diff --git "a/MACE-OFF_ext/conformer_selection/result.json" "b/MACE-OFF_ext/conformer_selection/result.json" --- "a/MACE-OFF_ext/conformer_selection/result.json" +++ "b/MACE-OFF_ext/conformer_selection/result.json" @@ -1,346 +1,21814 @@ { - "score": 0.2048246523648094, + "failed": false, + "score": 0.9009114981968529, "molecules": [ { - "molecule_name": "ado", - "mae": 1.102362158492906, - "rmse": 1.3911315136345355, - "spearman_correlation": 0.9969681896265379, - "spearman_p_value": 5.20818228140438e-56, - "predicted_energy_profile": [ - 0.0, - 108.81696093195293, - 142.37185989482748, - 92.60251311096657, - 70.71300855263497, - 98.7730113095086, - 88.14353996019531, - 106.15959309462461, - 135.79600050076078, - 86.20681424824417, - 101.07005808414833, - 134.53487678135073, - 130.12094376341557, - 105.21375030506707, - 136.87696368882655, - 118.68075002305297, - 105.43895096924744, - 89.44970381244144, - 110.12312478419905, - 99.17837250503325, - 142.14665923064712, - 77.01862714968523, - 74.63150010937335, - 117.50970656931507, - 122.68932184546348, - 105.07862990655885, - 89.49474394527752, - 90.03522553931039, - 119.67163294544658, - 134.76007744553112, - 80.80199830791538, - 112.0598504961502, - 91.16122886021222, - 110.48344584688763, - 114.53705780213423, - 123.004602775316, - 96.47596453486887, - 113.27593408272418, - 74.85670077355371, - 90.39554660199897, - 119.67163294544658, - 0.9008026567214646, - 105.70919176626387, - 103.41214499162415, - 114.53705780213423, - 67.74035978545415, - 129.35526150520232, - 87.24273730347385, - 95.53012174531132, - 95.39500134680311, - 85.08081092734234 - ], - "reference_energy_profile": [ - 0.0, - 106.46461603289936, - 140.4111512346426, - 92.52304503961932, - 68.7948758789571, - 99.05663727328647, - 89.9771724169841, - 106.5055477512069, - 134.8534211277729, - 85.65750317275524, - 99.91190551617183, - 131.71311302587856, - 129.28370618913323, - 104.39223376009613, - 132.13449858117383, - 117.49247393058613, - 103.34580292715691, - 91.23833841795567, - 109.82978722767439, - 99.68718723591883, - 140.32376168167684, - 77.30761966831051, - 73.40383925894275, - 117.72252956999, - 123.50270326214377, - 104.75092822918668, - 89.77109089971054, - 88.35584130510688, - 120.35131807357538, - 133.1929423197871, - 81.13611841213424, - 110.34165905113332, - 92.26122347917408, - 111.40250290033873, - 115.26168078102637, - 123.96480465994682, - 97.74225291586481, - 112.47178525594063, - 73.31751268776134, - 88.40198569314089, - 119.24015894869808, - 0.934997740900144, - 105.3117884102976, - 101.5377512773266, - 115.97633196960669, - 68.1890560942702, - 128.66063284140546, - 85.59186065359972, - 95.12171357218176, - 94.23820506012999, - 85.99064745893702 - ] - }, - { - "molecule_name": "bpn", - "mae": 1.9258420330695596, - "rmse": 2.443649425249419, - "spearman_correlation": 0.995995028435449, - "spearman_p_value": 4.719472704588858e-53, - "predicted_energy_profile": [ - 0.0, - 95.30492108113096, - 105.57407136775566, - 104.58318844536204, - 111.60944916778946, - 98.45773037965608, - 124.04052583054569, - 98.63789091100038, - 101.34029888116477, - 127.5536561917594, - 103.86254631998487, - 109.08720172896938, - 96.83628559755745, - 115.9333019200525, - 89.62986434378573, - 141.6962579022864, - 99.71885409906614, - 103.59230552296843, - 138.36328807241696, - 132.14774974103887, - 111.60944916778946, - 149.35308048441885, - 121.96867972008631, - 114.40193740362601, - 176.37716018606278, - 82.87384441837474, - 96.7462053318853, - 83.23416548106333, - 91.43146965722866, - 118.09522829618402, - 118.72579015588904, - 107.82607800955932, - 115.84322165438036, - 124.49092715890642, - 126.2024522066772, - 135.93112089926902, - 156.19918067550196, - 126.2024522066772, - 130.52630495894022, - 88.27866035870353, - 80.53175751089894, - 107.82607800955932, - 156.19918067550196, - 67.4701189884377, - 114.67217820064245, - 128.7246996454973, - 161.15359528747004, - 118.90595068723333, - 146.83083304559875, - 103.86254631998487, - 151.7852476575668 - ], - "reference_energy_profile": [ - 0.0, - 93.14587044424843, - 104.15280433383305, - 104.13874137680978, - 111.08079731080215, - 98.3485691716196, - 124.175025672419, - 101.30695595254656, - 102.96430958795827, - 124.85360842233058, - 103.98413384892046, - 104.86227769777179, - 97.31322280794848, - 115.0363204148598, - 87.33041787683032, - 137.45777993125375, - 100.31250357651152, - 102.20935454720166, - 137.07677951070946, - 132.1537571074441, - 107.99115152738523, - 145.52750749408733, - 120.34301465470344, - 111.9230883277487, - 172.2160470893141, - 80.89201786241028, - 90.41162458399776, - 81.38808673550375, - 92.53682275081519, - 117.58897198049817, - 114.96648924518377, - 104.54962836322375, - 114.74700347869657, - 122.8758689936949, - 123.179633390042, - 134.83044164453167, - 152.1861698727589, - 125.05820256960578, - 134.41587198642083, - 87.67362765723374, - 79.9645267422311, - 108.41311361652333, - 157.00757453159895, - 66.82738172379322, - 117.62464153103065, - 127.51195171126164, - 155.85945726349019, - 117.21818433224689, - 147.50283538724761, - 101.94018304196652, - 148.23783345520496 - ] - }, - { - "molecule_name": "efa", - "mae": 