| 2766 |
-
0.
|
| 2767 |
-
0.
|
| 2768 |
-
0.
|
| 2769 |
-
0.
|
| 2770 |
-
0.
|
| 2771 |
-
0.
|
| 2772 |
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0.
|
| 2773 |
-
0.
|
| 2774 |
-
0.
|
| 2775 |
-
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| 2776 |
-
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| 2777 |
-
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| 2778 |
-
0.
|
| 2779 |
-
|
| 2780 |
-
|
| 2781 |
-
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| 2782 |
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| 2783 |
-
|
| 2784 |
-
|
| 2785 |
-
|
| 2786 |
-
|
| 2787 |
-
|
| 2788 |
-
|
| 2789 |
-
|
| 2790 |
-
|
| 2791 |
-
|
| 2792 |
-
|
| 2793 |
-
|
| 2794 |
-
|
| 2795 |
-
|
| 2796 |
-
|
| 2797 |
-
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| 2798 |
-
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| 2799 |
-
|
| 2800 |
-
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| 2801 |
-
1.
|
| 2802 |
-
1.
|
| 2803 |
-
1.
|
| 2804 |
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1.
|
| 2805 |
-
1.
|
| 2806 |
-
1.
|
| 2807 |
-
1.
|
| 2808 |
-
1.
|
| 2809 |
-
1.
|
| 2810 |
-
1.
|
| 2811 |
-
1.
|
| 2812 |
-
1.
|
| 2813 |
-
1.
|
| 2814 |
-
1.
|
| 2815 |
-
1.
|
| 2816 |
-
1.
|
| 2817 |
-
1.
|
| 2818 |
-
1.
|
| 2819 |
-
1.
|
| 2820 |
-
1.
|
| 2821 |
-
1.
|
| 2822 |
-
1.
|
| 2823 |
-
1.
|
| 2824 |
-
1.
|
| 2825 |
-
1.
|
| 2826 |
-
1.
|
| 2827 |
-
1.
|
| 2828 |
-
1.
|
| 2829 |
-
1.
|
| 2830 |
-
1.
|
| 2831 |
-
1.
|
| 2832 |
-
1.
|
| 2833 |
-
1.
|
| 2834 |
-
1.
|
| 2835 |
-
1.
|
| 2836 |
-
1.
|
| 2837 |
-
1.
|
| 2838 |
-
1.
|
| 2839 |
-
1.
|
| 2840 |
-
1.
|
| 2841 |
-
1.
|
| 2842 |
-
1.
|
| 2843 |
-
1.
|
| 2844 |
-
1.
|
| 2845 |
-
1.
|
| 2846 |
-
1.
|
| 2847 |
-
1.
|
| 2848 |
-
1.
|
| 2849 |
-
1.
|
| 2850 |
-
1.
|
| 2851 |
-
1.
|
| 2852 |
-
1.
|
| 2853 |
-
1.
|
| 2854 |
-
1.
|
| 2855 |
-
1.
|
| 2856 |
-
1.
|
| 2857 |
-
1.
|
| 2858 |
-
1.
|
| 2859 |
-
1.
|
| 2860 |
-
1.
|
| 2861 |
-
1.
|
| 2862 |
-
1.
|
| 2863 |
-
1.
|
| 2864 |
-
1.
|
| 2865 |
-
1.
|
| 2866 |
-
1.
|
| 2867 |
-
1.
|
| 2868 |
-
1.
|
| 2869 |
-
1.
|
| 2870 |
-
1.
|
| 2871 |
-
1.
|
| 2872 |
-
1.
|
| 2873 |
-
1.
|
| 2874 |
-
1.
|
| 2875 |
-
1.
|
| 2876 |
-
1.
|
| 2877 |
-
1.
|
| 2878 |
-
1.
|
| 2879 |
-
1.
|
| 2880 |
-
1.
|
| 2881 |
-
1.
|
| 2882 |
-
1.
|
| 2883 |
-
1.
|
| 2884 |
-
1.
|
| 2885 |
-
1.
|
| 2886 |
-
1.
|
| 2887 |
-
1.
|
| 2888 |
-
1.
|
| 2889 |
-
1.
|
| 2890 |
-
1.
|
| 2891 |
-
1.
|
| 2892 |
-
1.
|
| 2893 |
-
1.
|
| 2894 |
-
1.
|
| 2895 |
-
1.
|
| 2896 |
-
1.
|
| 2897 |
-
1.
|
| 2898 |
-
1.
|
| 2899 |
-
1.
|
| 2900 |
-
1.
|
| 2901 |
-
1.
|
| 2902 |
-
1.
|
| 2903 |
-
1.
|
| 2904 |
-
1.
|
| 2905 |
-
1.
|
| 2906 |
-
1.
|
| 2907 |
-
1.
|
| 2908 |
-
1.
|
| 2909 |
-
|
| 2910 |
-
|
| 2911 |
-
|
| 2912 |
-
|
| 2913 |
-
|
| 2914 |
-
|
| 2915 |
-
|
| 2916 |
-
|
| 2917 |
-
|
| 2918 |
-
|
| 2919 |
-
|
| 2920 |
-
|
| 2921 |
-
|
| 2922 |
-
0.
|
| 2923 |
-
0.
|
| 2924 |
-
|
| 2925 |
-
0.
|
| 2926 |
-
0.
|
| 2927 |
-
0.
|
| 2928 |
-
0.
|
| 2929 |
-
0.
|
| 2930 |
-
0.
|
| 2931 |
-
0.
|
| 2932 |
-
0.
|
| 2933 |
-
0.
|
| 2934 |
-
0.