2.2452091836650605, - "rmse": 2.9948017371225997, - "spearman_correlation": 0.9930993916431233, - "spearman_p_value": 2.8100576927292506e-47, - "predicted_energy_profile": [ - 0.0, - 71.61381120935644, - 100.70973702145974, - 114.5820979349703, - 142.68714082468, - 102.78158313191912, - 92.87275390798301, - 75.12694157057015, - 102.24110153788624, - 130.4362246932681, - 90.26042620349075, - 68.64116244217561, - 93.14299470499944, - 84.1349681377848, - 68.19076111381487, - 132.32791027238315, - 91.7017104542451, - 63.68674783020755, - 128.09413778579227, - 64.49747022125688, - 91.16122886021222, - 87.46793796765422, - 126.65285353503793, - 90.44058673483505, - 112.51025182451093, - 99.71885409906614, - 124.67108769025072, - 105.48399110208351, - 104.85342924237848, - 96.38588426919672, - 116.47378351408538, - 113.32097421556026, - 149.53324101576314, - 129.98582336490736, - 102.24110153788624, - 0.09008026567214647, - 89.44970381244144, - 92.24219204827799, - 77.7392692750624, - 88.9993024840807, - 108.27647933792005, - 88.27866035870353, - 112.33009129316665, - 111.78960969913376, - 83.59448654375193, - 130.16598389625165, - 121.42819812605343, - 83.86472734076835, - 138.45336833808912, - 109.3574425259858, - 86.8373761079492 - ], - "reference_energy_profile": [ - 0.0, - 72.44063283479773, - 99.40817480825353, - 111.44058585597668, - 138.98213408642914, - 100.18983542197384, - 89.29964781797025, - 75.8204665108351, - 102.83108907204587, - 128.92354441224597, - 87.13977696315851, - 66.63454570283648, - 91.12788482219912, - 79.46612159756478, - 68.03225305839442, - 128.01780996203888, - 90.15746444882825, - 64.08662255085073, - 130.80645861523226, - 64.02054308482911, - 91.44221605162602, - 79.58472591324244, - 116.83048335462809, - 92.28110594116151, - 107.98125236679334, - 99.92890333617106, - 122.37534550623968, - 104.23484667646699, - 99.96247809042688, - 96.63334173837211, - 110.41269671998452, - 112.58091931045055, - 149.45855089998804, - 127.67470072978176, - 98.97048609075136, - 0.41979993996210396, - 87.70236266718712, - 92.66495438676793, - 74.71535722026601, - 88.33857509063091, - 105.3593120907899, - 86.28875216562301, - 109.25852791324724, - 108.53662072797306, - 81.04079462320078, - 127.79123132745735, - 120.20771509117913, - 81.47011511481833, - 137.9851029951824, - 106.41197862860281, - 86.91353395977058 - ] + "molecule_name": "astex_1g9v", + "mae": 0.48509148386547174, + "rmse": 0.5277664569890166, + "spearman_correlation": 0.9019083851355777, + "spearman_p_value": 0.00035929045438835643, + "predicted_energy_profile": [ + 0.1351203985082197, + 2.6123277044922477, + 2.747448103000467, + 0.0, + 0.18016053134429294, + 2.522247438820101, + 2.522247438820101, + 2.522247438820101, + -0.045040132836073235, + 2.3871270403118814 + ], + "reference_energy_profile": [ + 0.5399598836665973, + 3.194875326822512, + 3.3829844801221043, + 0.0, + 0.7041641387622803, + 2.8535466520115733, + 2.9654429559595883, + 3.26240381016396, + 0.4040988002670929, + 3.127324752160348 + ], + "failed": false + }, + { + "molecule_name": "astex_1gkc", + "mae": 0.8998005962951167, + "rmse": 1.1732147441130614, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 5.539936338837007, + 3.7833711582301515, + 7.65682258213245, + 4.233772486590884, + 7.701862714968523, + 7.206421253771717, + 0.0, + 2.7924882358365406, + 8.512585106017841, + 5.900257401525593 + ], + "reference_energy_profile": [ + 6.740903414785862, + 4.902745337923989, + 9.817393318284303, + 4.352287881425582, + 9.707621006993577, + 6.973518393235281, + 0.0, + 2.538526998832822, + 8.02261630538851, + 7.316244787652977 + ], + "failed": false + }, + { + "molecule_name": "astex_1gm8", + "mae": 4.068671130153058, + "rmse": 4.29200853088356, + "spearman_correlation": 0.9848069807617047, + "spearman_p_value": 2.2888344854823721e-07, + "predicted_energy_profile": [ + 3.6032106268858586, + 0.0, + 2.9726487671808335, + 3.513130361213712, + 3.242889564197273, + 3.6032106268858586, + 3.3329698298694193, + 3.7833711582301515, + 3.1528092985251264, + 3.4230500955415657 + ], + "reference_energy_profile": [ + 8.248836825485341, + 0.0, + 7.159168895450421, + 8.12527003372088, + 7.711307583958842, + 8.164126182091422, + 8.024823914514855, + 8.560186727787368, + 7.532624218030833, + 7.787657249020413 + ], + "failed": false + }, + { + "molecule_name": "astex_1hnn", + "mae": 0.3104981097487767, + "rmse": 0.48321591799806024, + "spearman_correlation": 0.8024095954818835, + "spearman_p_value": 0.01654072280067719, + "predicted_energy_profile": [ + 2.747448103000467, + 2.882568501508687, + 0.3603210626885859, + 0.3152809298525126, + 0.1351203985082197, + 0.045040132836073235, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 1.4850373945664614, + 2.577165003749542, + 0.156546410638839, + 0.12073529581539333, + 0.390415734029375, + 0.208046950167045, + 0.09954823285806924, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1hp0", + "mae": 0.4418045743437592, + "rmse": 0.5186956616323725, + "spearman_correlation": 0.9179373709568976, + "spearman_p_value": 0.00017953021778898448, + "predicted_energy_profile": [ + 3.693290892558005, + 1.3962441179182703, + 0.0, + 1.3962441179182703, + 0.3603210626885859, + 3.287929697033346, + 1.5764046492625632, + 1.6664849149347096, + 1.4412842507543435, + 1.351203985082197 + ], + "reference_energy_profile": [ + 2.872139296378009, + 1.0975422660121694, + 0.0, + 0.7954005493083969, + 0.331208840245381, + 2.446506376611069, + 1.014943243470043, + 1.214677520445548, + 1.0927759851329029, + 0.8861678671091795 + ], + "failed": false + }, + { + "molecule_name": "astex_1hq2", + "mae": 0.0627099571100336, + "rmse": 0.08246457147737234, + "spearman_correlation": 0.9066928292470474, + "spearman_p_value": 0.00029591155505941227, + "predicted_energy_profile": [ + 0.22520066418036616, + 1.3061638522461239, + 0.1351203985082197, + 0.3603210626885859, + 0.18016053134429294, + 0.4053611955246591, + 0.1351203985082197, + 0.1351203985082197, + 0.1351203985082197, + 0.0 + ], + "reference_energy_profile": [ + 0.3376720573869534, + 1.130108545650728, + 0.16660486918408424, + 0.4081404288299382, + 0.17574475740548223, + 0.5151963889366016, + 0.21275677724042907, + 0.1501031627994962, + 0.18751932261511683, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1hvy", + "mae": 1.3597465288103168, + "rmse": 1.5729784745992323, + "spearman_correlation": 0.960490759014502, + "spearman_p_value": 1.016323588299959e-05, + "predicted_energy_profile": [ + 8.107223910493182, + 0.0, + 8.37746470750962, + 11.4401937403626, + 8.107223910493182, + 10.719551614985429, + 10.359230552296843, + 12.160835865739774, + 5.85521726868952, + 11.71043453737904 + ], + "reference_energy_profile": [ + 9.924644403159618, + 0.0, + 8.668852797010913, + 13.200825238367543, + 9.965407203882933, + 12.199374015908688, + 11.09720318345353, + 13.398703119019046, + 3.018549838801846, + 13.287946736672893 + ], + "failed": false + }, + { + "molecule_name": "astex_1hwi", + "mae": 0.539124990038981, + "rmse": 0.64018427048158, + "spearman_correlation": 0.8982196964349441, + "spearman_p_value": 0.002438796796382354, + "predicted_energy_profile": [ + 4.233772486590884, + 1.171043453737904, + 3.513130361213712, + 1.351203985082197, + 0.0, + 0.0, + 0.8107223910493182, + 1.7115250477707828 + ], + "reference_energy_profile": [ + 4.85331731964834, + 0.849441975238733, + 4.1134174288017675, + 0.806637428002432, + 0.3828570874175057, + 0.0, + 1.3536398267606273, + 3.0127505087293684 + ], + "failed": false + }, + { + "molecule_name": "astex_1ia1", + "mae": 0.5106006178143747, + "rmse": 0.5968164441026319, + "spearman_correlation": 0.8328305948416885, + "spearman_p_value": 0.002777889272300594, + "predicted_energy_profile": [ + 0.0, + 1.4412842507543435, + 1.351203985082197, + -0.22520066418036616, + -0.18016053134429294, + -0.3152809298525126, + 0.9908829223936111, + 1.351203985082197, + 1.8916855791150757, + 1.3962441179182703 + ], + "reference_energy_profile": [ + 0.0, + 0.8179251989349723, + 0.8039513719268143, + 0.06374446512199938, + 0.2099074606085196, + 0.04732897086068988, + 0.758241452043876, + 0.707927270559594, + 0.8445783344795927, + 0.42549805622547865 + ], + "failed": false + }, + { + "molecule_name": "astex_1ig3", + "mae": 0.47252846355724215, + "rmse": 0.5747634055836672, + "spearman_correlation": 0.6808542089216724, + "spearman_p_value": 0.03021117068836833, + "predicted_energy_profile": [ + 0.585521726868952, + -0.4053611955246591, + 0.1351203985082197, + -0.5404815940328788, + 0.49544146119680554, + 0.0, + -0.8557625238853914, + -0.5404815940328788, + 0.5404815940328788, + -0.2702407970164394 + ], + "reference_energy_profile": [ + 0.561347778653726, + 0.19820047833491117, + 0.6215074288193136, + 0.06058470124844462, + 0.39519275538623333, + 0.0, + 0.14463566150516272, + 0.28003523871302605, + 0.9063068762188777, + 0.4528658847557381 + ], + "failed": false + }, + { + "molecule_name": "astex_1j3j", + "mae": 0.15065583778239333, + "rmse": 0.18888427720848058, + "spearman_correlation": 0.2205747008457648, + "spearman_p_value": 0.5402910016572964, + "predicted_energy_profile": [ + -0.045040132836073235, + 0.045040132836073235, + -0.045040132836073235, + -0.045040132836073235, + 0.3152809298525126, + -0.045040132836073235, + 0.0, + 0.3152809298525126, + -0.09008026567214647, + -0.045040132836073235 + ], + "reference_energy_profile": [ + 0.2049463646253571, + 0.09166738099884242, + 0.08280918991658837, + 0.31003107025753707, + 0.2530593646224588, + 0.28091553109698, + 0.0, + 0.2308276790427044, + 0.04325315135065466, + 0.07602007652167231 + ], + "failed": false + }, + { + "molecule_name": "astex_1jd0", + "mae": 0.07729110370226595, + "rmse": 0.10697056206550118, + "spearman_correlation": 0.7285634743128077, + "spearman_p_value": 0.01685457469038604, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.09008026567214647, + 0.4504013283607323, + 0.2702407970164394, + 0.18016053134429294, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.04897699714638293, + 0.12261976895388216, + 0.09209139528684318, + 0.0, + 0.11193813639692962, + 0.07510568702127784, + 0.19986745133064687, + 0.10557635989971459, + 0.08634167653508484, + 0.07109527906868607 + ], + "failed": false + }, + { + "molecule_name": "astex_1jje", + "mae": 0.27089695583663187, + "rmse": 