|
| 2935 |
-
0.
|
| 2936 |
-
0.
|
| 2937 |
-
0.
|
| 2938 |
-
0.
|
| 2939 |
-
0.
|
| 2940 |
-
0.
|
| 2941 |
-
0.
|
| 2942 |
-
0.
|
| 2943 |
-
0.
|
| 2944 |
-
0.
|
| 2945 |
-
0.
|
| 2946 |
-
0.
|
| 2947 |
-
0.
|
| 2948 |
-
0.
|
| 2949 |
-
0.
|
| 2950 |
-
0.
|
| 2951 |
-
0.
|
| 2952 |
-
0.
|
| 2953 |
-
0.
|
| 2954 |
-
0.
|
| 2955 |
-
0.
|
| 2956 |
-
0.
|
| 2957 |
-
0.
|
| 2958 |
-
0.
|
| 2959 |
-
0.
|
| 2960 |
-
0.
|
| 2961 |
-
0.
|
| 2962 |
-
0.
|
| 2963 |
-
0.
|
| 2964 |
-
0.
|
| 2965 |
-
0.
|
| 2966 |
-
0.
|
| 2967 |
-
0.
|
| 2968 |
-
0.
|
| 2969 |
-
0.
|
| 2970 |
-
0.
|
| 2971 |
-
0.
|
| 2972 |
-
0.
|
| 2973 |
-
0.
|
| 2974 |
-
0.
|
| 2975 |
-
0.
|
| 2976 |
-
0.
|
| 2977 |
-
0.
|
| 2978 |
-
0.
|
| 2979 |
-
0.
|
| 2980 |
-
0.
|
| 2981 |
-
0.
|
| 2982 |
-
0.
|
| 2983 |
-
0.
|
| 2984 |
-
0.
|
| 2985 |
-
0.
|
| 2986 |
-
0.
|
| 2987 |
-
0.
|
| 2988 |
-
0.
|
| 2989 |
-
0.
|
| 2990 |
-
0.
|
| 2991 |
-
0.
|
| 2992 |
-
0.
|
| 2993 |
-
0.
|
| 2994 |
-
0.
|
| 2995 |
-
0.
|
| 2996 |
-
0.
|
| 2997 |
-
0.
|
| 2998 |
-
0.
|
| 2999 |
-
0.
|
| 3000 |
-
0.
|
| 3001 |
-
0.
|
| 3002 |
-
0.
|
| 3003 |
-
0.
|
| 3004 |
-
0.
|
| 3005 |
-
0.
|
| 3006 |
-
0.
|
| 3007 |
-
0.
|
| 3008 |
-
0.
|
| 3009 |
-
0.
|
| 3010 |
-
0.
|
| 3011 |
-
0.
|
| 3012 |
-
0.
|
| 3013 |
-
0.
|
| 3014 |
-
0.
|
| 3015 |
-
0.
|
| 3016 |
-
0.
|
| 3017 |
-
0.
|
| 3018 |
-
0.
|
| 3019 |
-
0.
|
| 3020 |
-
0.
|
| 3021 |
-
0.
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| 3022 |
-
0.
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| 3023 |
-
0.
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| 3024 |
-
0.
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| 3025 |
-
0.
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| 3026 |
-
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| 3027 |
-
0.
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| 3028 |
-
0.
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| 3029 |
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| 3030 |
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| 3031 |
-
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| 3032 |
-
0.
|
| 3033 |
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|
| 3034 |
-
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| 3035 |
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| 3036 |
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| 3037 |
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| 3038 |
-
|
| 3039 |
-
1.
|
| 3040 |
-
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| 3041 |
-
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-
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| 3048 |
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| 3050 |
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| 3051 |
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| 3052 |
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| 3053 |
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| 3058 |
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| 3059 |
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| 3060 |
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| 3061 |
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| 3062 |
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| 3063 |
-
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| 3064 |
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| 3065 |
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| 3067 |
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| 3068 |
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| 3110 |
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| 3141 |
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| 3142 |
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| 3145 |
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1.
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-
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| 3152 |
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| 3153 |
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| 3155 |
-
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| 3156 |
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| 3157 |
-
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| 3158 |
-
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| 3159 |
-
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| 3160 |
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| 3161 |
-
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| 3162 |
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| 3163 |
-
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| 3164 |
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| 3165 |
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| 3166 |
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| 3167 |
-
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| 3168 |
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| 3171 |
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-
1.
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| 3173 |
-
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| 3174 |
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| 3175 |
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| 3177 |
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| 3178 |
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| 3179 |
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| 3180 |
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| 3181 |
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| 3190 |
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| 3200 |
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| 3206 |
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| 3208 |
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| 3210 |
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| 3217 |
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| 3220 |
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| 3221 |
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| 3224 |
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| 3225 |
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| 3226 |
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| 3228 |
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| 3229 |
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| 3230 |
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| 3232 |
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|
| 3233 |
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| 3234 |
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| 3235 |
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| 3236 |
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| 3237 |
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| 3238 |
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| 3239 |
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| 3240 |
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| 3241 |
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| 3244 |
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| 3245 |
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| 3246 |
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1.