0.34027393551512036, + "spearman_correlation": 0.9179373709568976, + "spearman_p_value": 0.00017953021778898448, + "predicted_energy_profile": [ + 1.5764046492625632, + 2.161926376131515, + 0.585521726868952, + -0.045040132836073235, + 0.49544146119680554, + 0.765682258213245, + 0.0, + 0.765682258213245, + 0.22520066418036616, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 1.7918742444599047, + 2.8705608014715835, + 1.010500761331059, + 0.14921633747871965, + 0.9007996045984328, + 0.9531192820286378, + 0.0, + 0.8667001662543043, + 0.17633864982053638, + 0.7382358732866123 + ], + "failed": false + }, + { + "molecule_name": "astex_1jla", + "mae": 0.2711345476240387, + "rmse": 0.37229085619046953, + "spearman_correlation": 0.8997002046464955, + "spearman_p_value": 0.00039167359562948404, + "predicted_energy_profile": [ + 3.5581704940497856, + 0.49544146119680554, + 0.3152809298525126, + 0.0, + 0.49544146119680554, + 0.1351203985082197, + 3.3329698298694193, + 0.3603210626885859, + 0.4504013283607323, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 2.741111302282661, + 0.26300936669576913, + 0.5016232114285231, + 0.0, + 0.9783624312840402, + 0.07539866620209068, + 2.7391016121255234, + 0.24069215299095958, + 0.37103879114147276, + 0.085191122838296 + ], + "failed": false + }, + { + "molecule_name": "astex_1k3u", + "mae": 0.7259265988332309, + "rmse": 1.0438356778170665, + "spearman_correlation": 0.9030303030303028, + "spearman_p_value": 0.0003436121977632824, + "predicted_energy_profile": [ + 0.49544146119680554, + 0.3152809298525126, + 1.4412842507543435, + 0.0, + 1.4863243835904167, + 1.5764046492625632, + 3.3329698298694193, + 0.4504013283607323, + 0.9458427895575379, + 1.8916855791150757 + ], + "reference_energy_profile": [ + 1.2323287947801873, + 0.6634112118044868, + 3.424197377753444, + 0.0, + 1.3403820958919823, + 3.8852504841051996, + 3.5232216784497723, + 1.1193635346135125, + 1.185567093663849, + 2.5292943434324116 + ], + "failed": false + }, + { + "molecule_name": "astex_1ke5", + "mae": 0.4997764732304007, + "rmse": 0.5649205161969978, + "spearman_correlation": 0.5708992257184501, + "spearman_p_value": 0.08476780663109061, + "predicted_energy_profile": [ + 0.0, + 0.3603210626885859, + 0.3603210626885859, + 0.3603210626885859, + 0.0, + 0.4504013283607323, + 0.3603210626885859, + 0.09008026567214647, + 0.3603210626885859, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.0, + 0.665414956281893, + 0.6687563809100538, + 0.8403225796064362, + 0.4946316904388368, + 1.2899588382570073, + 0.6615032530389726, + 0.9306548205204308, + 1.0199728605803102, + 0.9487967914901674 + ], + "failed": false + }, + { + "molecule_name": "astex_1kzk", + "mae": 1.7921094485437465, + "rmse": 2.0516225009889504, + "spearman_correlation": 0.9151515151515152, + "spearman_p_value": 0.00020447240614883226, + "predicted_energy_profile": [ + -1.53136451642649, + 0.3603210626885859, + 2.161926376131515, + 4.233772486590884, + 0.0, + 3.873451423902298, + 4.32385275226303, + 1.9817658447872222, + 5.85521726868952, + 5.1345751433123485 + ], + "reference_energy_profile": [ + 1.3308465892914683, + 2.6344339868519455, + 3.674413437722251, + 6.734096840256825, + 0.0, + 5.333469380857423, + 5.515895769931376, + 3.6799831395037472, + 6.656044093193486, + 8.755429089767858 + ], + "failed": false + }, + { + "molecule_name": "astex_1l2s", + "mae": 0.5087345307694968, + "rmse": 0.598666746160273, + "spearman_correlation": 0.9268464986450384, + "spearman_p_value": 0.00011462381377005479, + "predicted_energy_profile": [ + 3.06272903285298, + 0.2702407970164394, + -0.09008026567214647, + 0.0, + 0.09008026567214647, + 3.6032106268858586, + -0.09008026567214647, + 3.06272903285298, + 0.5404815940328788, + 2.4321671731479544 + ], + "reference_energy_profile": [ + 4.0748472569976, + 0.6890423109289259, + 0.20993099664337933, + 0.0, + 0.24813747080042958, + 4.416559033328667, + 0.27115470450371504, + 3.983875382691622, + 0.9897624743171036, + 3.08551366860047 + ], + "failed": false + }, + { + "molecule_name": "astex_1l7f", + "mae": 0.7539983633327187, + "rmse": 1.029891195072062, + "spearman_correlation": 0.9940297973880048, + "spearman_p_value": 5.296153515645125e-07, + "predicted_energy_profile": [ + 0.0, + 8.197304176165328, + 18.196213665773588, + 3.648250759721932, + 0.3152809298525126, + 0.3152809298525126, + 0.045040132836073235, + 6.891140323919204 + ], + "reference_energy_profile": [ + 0.0, + 6.412134814541787, + 16.758529192535207, + 2.2228770044166595, + 0.23079480684828013, + 0.2690624736715108, + 0.22123250679578632, + 5.814277960569598 + ], + "failed": false + }, + { + "molecule_name": "astex_1lpz", + "mae": 0.2840834936135257, + "rmse": 0.3952468808450895, + "spearman_correlation": 0.7999999999999999, + "spearman_p_value": 0.2000000000000001, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.18016053134429294, + 0.0, + 1.171043453737904 + ], + "reference_energy_profile": [ + 0.08828392950817943, + 0.14335981174372137, + 0.0, + 0.5237078634090722 + ], + "failed": false + }, + { + "molecule_name": "astex_1lrh", + "mae": 0.044382550155008915, + "rmse": 0.061611227056912875, + "spearman_correlation": 0.2825218471274538, + "spearman_p_value": 0.4289951345159494, + "predicted_energy_profile": [ + 0.0, + 0.045040132836073235, + 0.045040132836073235, + -0.045040132836073235, + 0.0, + 0.045040132836073235, + 0.0, + -0.045040132836073235, + -0.045040132836073235, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.01641182939056307, + 0.08894882095046341, + 0.03051007038448006, + 0.10540081543149427, + 0.0, + 0.08036505553172901, + 0.08208238892257214, + 0.004220251576043665, + 0.0049917688593268394, + 0.046874508436303586 + ], + "failed": false + }, + { + "molecule_name": "astex_1m2z", + "mae": 0.4379270968044362, + "rmse": 0.6504057074211173, + "spearman_correlation": 0.9075630385563791, + "spearman_p_value": 0.0002853342567491928, + "predicted_energy_profile": [ + 0.0, + 1.6214447820986364, + 1.0809631880657575, + 1.6214447820986364, + 0.09008026567214647, + 0.0, + 1.171043453737904, + 0.2702407970164394, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.02139507292304188, + 0.5115484221605584, + 0.12228078825864941, + 0.5833330329041928, + 0.04805167159065604, + 0.0, + 0.18005946790799499, + 0.17218489910010248, + 0.07672515977174044, + 0.04668851708993316 + ], + "failed": false + }, + { + "molecule_name": "astex_1meh", + "mae": 0.5027516555741743, + "rmse": 0.6634577636836039, + "spearman_correlation": 0.9151515151515152, + "spearman_p_value": 0.00020447240614883226, + "predicted_energy_profile": [ + 1.53136451642649, + 3.5581704940497856, + 0.0, + 1.8916855791150757, + 1.0809631880657575, + 1.2611237194100504, + 0.8557625238853914, + 1.3061638522461239, + 1.4412842507543435, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 1.6824219354894012, + 5.064746454474516, + 0.0, + 2.6116589818848297, + 1.3811401622369885, + 1.8869253786979243, + 0.9806066285818815, + 2.1267269677482545, + 2.0725351736182347, + 0.6877545909956098 + ], + "failed": false + }, + { + "molecule_name": "astex_1mmv", + "mae": 0.9683819471274567, + "rmse": 1.7422740180208391, + "spearman_correlation": 0.4545454545454545, + "spearman_p_value": 0.18690481034933196, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.045040132836073235, + 0.2702407970164394, + 5.494896206000934, + 1.351203985082197, + -0.22520066418036616, + 0.0, + 1.2160835865739772, + 2.297046774639735, + 1.3061638522461239 + ], + "reference_energy_profile": [ + 1.0201122530270368, + 0.45547434873878956, + 0.9015148355392739, + 0.2520702959736809, + 0.7308740614680573, + 0.07374821661505848, + 0.0, + 0.9845604163710959, + 1.3171093401615508, + 0.6073288791812956 + ], + "failed": false + }, + { + "molecule_name": "astex_1n1m", + "mae": 0.42851828506405587, + "rmse": 0.45889756450927044, + "spearman_correlation": 0.8545454545454544, + "spearman_p_value": 0.0016368033159867156, + "predicted_energy_profile": [ + -0.18016053134429294, + -0.11260033209018308, + 2.815008302254577, + 2.2520066418036615, + 0.3603210626885859, + 0.33780099627054927, + -0.022520066418036618, + 0.1351203985082197, + 0.0, + -0.292760863434476 + ], + "reference_energy_profile": [ + 0.37194672017358243, + 0.3801834339974448, + 2.275424355349969, + 1.9237765080761164, + 0.8185530185000971, + 0.7362814404186793, + 0.6089732609107159, + 0.5571303828037344, + 0.0, + 0.1695011773845181 + ], + "failed": false + }, + { + "molecule_name": "astex_1n2j", + "mae": 0.18641692488241948, + "rmse": 0.3066810103779068, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.0, + 0.6080417932869886, + 0.045040132836073235, + 0.5630016604509154, + 0.0, + 4.278812619426957, + 1.1485233873198675, + 0.11260033209018308, + 0.20268059776232955, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.03148046234855428, + 0.7076684015337378, + 0.05009832518408075, + 0.6702389498823322, + 0.0, + 4.787009045598097, + 1.9364671505754814, + 0.1724315211758949, + 0.3479911594768055, + 0.2996452875668183 + ], + "failed": false + }, + { + "molecule_name": "astex_1n2v", + "mae": 0.1616452209213031, + "rmse": 0.23702160466615185, + "spearman_correlation": 0.8616404368553291, + "spearman_p_value": 0.0013521446660422316, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.1351203985082197, + 0.3603210626885859, + 0.4053611955246591, + 0.3152809298525126, + 0.4053611955246591, + 0.3152809298525126, + 0.4053611955246591, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.0, + 0.17844504484673962, + 0.16168509132694453, + 0.44088879774790257, + 0.5399058507755399, + 0.7962615193682723, + 0.8800837335293181, + 0.5046938613522798, + 0.6140170621802099, + 0.06432784674689174 + ], + "failed": false + }, + { + "molecule_name": "astex_1n46", + "mae": 0.7565742804274953, + "rmse": 0.8804859802700687, + "spearman_correlation": 0.2439069733276417, + "spearman_p_value": 0.4970775764810612, + "predicted_energy_profile": [ + -0.6305618597050252, + 0.2702407970164394, + 0.4504013283607323, + 0.0, + 0.2702407970164394, + -0.3603210626885859, + 0.5404815940328788, + 0.4504013283607323, + -0.5404815940328788, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.9952288531931117, + 1.1149811861105263, + 0.8535287951817736, + 0.0, + 0.8683885087957606, + 0.9786377504933625, + 1.0155109714251012, + 0.9230968127958477, + 0.3474072242388502, + 1.2796850930899382 + ], + "failed": false + }, + { + "molecule_name": "astex_1nav", + "mae": 0.3896820389720107, + "rmse": 0.4638470349481614, + "spearman_correlation": 0.9422535927041001, + "spearman_p_value": 4.535869822711169e-05, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.8107223910493182, + 0.0, + 0.18016053134429294, + 1.0809631880657575, + 0.0, + 0.4504013283607323, + 1.2611237194100504, + -0.3603210626885859, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 1.0374839326832443, + 1.263334943447262, + 0.0, + 1.008206583559513, + 1.443118317052722, + 0.1934885459486395, + 0.4548097038641572, + 1.724307607859373, + 0.0996771629434079, + 1.0863266102969646 + ], + "failed": false + }, + { + "molecule_name": "astex_1of1", + "mae": 0.2352789680232769, + "rmse": 0.3986640210858133, + "spearman_correlation": 0.9848069807617047, + "spearman_p_value": 2.2888344854823721e-07, + "predicted_energy_profile": [ + 1.3962441179182703, + 1.3061638522461239, + 0.0, + 1.3962441179182703, + 6.12545806570596, + 5.630016604509154, + 5.7200968701813, + 4.954414611968056, + 5.1796152761484215, + 5.584976471673081 + ], + "reference_energy_profile": [ + 1.3235647265100852, + 1.2153801314998418, + 0.0, + 1.2612614342942834, + 7.053225042647682, + 6.413559020846151, + 5.707592791528441, + 4.982459870749153, + 5.196314347092994, + 5.2991903888760135 + ], + "failed": false + }, + { + "molecule_name": "astex_1of6", + "mae": 0.1396021291649654, + "rmse": 0.1689241481997087, + "spearman_correlation": 0.9660917830792959, + "spearman_p_value": 5.551570051025844e-06, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.1351203985082197, + 0.2702407970164394, + 0.045040132836073235, + 0.0, + 0.1351203985082197, + 0.18016053134429294, + 0.1351203985082197, + 0.1351203985082197, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.5702698758686893, + 0.25357369880657643, + 0.4852917992393486, + 0.022683707589749247, + 0.0, + 0.31208941660588607, + 0.38500427739927545, + 0.1533174670767039, + 0.2509827768080868, + 0.5845803366973996 + ], + "failed": false + }, + { + "molecule_name": "astex_1opk", + "mae": 0.3416655003219019, + "rmse": 0.39490754183251564, + "spearman_correlation": 0.4238426354705006, + "spearman_p_value": 0.22221634898469955, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.3603210626885859, + 0.4504013283607323, + 0.2702407970164394, + 0.3603210626885859, + 0.0, + 0.3603210626885859, + 0.09008026567214647, + 0.4504013283607323, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.6490278013516217, + 0.4655708789359778, + 0.9783827054779977, + 0.6249955187086016, + 0.8446393911726773, + 0.0, + 0.5345448860898614, + 0.7986061244737357, + 0.7795060365460813, + 0.6239501619711518 + ], + "failed": false + }, + { + "molecule_name": "astex_1oq5", + "mae": 2.9793594722373964, + "rmse": 3.3569308804975884, + "spearman_correlation": 0.5476190476190477, + "spearman_p_value": 0.16002564253889653, + "predicted_energy_profile": [ + 6.846100191083131, + 0.0, + 6.7560199254109845, + 7.296501519443864, + 6.395698862722399, + 2.2520066418036615, + 6.485779128394546, + 7.566742316460303 + ], + "reference_energy_profile": [ + 10.887808692408726, + 0.0, + 10.65725845110137, + 10.488320534932427, + 10.605986279784702, + 3.1192421320592985, + 10.959857844864018, + 10.71525042806752 + ], + "failed": false + }, + { + "molecule_name": "astex_1owe", + "mae": 0.14399220411703234, + "rmse": 0.19150912420974922, + "spearman_correlation": 0.9231861823449954, + "spearman_p_value": 0.00013871724475732105, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.18016053134429294, + 0.0, + 0.045040132836073235, + -0.18016053134429294, + 0.3603210626885859, + 0.045040132836073235, + 0.4053611955246591, + 0.18016053134429294, + 0.765682258213245 + ], + "reference_energy_profile": [ + 0.1739377804333344, + 0.3041527464520186, + 0.0, + 0.15366398659534752, + 0.11355217103846371, + 0.760962858912535, + 0.09505525755230337, + 0.40512867260258645, + 0.25226440536789596, + 1.0273845626506954 + ], + "failed": false + }, + { + "molecule_name": "astex_1oyt", + "mae": 0.2994584346752635, + "rmse": 0.40947962941235155, + "spearman_correlation": 0.7142857142857143, + "spearman_p_value": 0.11078717201166179, + "predicted_energy_profile": [ + 1.351203985082197, + 0.9008026567214646, + 1.8916855791150757, + 0.8107223910493182, + 1.0809631880657575, + 0.0 + ], + "reference_energy_profile": [ + 1.2351856821915135, + 0.6720866457326338, + 1.1160952361533418, + 0.7069808713858947, + 0.5082787565188482, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1p2y", + "mae": 0.371503002932727, + "rmse": 0.483046999954533, + "spearman_correlation": 0.8787878787878788, + "spearman_p_value": 0.0008138621117322101, + "predicted_energy_profile": [ + 0.878282590303428, + 1.1485233873198675, + 1.1935635201559407, + 0.8557625238853914, + 1.2160835865739772, + 0.0, + -0.11260033209018308, + -0.3828411291066225, + 0.1576404649262563, + 1.8916855791150757 + ], + "reference_energy_profile": [ + 1.1521691519883461, + 0.9986590639455244, + 1.2176467247190885, + 1.2254415745846927, + 1.6287413506652229, + 0.0, + 0.29699447605526075, + 0.29664477752521634, + 0.45255686895688996, + 