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| 3247 |
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|
| 3248 |
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| 3249 |
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| 3250 |
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| 3251 |
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|
| 3252 |
-
|
| 3253 |
-
|
| 3254 |
-
|
| 3255 |
-
|
| 3256 |
-
|
| 3257 |
-
|
| 3258 |
-
|
| 3259 |
-
|
| 3260 |
-
|
| 3261 |
-
|
| 3262 |
-
|
| 3263 |
-
|
| 3264 |
-
|
| 3265 |
-
|
| 3266 |
-
|
| 3267 |
-
|
| 3268 |
-
|
| 3269 |
-
|
| 3270 |
-
|
| 3271 |
-
|
| 3272 |
-
|
| 3273 |
-
|
| 3274 |
-
|
| 3275 |
-
|
| 3276 |
-
|
| 3277 |
-
|
| 3278 |
-
|
| 3279 |
-
|
| 3280 |
-
|
| 3281 |
-
0.
|
| 3282 |
-
0.
|
| 3283 |
-
0.
|
| 3284 |
-
0.
|
| 3285 |
-
0.
|
| 3286 |
-
0.
|
| 3287 |
-
0.
|
| 3288 |
-
0.
|
| 3289 |
-
0.
|
| 3290 |
-
0.
|
| 3291 |
-
0.
|
| 3292 |
-
0.
|
| 3293 |
-
0.
|
| 3294 |
-
0.
|
| 3295 |
-
0.
|
| 3296 |
-
0.
|
| 3297 |
-
0.
|
| 3298 |
-
0.
|
| 3299 |
-
0.
|
| 3300 |
-
0.
|
| 3301 |
-
0.
|
| 3302 |
-
0.
|
| 3303 |
-
0.
|
| 3304 |
-
0.
|
| 3305 |
-
0.
|
| 3306 |
-
0.
|
| 3307 |
-
0.
|
| 3308 |
-
0.
|
| 3309 |
-
0.
|
| 3310 |
-
0.
|
| 3311 |
-
0.
|
| 3312 |
-
0.
|
| 3313 |
-
0.
|
| 3314 |
-
0.
|
| 3315 |
-
0.
|
| 3316 |
-
0.
|
| 3317 |
-
0.
|
| 3318 |
-
0.
|
| 3319 |
-
0.
|
| 3320 |
-
0.
|
| 3321 |
-
0.
|
| 3322 |
-
0.
|
| 3323 |
-
0.
|
| 3324 |
-
0.
|
| 3325 |
-
0.
|
| 3326 |
-
0.
|
| 3327 |
-
0.
|
| 3328 |
-
0.
|
| 3329 |
-
0.
|
| 3330 |
-
0.
|
| 3331 |
-
0.
|
| 3332 |
-
0.
|
| 3333 |
-
0.
|
| 3334 |
-
0.
|
| 3335 |
-
0.
|
| 3336 |
-
0.
|
| 3337 |
-
0.
|
| 3338 |
-
0.
|
| 3339 |
-
0.
|
| 3340 |
-
0.
|
| 3341 |
-
0.
|
| 3342 |
-
0.
|
| 3343 |
-
0.
|
| 3344 |
-
0.
|
| 3345 |
-
0.
|
| 3346 |
-
0.
|
| 3347 |
-
0.
|
| 3348 |
-
0.
|
| 3349 |
-
0.
|
| 3350 |
-
0.
|
| 3351 |
-
0.
|
| 3352 |
-
0.
|
| 3353 |
-
0.
|
| 3354 |
-
0.
|
| 3355 |
-
0.
|
| 3356 |
-
0.
|
| 3357 |
-
0.
|
| 3358 |
-
0.
|
| 3359 |
-
0.
|
| 3360 |
-
0.
|
| 3361 |
-
0.
|
| 3362 |
-
0.
|
| 3363 |
-
0.
|
| 3364 |
-
0.
|
| 3365 |
-
0.
|
| 3366 |
-
0.
|
| 3367 |
-
0.
|
| 3368 |
-
0.
|
| 3369 |
-
0.
|
| 3370 |
-
0.
|
| 3371 |
-
0.
|
| 3372 |
-
0.
|
| 3373 |
-
0.
|
| 3374 |
-
0.
|
| 3375 |
-
0.
|
| 3376 |
-
0.
|
| 3377 |
-
0.
|
| 3378 |
-
0.
|
| 3379 |
-
0.
|
| 3380 |
-
0.
|
| 3381 |
-
0.
|
| 3382 |
-
0.
|
| 3383 |
-
0.
|
| 3384 |
-
0.
|
| 3385 |
-
0.
|
| 3386 |
-
0.
|
| 3387 |
-
0.
|
| 3388 |
-
0.
|
| 3389 |
-
0.
|
| 3390 |
-
0.
|
| 3391 |
-
0.
|
| 3392 |
-
0.
|
| 3393 |
-
0.
|
| 3394 |
-
0.
|
| 3395 |
-
0.
|
| 3396 |
-
0.
|
| 3397 |
-
0.
|
| 3398 |
-
0.
|
| 3399 |
-
0.
|
| 3400 |
-
0.
|
| 3401 |
-
0.
|
| 3402 |
-
0.
|
| 3403 |
-
0.
|
| 3404 |
-
0.
|
| 3405 |
-
0.
|
| 3406 |
-
0.
|
| 3407 |
-
0.
|
| 3408 |
-
0.
|
| 3409 |
-
0.
|
| 3410 |
-
0.
|
| 3411 |
-
0.
|
| 3412 |
-
0.
|
| 3413 |
-
0.
|
| 3414 |
-
0.
|
| 3415 |
-
0.
|
| 3416 |
-
0.
|
| 3417 |
-
0.
|
| 3418 |
-
0.
|
| 3419 |
-
0.
|
| 3420 |
-
0.
|
| 3421 |
-
0.
|
| 3422 |
-
0.
|
| 3423 |
-
0.
|
| 3424 |
-
0.
|
| 3425 |
-
0.
|
| 3426 |
-
0.
|
| 3427 |
-
0.
|
| 3428 |
-
0.
|
| 3429 |
-
0.
|
| 3430 |
-
0.
|
| 3431 |
-
0.
|
| 3432 |
-
0.
|
| 3433 |
-
0.
|
| 3434 |
-
0.
|
| 3435 |
-
0.
|
| 3436 |
-
0.
|
| 3437 |
-
0.
|
| 3438 |
-
0.
|
| 3439 |
-
0.
|
| 3440 |
-
0.
|
| 3441 |
-
0.
|
| 3442 |
-
0.
|
| 3443 |
-
0.
|
| 3444 |
-
0.
|
| 3445 |
-
0.
|
| 3446 |
-
0.
|
| 3447 |
-
0.
|
| 3448 |
-
0.
|
| 3449 |
-
0.
|
| 3450 |
-
0.
|
| 3451 |
-
0.
|
| 3452 |
-
0.
|
| 3453 |
-
0.
|
| 3454 |
-
0.
|
| 3455 |
-
0.
|
| 3456 |
-
0.
|
| 3457 |
-
0.
|
| 3458 |
-
0.
|
| 3459 |
-
0.
|
| 3460 |
-
0.
|
| 3461 |
-
0.
|
| 3462 |
-
0.
|
| 3463 |
-
0.
|
| 3464 |
-
0.
|
| 3465 |
-
0.
|
| 3466 |
-
0.
|
| 3467 |
-
0.
|
| 3468 |
-
0.
|
| 3469 |
-
0.
|
| 3470 |
-
0.
|
| 3471 |
-
0.
|
| 3472 |
-
0.
|
| 3473 |
-
0.
|
| 3474 |
-
0.
|
| 3475 |
-
0.
|
| 3476 |
-
0.
|
| 3477 |
-
0.
|
| 3478 |
-
0.
|
| 3479 |
-
0.
|
| 3480 |
-
0.
|
| 3481 |
-
0.
|
| 3482 |
-
0.
|
| 3483 |
-
0.
|
| 3484 |
-
0.
|
| 3485 |
-
0.
|
| 3486 |
-
0.
|
| 3487 |
-
0.
|
| 3488 |
-
0.
|
| 3489 |
-
0.
|
| 3490 |
-
0.
|
| 3491 |
-
0.
|
| 3492 |
-
0.
|
| 3493 |
-
0.
|
| 3494 |
-
0.
|
| 3495 |
-
0.
|
| 3496 |
-
0.
|
| 3497 |
-
0.
|
| 3498 |
-
0.
|
| 3499 |
-
0.
|
| 3500 |
-
0.
|
| 3501 |
-
0.
|
| 3502 |
-
0.
|
| 3503 |
-
0.
|
| 3504 |
-
0.
|
| 3505 |
-
0.
|
| 3506 |
-
0.
|
| 3507 |
-
0.
|
| 3508 |
-
0.
|
| 3509 |
-
0.
|
| 3510 |
-
0.
|
| 3511 |
-
0.
|
| 3512 |
-
0.
|
| 3513 |
-
0.
|
| 3514 |
-
0.
|
| 3515 |
-
0.
|
| 3516 |
-
0.
|
| 3517 |
-
0.
|
| 3518 |
-
0.
|
| 3519 |
-
0.
|
| 3520 |
-
0.
|
| 3521 |
-
0.
|
| 3522 |
-
0.
|
| 3523 |
-
0.
|
| 3524 |
-
0.
|
| 3525 |
-
0.
|
| 3526 |
-
0.
|
| 3527 |
-
0.
|
| 3528 |
-
0.
|
| 3529 |
-
0.
|
| 3530 |
-
0.
|
| 3531 |
-
0.
|
| 3532 |
-
0.
|
| 3533 |
-
0.
|
| 3534 |
-
0.
|
| 3535 |
-
0.
|
| 3536 |
-
0.
|
| 3537 |
-
0.
|
| 3538 |
-
0.
|
| 3539 |
-
0.
|
| 3540 |
-
0.
|
| 3541 |
-
0.
|
| 3542 |
-
0.
|
| 3543 |
-
0.
|
| 3544 |
-
0.
|
| 3545 |
-
0.
|
| 3546 |
-
0.
|
| 3547 |
-
0.
|
| 3548 |
-
0.
|
| 3549 |
-
0.
|
| 3550 |
-
0.
|
| 3551 |
-
0.
|
| 3552 |
-
0.
|
| 3553 |
-
0.
|
| 3554 |
-
0.
|
| 3555 |
-
0.
|
| 3556 |
-
0.
|
| 3557 |
-
0.
|
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| 1 |
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MACE-OFF_ext/noncovalent_interactions/result.json
CHANGED
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The diff for this file is too large to render.
See raw diff
|
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@@ -0,0 +1,507 @@
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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 @@
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|
| 1 |
{
|
| 2 |
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|
|
| 3 |
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@@ -466,12 +467,12 @@
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@@ -1226,12 +1227,12 @@
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| 1226 |
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| 1227 |
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| 1235 |
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|
|
@@ -2010,9 +2011,9 @@
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|
| 2010 |
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|
| 2011 |
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| 2012 |
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| 2014 |
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| 2015 |
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| 2016 |
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| 2017 |
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| 2018 |
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|
@@ -2194,12 +2195,12 @@
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|
| 2194 |
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| 2205 |
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|
@@ -2346,12 +2347,12 @@
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| 2346 |
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MACE-OFF_ext/scaling/result.json
DELETED
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MACE-OFF_ext/score.json
CHANGED
|
@@ -1,16 +1,21 @@
|
|
| 1 |
{
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| 2 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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|
| 1 |
{
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 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 @@
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MACE-OFF_ext/solvent_radial_distribution/result.json
CHANGED
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The diff for this file is too large to render.