2.992547585221473 + ], + "failed": false + }, + { + "molecule_name": "astex_1p62", + "mae": 0.5406842204938794, + "rmse": 0.7532795469890805, + "spearman_correlation": 0.8510677611520905, + "spearman_p_value": 0.001791130030195043, + "predicted_energy_profile": [ + 1.7115250477707828, + 1.1260033209018308, + 0.8107223910493182, + 1.0359230552296843, + 1.936725711951149, + 1.7115250477707828, + 0.6756019925410985, + 0.0, + 2.0718461104593686, + -1.8016053134429293 + ], + "reference_energy_profile": [ + 2.188150296919048, + 1.8321256194030866, + 1.4793878201162443, + 1.647827012464404, + 1.754591112374328, + 1.5060758508043364, + 1.2106516576604918, + 0.0, + 1.9896561349742115, + 0.1370965203968808 + ], + "failed": false + }, + { + "molecule_name": "astex_1pmn", + "mae": 0.2080277568517134, + "rmse": 0.2697439333036395, + "spearman_correlation": 0.6, + "spearman_p_value": 0.28475697986529386, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.2702407970164394, + 0.7206421253771718, + 0.0, + -0.18016053134429294 + ], + "reference_energy_profile": [ + 0.49417503853328526, + 0.18725642864592373, + 0.3158420235849917, + 0.0, + 0.23833980690687895 + ], + "failed": false + }, + { + "molecule_name": "astex_1q1g", + "mae": 0.20273099697583485, + "rmse": 0.2706164585708786, + "spearman_correlation": 0.9451395216446113, + "spearman_p_value": 3.7079570817777176e-05, + "predicted_energy_profile": [ + 3.513130361213712, + 0.4504013283607323, + 2.7924882358365406, + 0.0, + 0.8107223910493182, + 0.4504013283607323, + 1.351203985082197, + 0.0, + -0.09008026567214647, + 3.9635316895744443 + ], + "reference_energy_profile": [ + 4.032284445944242, + 0.5893030773149803, + 2.752113532507792, + 0.0, + 1.2059444851474836, + 0.7738911774940789, + 1.7252653525210917, + 0.014259610092267394, + 0.11114396923221648, + 3.9841539666522294 + ], + "failed": false + }, + { + "molecule_name": "astex_1q4g", + "mae": 0.065156371387362, + "rmse": 0.08021733204476632, + "spearman_correlation": 0.9507803261066831, + "spearman_p_value": 2.419067806828822e-05, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.4053611955246591, + 0.49544146119680554, + 0.585521726868952, + 0.4053611955246591, + 0.2702407970164394, + 0.49544146119680554, + 0.0, + 0.2702407970164394, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.44280261383391917, + 0.36198042012983933, + 0.5952548363711685, + 0.6657078262651339, + 0.4231168359401636, + 0.3574490274186246, + 0.635403169260826, + 0.0, + 0.3973014989751391, + 0.31883926555747166 + ], + "failed": false + }, + { + "molecule_name": "astex_1r1h", + "mae": 1.8968900644803146, + "rmse": 2.32189664913635, + "spearman_correlation": 0.6785714285714287, + "spearman_p_value": 0.09375025395983135, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.0, + 3.4230500955415657, + 4.774254080623763, + -0.6305618597050252, + 2.9726487671808335, + -1.53136451642649 + ], + "reference_energy_profile": [ + 0.592443470377475, + 0.0, + 7.064512779703364, + 6.233105898601934, + 2.398867251817137, + 5.290027771145105, + 1.2616249279817566 + ], + "failed": false + }, + { + "molecule_name": "astex_1r55", + "mae": 0.6713821324505136, + "rmse": 0.8178390369120411, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.0, + 2.7924882358365406, + 6.575859394066692, + 4.32385275226303, + 2.0268059776232956, + 2.522247438820101, + 0.3152809298525126, + 7.476662050788157, + 5.945297534361667 + ], + "reference_energy_profile": [ + 1.739091782597825, + 0.0, + 2.9276933596702293, + 7.756797204143368, + 3.748127722996287, + 1.7173993630567566, + 3.6193806793307886, + 0.9093770892359316, + 7.817086380440742, + 7.407740894355811 + ], + "failed": false + }, + { + "molecule_name": "astex_1r58", + "mae": 0.42049178865229003, + "rmse": 0.5549005466143339, + "spearman_correlation": 0.9787279253249042, + "spearman_p_value": 8.73148286763855e-07, + "predicted_energy_profile": [ + 8.287384441837474, + 3.3329698298694193, + 3.242889564197273, + 3.242889564197273, + 12.070755600067626, + 5.584976471673081, + 3.4230500955415657, + 2.7924882358365406, + 0.0, + 4.954414611968056 + ], + "reference_energy_profile": [ + 7.132176257204264, + 3.354473147308454, + 3.493968225317076, + 2.6074720597825944, + 11.298350975150242, + 5.014154450735077, + 3.981487229000777, + 2.5879899840801954, + 0.0, + 4.918866424122825 + ], + "failed": false + }, + { + "molecule_name": "astex_1r9o", + "mae": 0.07451769457237123, + "rmse": 0.1106237114505411, + "spearman_correlation": 0.8719674296463189, + "spearman_p_value": 0.0010044418544527152, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.1351203985082197, + 0.18016053134429294, + 0.4504013283607323, + 0.09008026567214647, + 0.1351203985082197, + 0.18016053134429294, + 0.0, + 0.22520066418036616, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.6062462665722705, + 0.13968794123502448, + 0.16097035736311227, + 0.46051785006420687, + 0.1876091787707992, + 0.24145365954609588, + 0.2355593413230963, + 0.0, + 0.3192162155173719, + 0.3373016321565956 + ], + "failed": false + }, + { + "molecule_name": "astex_1s3v", + "mae": 0.45339516037918076, + "rmse": 0.5351857150427857, + "spearman_correlation": 