See raw diff
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|
|
MACE-OFF_ext/stability/.__dir_placeholder
ADDED
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File without changes
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MACE-OFF_ext/stability/result.json
CHANGED
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@@ -1,76 +1,85 @@
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| 1 |
{
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| 2 |
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| 32 |
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| 33 |
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| 40 |
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| 41 |
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| 42 |
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| 49 |
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| 52 |
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| 45 |
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| 46 |
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| 55 |
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| 56 |
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| 60 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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|
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 @@
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| 1 |
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{
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| 2 |
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| 3 |
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| 2418 |
-
|
| 2419 |
-
|
| 2420 |
-
|
| 2421 |
-
|
| 2422 |
-
|
| 2423 |
-
|
| 2424 |
-
|
| 2425 |
-
|
| 2426 |
-
|
| 2427 |
-
|
| 2428 |
-
|
| 2429 |
-
|
| 2430 |
-
|
| 2431 |
-
|
| 2432 |
-
|
| 2433 |
-
|
| 2434 |
-
|
| 2435 |
-
|
| 2436 |
-
|
| 2437 |
-
|
| 2438 |
-
|
| 2439 |
-
|
| 2440 |
-
|
| 2441 |
-
|
| 2442 |
-
|
| 2443 |
-
|
| 2444 |
-
|
| 2445 |
-
|
| 2446 |
-
|
| 2447 |
-
|
| 2448 |
-
|
| 2449 |
-
|
| 2450 |
-
|
| 2451 |
-
|
| 2452 |
-
|
| 2453 |
-
|
| 2454 |
-
|
| 2455 |
-
|
| 2456 |
-
|
| 2457 |
-
|
| 2458 |
-
|
| 2459 |
-
|
| 2460 |
-
|
| 2461 |
-
|
| 2462 |
-
|
| 2463 |
-
|
| 2464 |
-
|
| 2465 |
-
|
| 2466 |
-
|
| 2467 |
-
|
| 2468 |
-
|
| 2469 |
-
|
| 2470 |
-
|
| 2471 |
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|
| 2472 |
-
|
| 2473 |
-
|
| 2474 |
-
|
| 2475 |
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|
| 2476 |
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|
| 2477 |
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|
| 2478 |
-
|
| 2479 |
-
|
| 2480 |
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|
| 2481 |
-
|
| 2482 |
-
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| 2483 |
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| 2484 |
-
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| 2485 |
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| 2486 |
-
0.
|
| 2487 |
-
0.
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| 2488 |
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0.
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0.
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-
0.
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0.
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0.
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0.
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0.
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| 2497 |
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0.
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0.
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0.
|
| 2500 |
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0.
|
| 2501 |
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0.
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| 2502 |
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0.
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| 2503 |
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0.
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0.
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0.
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0.
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0.
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0.
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| 2520 |
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0.
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| 2572 |
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| 2575 |
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| 2576 |
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| 2577 |
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| 2578 |
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| 2579 |
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| 2580 |
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0.
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0.
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0.
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0.
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| 2809 |
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0.
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0.
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0.
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0.
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| 2813 |
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0.
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0.
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0.
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0.
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0.
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0.
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0.
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| 2820 |
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0.
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| 2821 |
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0.
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0.
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0.
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0.
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| 2825 |
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0.
|
| 2826 |
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0.
|
| 2827 |
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0.
|
| 2828 |
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0.
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0.
|
| 2832 |
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| 2833 |
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| 2834 |
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0.
|
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| 2836 |
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| 2837 |
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1.
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| 2840 |
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1.
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1.
|
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|
| 2850 |
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| 2968 |
-
1.
|
| 2969 |
-
|
| 2970 |
-
1.
|
| 2971 |
-
|
| 2972 |
-
|
| 2973 |
-
|
| 2974 |
-
|
| 2975 |
-
|
| 2976 |
-
|
| 2977 |
-
|
| 2978 |
-
|
| 2979 |
-
|
| 2980 |
-
|
| 2981 |
-
|
| 2982 |
-
|
| 2983 |
-
|
| 2984 |
-
|
| 2985 |
-
|
| 2986 |
-
|
| 2987 |
-
|
| 2988 |
-
|
| 2989 |
-
|
| 2990 |
-
|
| 2991 |
-
|
| 2992 |
-
|
| 2993 |
-
0.
|
| 2994 |
-
0.
|
| 2995 |
-
|
| 2996 |
-
|
| 2997 |
-
|
| 2998 |
-
|
| 2999 |
-
0.
|
| 3000 |
-
|
| 3001 |
-
|
| 3002 |
-
0.
|
| 3003 |
-
|
| 3004 |
-
0.
|
| 3005 |
-
0.
|
| 3006 |
-
0.
|
| 3007 |
-
0.
|
| 3008 |
-
|
| 3009 |
-
|
| 3010 |
-
|
| 3011 |
-
0.
|
| 3012 |
-
|
| 3013 |
-
|
| 3014 |
-
0.
|
| 3015 |
-
0.
|
| 3016 |
-
0.
|
| 3017 |
-
|
| 3018 |
-
|
| 3019 |
-
0.
|
| 3020 |
-
0.
|
| 3021 |
-
|
| 3022 |
-
0.
|
| 3023 |
-
|
| 3024 |
-
|
| 3025 |
-
0.
|
| 3026 |
-
|
| 3027 |
-
0.
|
| 3028 |
-
0.
|
| 3029 |
-
0.
|
| 3030 |
-
0.
|
| 3031 |
-
0.
|
| 3032 |
-
0.
|
| 3033 |
-
0.
|
| 3034 |
-
0.
|
| 3035 |
-
|
| 3036 |
-
0.
|
| 3037 |
-
0.
|
| 3038 |
-
0.
|
| 3039 |
-
0.
|
| 3040 |
-
|
| 3041 |
-
0.
|
| 3042 |
-
0.
|
| 3043 |
-
0.
|
| 3044 |
-
0.
|
| 3045 |
-
0.
|
| 3046 |
-
|
| 3047 |
-
0.
|
| 3048 |
-
0.
|
| 3049 |
-
0.
|
| 3050 |
-
0.
|
| 3051 |
-
0.
|
| 3052 |
-
0.
|
| 3053 |
-
|
| 3054 |
-
0.
|
| 3055 |
-
0.
|
| 3056 |
-
0.
|
| 3057 |
-
0.
|
| 3058 |
-
0.
|
| 3059 |
-
0.
|
| 3060 |
-
0.
|
| 3061 |
-
0.
|
| 3062 |
-
0.
|
| 3063 |
-
0.
|
| 3064 |
-
0.
|
| 3065 |
-
0.
|
| 3066 |
-
0.
|
| 3067 |
-
0.
|
| 3068 |
-
0.
|
| 3069 |
-
0.
|
| 3070 |
-
0.
|
| 3071 |
-
0.
|
| 3072 |
-
0.
|
| 3073 |
-
0.
|
| 3074 |
-
0.
|
| 3075 |
-
0.
|
| 3076 |
-
0.
|
| 3077 |
-
0.
|
| 3078 |
-
0.
|
| 3079 |
-
0.
|
| 3080 |
-
0.
|
| 3081 |
-
0.
|
| 3082 |
-
0.
|
| 3083 |
-
0.
|
| 3084 |
-
0.
|
| 3085 |
-
|
| 3086 |
-
0.
|
| 3087 |
-
0.
|
| 3088 |
-
0.
|
| 3089 |
-
0.
|
| 3090 |
-
0.
|
| 3091 |
-
0.
|
| 3092 |
-
0.
|
| 3093 |
-
0.
|
| 3094 |
-
0.
|
| 3095 |
-
0.
|
| 3096 |
-
|
| 3097 |
-
|
| 3098 |
-
0.
|
| 3099 |
-
|
| 3100 |
-
|
| 3101 |
-
0.
|
| 3102 |
-
|
| 3103 |
-
0.
|
| 3104 |
-
0.
|
| 3105 |
-
|
| 3106 |
-
0.
|
| 3107 |
-
|
| 3108 |
-
|
| 3109 |
-
|
| 3110 |
-
|
| 3111 |
-
|
| 3112 |
-
|
| 3113 |
-
0.
|
| 3114 |
-
|
| 3115 |
-
|
| 3116 |
-
|
| 3117 |
-
|
| 3118 |
-
|
| 3119 |
-
|
| 3120 |
-
1.
|
| 3121 |
-
|
| 3122 |
-
|
| 3123 |
-
|
| 3124 |
-
|
| 3125 |
-
|
| 3126 |
-
|
| 3127 |
-
|
| 3128 |
-
|
| 3129 |
-
|
| 3130 |
-
|
| 3131 |
-
|
| 3132 |
-
|
| 3133 |
-
|
| 3134 |
-
|
| 3135 |
-
|
| 3136 |
-
|
| 3137 |
-
|
| 3138 |
-
|
| 3139 |
-
|
| 3140 |
-
|
| 3141 |
-
|
| 3142 |
-
1.
|
| 3143 |
-
|
| 3144 |
-
|
| 3145 |
-
|
| 3146 |
-
|
| 3147 |
-
|
| 3148 |
-
1.
|
| 3149 |
-
|
| 3150 |
-
|
| 3151 |
-
|
| 3152 |
-
|
| 3153 |
-
|
| 3154 |
-
1.
|
| 3155 |
-
|
| 3156 |
-
|
| 3157 |
-
|
| 3158 |
-
|
| 3159 |
-
|
| 3160 |
-
|
| 3161 |
-
|
| 3162 |
-
|
| 3163 |
-
|
| 3164 |
-
|
| 3165 |
-
|
| 3166 |
-
|
| 3167 |
-
1.
|
| 3168 |
-
|
| 3169 |
-
|
| 3170 |
-
1.
|
| 3171 |
-
|
| 3172 |
-
1.
|
| 3173 |
-
|
| 3174 |
-
|
| 3175 |
-
1.
|
| 3176 |
-
0.
|
| 3177 |
-
0.
|
| 3178 |
-
|
| 3179 |
-
0.
|
| 3180 |
-
0.
|
| 3181 |
-
|
| 3182 |
-
0.
|
| 3183 |
-
|
| 3184 |
-
0.
|
| 3185 |
-
0.
|
| 3186 |
-
0.
|
| 3187 |
-
0.
|
| 3188 |
-
0.
|
| 3189 |
-
|
| 3190 |
-
0.
|
| 3191 |
-
|
| 3192 |
-
0.
|
| 3193 |
-
0.
|
| 3194 |
-
0.
|
| 3195 |
-
0.
|
| 3196 |
-
0.
|
| 3197 |
-
0.
|
| 3198 |
-
0.
|
| 3199 |
-
0.
|
| 3200 |
-
0.
|
| 3201 |
-
0.
|
| 3202 |
-
|
| 3203 |
-
0.
|
| 3204 |
-
|
| 3205 |
-
0.
|
| 3206 |
-
0.
|
| 3207 |
-
0.
|
| 3208 |
-
0.
|
| 3209 |
-
0.
|
| 3210 |
-
0.
|
| 3211 |
-
0.
|
| 3212 |
-
0.
|
| 3213 |
-
0.
|
| 3214 |
-
0.
|
| 3215 |
-
|
| 3216 |
-
0.
|
| 3217 |
-
0.
|
| 3218 |
-
0.
|
| 3219 |
-
0.
|
| 3220 |
-
0.
|
| 3221 |
-
|
| 3222 |
-
|
| 3223 |
-
0.
|
| 3224 |
-
0.
|
| 3225 |
-
|
| 3226 |
-
0.
|
| 3227 |
-
0.
|
| 3228 |
-
0.
|
| 3229 |
-
0.
|
| 3230 |
-
|
| 3231 |
-
0.
|
| 3232 |
-
0.
|
| 3233 |
-
0.
|
| 3234 |
-
0.
|
| 3235 |
-
0.
|
| 3236 |
-
0.
|
| 3237 |
-
0.
|
| 3238 |
-
0.
|
| 3239 |
-
0.
|
| 3240 |
-
|
| 3241 |
-
0.
|
| 3242 |
-
|
| 3243 |
-
|
| 3244 |
-
|
| 3245 |
-
0.
|
| 3246 |
-
0.
|
| 3247 |
-
0.
|
| 3248 |
-
0.
|
| 3249 |
-
0.
|
| 3250 |
-
0.
|
| 3251 |
-
0.
|
| 3252 |
-
0.
|
| 3253 |
-
0.
|
| 3254 |
-
0.
|
| 3255 |
-
0.
|
| 3256 |
-
0.
|
| 3257 |
-
0.
|
| 3258 |
-
0.
|
| 3259 |
-
0.
|
| 3260 |
-
0.
|
| 3261 |
-
0.
|
| 3262 |
-
0.
|
| 3263 |
-
0.
|
| 3264 |
-
0.
|
| 3265 |
-
0.
|
| 3266 |
-
0.
|
| 3267 |
-
0.
|
| 3268 |
-
0.
|
| 3269 |
-
0.
|
| 3270 |
-
0.
|
| 3271 |
-
0.
|
| 3272 |
-
0.
|
| 3273 |
-
0.
|
| 3274 |
-
0.
|
| 3275 |
-
0.
|
| 3276 |
-
0.
|
| 3277 |
-
0.
|
| 3278 |
-
0.
|
| 3279 |
-
0.
|
| 3280 |
-
0.
|
| 3281 |
-
0.
|
| 3282 |
-
0.
|
| 3283 |
-
0.
|
| 3284 |
-
0.
|
| 3285 |
-
0.
|
| 3286 |
-
0.
|
| 3287 |
-
0.
|
| 3288 |
-
0.
|
| 3289 |
-
0.
|
| 3290 |
-
0.
|
| 3291 |
-
0.
|
| 3292 |
-
0.
|
| 3293 |
-
0.
|
| 3294 |
-
0.
|
| 3295 |
-
0.
|
| 3296 |
-
0.
|
| 3297 |
-
0.
|
| 3298 |
-
0.
|
| 3299 |
-
0.
|
| 3300 |
-
0.
|
| 3301 |
-
0.
|
| 3302 |
-
0.
|
| 3303 |
-
0.
|
| 3304 |
-
0.
|
| 3305 |
-
0.
|
| 3306 |
-
0.
|
| 3307 |
-
0.
|
| 3308 |
-
0.
|
| 3309 |
-
0.
|
| 3310 |
-
0.
|
| 3311 |
-
0.
|
| 3312 |
-
0.
|
| 3313 |
-
0.
|
| 3314 |
-
0.
|
| 3315 |
-
0.
|
| 3316 |
-
0.
|
| 3317 |
-
0.
|
| 3318 |
-
0.
|
| 3319 |
-
0.
|
| 3320 |
-
0.
|
| 3321 |
-
0.
|
| 3322 |
-
0.
|
| 3323 |
-
0.
|
| 3324 |
-
0.
|
| 3325 |
-
0.
|
| 3326 |
-
0.
|
| 3327 |
-
0.
|
| 3328 |
-
0.
|
| 3329 |
-
0.
|
| 3330 |
-
0.
|
| 3331 |
-
0.
|
| 3332 |
-
0.
|
| 3333 |
-
0.
|
| 3334 |
-
0.
|
| 3335 |
-
0.
|
| 3336 |
-
0.
|
| 3337 |
-
0.
|
| 3338 |
-
0.
|
| 3339 |
-
0.
|
| 3340 |
-
0.
|
| 3341 |
-
0.
|
| 3342 |
-
0.
|
| 3343 |
-
0.
|
| 3344 |
-
0.
|
| 3345 |
-
0.
|
| 3346 |
-
0.
|
| 3347 |
-
0.
|
| 3348 |
-
0.
|
| 3349 |
-
0.
|
| 3350 |
-
0.
|
| 3351 |
-
0.
|
| 3352 |
-
0.
|
| 3353 |
-
0.
|
| 3354 |
-
0.
|
| 3355 |
-
0.
|
| 3356 |
-
0.
|
| 3357 |
-
0.
|
| 3358 |
-
0.
|
| 3359 |
-
0.
|
| 3360 |
-
0.
|
| 3361 |
-
0.
|
| 3362 |
-
0.
|
| 3363 |
-
0.
|
| 3364 |
-
0.
|
| 3365 |
-
0.
|
| 3366 |
-
0.
|
| 3367 |
-
0.
|
| 3368 |
-
0.
|
| 3369 |
-
0.
|
| 3370 |
-
0.
|
| 3371 |
-
0.
|
| 3372 |
-
0.
|
| 3373 |
-
0.
|
| 3374 |
-
0.
|
| 3375 |
-
0.
|
| 3376 |
-
0.
|
| 3377 |
-
0.
|
| 3378 |
-
0.
|
| 3379 |
-
0.
|
| 3380 |
-
0.
|
| 3381 |
-
0.
|
| 3382 |
-
0.
|
| 3383 |
-
0.
|
| 3384 |
-
0.
|
| 3385 |
-
0.
|
| 3386 |
-
0.
|
| 3387 |
-
0.
|
| 3388 |
-
0.
|
| 3389 |
-
0.
|
| 3390 |
-
0.
|
| 3391 |
-
0.
|
| 3392 |
-
0.
|
| 3393 |
-
0.
|
| 3394 |
-
0.
|
| 3395 |
-
0.
|
| 3396 |
-
0.
|
| 3397 |
-
0.
|
| 3398 |
-
0.
|
| 3399 |
-
0.
|
| 3400 |
-
0.
|
| 3401 |
-
0.
|
| 3402 |
-
0.
|
| 3403 |
-
0.
|
| 3404 |
-
0.
|
| 3405 |
-
0.
|
| 3406 |
-
0.
|
| 3407 |
-
0.
|
| 3408 |
-
0.
|
| 3409 |
-
0.
|
| 3410 |
-
0.
|
| 3411 |
-
0.
|
| 3412 |
-
0.
|
| 3413 |
-
0.
|
| 3414 |
-
0.
|
| 3415 |
-
0.
|
| 3416 |
-
0.
|
| 3417 |
-
0.
|
| 3418 |
-
0.
|
| 3419 |
-
0.
|
| 3420 |
-
0.
|
| 3421 |
-
0.
|
| 3422 |
-
0.
|
| 3423 |
-
0.
|
| 3424 |
-
0.
|
| 3425 |
-
0.
|
| 3426 |
-
0.
|
| 3427 |
-
0.
|
| 3428 |
-
0.
|
| 3429 |
-
0.
|
| 3430 |
-
0.
|
| 3431 |
-
0.
|
| 3432 |
-
0.
|
| 3433 |
-
0.
|
| 3434 |
-
0.
|
| 3435 |
-
0.
|
| 3436 |
-
0.
|
| 3437 |
-
0.
|
| 3438 |
-
0.
|
| 3439 |
-
0.
|
| 3440 |
-
0.
|
| 3441 |
-
0.
|
| 3442 |
-
0.
|
| 3443 |
-
0.
|
| 3444 |
-
0.
|
| 3445 |
-
0.
|
| 3446 |
-
0.
|
| 3447 |
-
0.
|
| 3448 |
-
0.
|
| 3449 |
-
0.
|
| 3450 |
-
0.
|
| 3451 |
-
0.
|
| 3452 |
-
0.
|
| 3453 |
-
0.
|
| 3454 |
-
0.
|
| 3455 |
-
0.
|
| 3456 |
-
0.
|
| 3457 |
-
0.
|
| 3458 |
-
0.
|
| 3459 |
-
0.
|
| 3460 |
-
0.
|
| 3461 |
-
0.
|
| 3462 |
-
0.
|
| 3463 |
-
0.
|
| 3464 |
-
0.
|
| 3465 |
-
0.
|
| 3466 |
-
0.
|
| 3467 |
-
0.
|
| 3468 |
-
0.
|
| 3469 |
-
0.
|
| 3470 |
-
0.
|
| 3471 |
-
0.
|
| 3472 |
-
0.
|
| 3473 |
-
0.
|
| 3474 |
-
0.
|
| 3475 |
-
0.
|
| 3476 |
-
0.
|
| 3477 |
-
0.
|
| 3478 |
-
0.
|
| 3479 |
-
0.
|
| 3480 |
-
0.
|
| 3481 |
-
0.
|
| 3482 |
-
0.
|
| 3483 |
-
0.
|
| 3484 |
-
0.
|
| 3485 |
-
0.
|
| 3486 |
-
0.
|
| 3487 |
-
0.
|
| 3488 |
-
0.
|
| 3489 |
-
0.
|
| 3490 |
-
0.
|
| 3491 |
-
0.
|
| 3492 |
-
0.
|
| 3493 |
-
0.
|
| 3494 |
-
0.
|
| 3495 |
-
0.
|
| 3496 |
-
0.
|
| 3497 |
-
0.
|
| 3498 |
-
0.
|
| 3499 |
-
0.
|
| 3500 |
-
0.
|
| 3501 |
-
0.
|
| 3502 |
-
0.
|
| 3503 |
-
0.
|
| 3504 |
-
0.
|
| 3505 |
-
0.
|
| 3506 |
-
0.
|
| 3507 |
-
0.
|
| 3508 |
-
0.
|
| 3509 |
-
0.
|
| 3510 |
-
0.
|
| 3511 |
-
0.
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{
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MACE-SPICE2_int/dihedral_scan/result.json
DELETED
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The diff for this file is too large to render.
See raw diff
|
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MACE-SPICE2_int/folding_stability/result.json
DELETED
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@@ -1,154 +0,0 @@
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MACE-SPICE2_int/noncovalent_interactions/result.json
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MACE-SPICE2_int/reactivity/result.json
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MACE-SPICE2_int/reference_geometry_stability/result.json
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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
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@@ -1,184 +0,0 @@
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