0.23190841426097938, + "spearman_p_value": 0.658373571260927, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.0, + 0.2702407970164394, + 0.9008026567214646, + 0.7206421253771718, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.017052510869689286, + 0.0, + 0.4184123056475073, + 0.3480185627704486, + 0.037485752953216434, + 0.17805301828775555 + ], + "failed": false + }, + { + "molecule_name": "astex_1sg0", + "mae": 0.33356246426949376, + "rmse": 0.3685441334537125, + "spearman_correlation": 0.9268464986450384, + "spearman_p_value": 0.00011462381377005479, + "predicted_energy_profile": [ + 0.0, + 0.0, + 1.1260033209018308, + 1.0359230552296843, + 1.0809631880657575, + 1.2160835865739772, + 3.1528092985251264, + 0.9458427895575379, + 3.107769165689053, + 3.1528092985251264 + ], + "reference_energy_profile": [ + 0.1634973210748285, + 0.0, + 1.4153086391161196, + 1.477941716380883, + 1.429392105259467, + 1.780035444186069, + 3.4833962456905283, + 1.2169244775432162, + 3.5513408253900707, + 3.635991571121849 + ], + "failed": false + }, + { + "molecule_name": "astex_1sj0", + "mae": 0.6503260234334279, + "rmse": 0.7970325581070712, + "spearman_correlation": 0.10540925533894598, + "spearman_p_value": 0.894590744661054, + "predicted_energy_profile": [ + -1.0809631880657575, + 0.0, + -0.7206421253771718, + 0.0 + ], + "reference_energy_profile": [ + 0.025131253292784095, + 0.0, + 0.34301074245013297, + 0.4315567845478654 + ], + "failed": false + }, + { + "molecule_name": "astex_1sq5", + "mae": 0.396449200113656, + "rmse": 0.4911476456456074, + "spearman_correlation": 0.8303030303030302, + "spearman_p_value": 0.002940227023279509, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.5404815940328788, + 0.0, + 0.3603210626885859, + 0.4053611955246591, + 4.59409354927947, + 1.6664849149347096, + 0.49544146119680554, + 4.008571822410517, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 1.101966062153224, + 0.6310434680781327, + 0.0, + 1.176887306093704, + 0.998774511856027, + 3.896651425107848, + 1.4626571713015437, + 1.3117683716700412, + 4.252055435499642, + 0.5719475675723515 + ], + "failed": false + }, + { + "molecule_name": "astex_1t40", + "mae": 0.7705718862286899, + "rmse": 0.9522162283536142, + "spearman_correlation": 0.5337825136516684, + "spearman_p_value": 0.11202516929143763, + "predicted_energy_profile": [ + 1.351203985082197, + 1.0809631880657575, + 0.18016053134429294, + -0.7206421253771718, + 0.18016053134429294, + 0.18016053134429294, + -0.9908829223936111, + -0.6305618597050252, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 1.5917120431549847, + 1.3097679561469704, + 0.11942148674279451, + 0.36353896115906537, + 1.5211749549489468, + 1.0857176901772618, + 0.5221214578486979, + 0.2602693655062467, + 0.0, + 1.5311589827761054 + ], + "failed": false + }, + { + "molecule_name": "astex_1t9b", + "mae": 0.08196838795247777, + "rmse": 0.1144313889389056, + "spearman_correlation": 0.9725179925282851, + "spearman_p_value": 2.4142205298042814e-06, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.18016053134429294, + 0.4504013283607323, + 0.0, + 0.6305618597050252, + 0.3603210626885859, + 0.5404815940328788, + 0.18016053134429294, + 0.5404815940328788, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.6837907428853214, + 0.48126275511458516, + 0.5431339466013014, + 0.0, + 0.6680354862473905, + 0.48521696007810533, + 0.5702245547436178, + 0.12015825253911316, + 0.4873449520673603, + 0.7880108742974699 + ], + "failed": false + }, + { + "molecule_name": "astex_1tow", + "mae": 0.09012205964402661, + "rmse": 0.1185484161456789, + "spearman_correlation": 0.5843065474681431, + "spearman_p_value": 0.07608869333120227, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.045040132836073235, + 0.045040132836073235, + 0.045040132836073235, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.06986477819737047, + 0.3150887838564813, + 0.23968512698775157, + 0.0, + 0.27836571080842987, + 0.0655622745398432, + 0.03018056758446619, + 0.0801629283814691, + 0.12701295327860862, + 0.11597967066336423 + ], + "failed": false + }, + { + "molecule_name": "astex_1tt1", + "mae": 0.3683889661678887, + "rmse": 0.50001541697119, + "spearman_correlation": 0.5, + "spearman_p_value": 0.6666666666666666, + "predicted_energy_profile": [ + 2.116886243295442, + 1.756565180606856, + 0.0 + ], + "reference_energy_profile": [ + 2.4055101171834394, + 2.5731082052225247, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1tz8", + "mae": 0.17787733192989452, + "rmse": 0.2911072434074354, + "spearman_correlation": 0.9665698144513026, + "spearman_p_value": 5.248115668648554e-06, + "predicted_energy_profile": [ + 1.0809631880657575, + 0.0, + 0.4053611955246591, + 0.3603210626885859, + 0.49544146119680554, + 0.7206421253771718, + -0.18016053134429294, + 0.22520066418036616, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 1.8159927561646327, + 0.0, + 0.67875346459914, + 0.4169873434584588, + 0.528628402389586, + 1.159331065020524, + 0.004895170102827251, + 0.22003543784376234, + 0.15980109956581146, + 0.03122896095737815 + ], + "failed": false + }, + { + "molecule_name": "astex_1u1c", + "mae": 0.21273409043210637, + "rmse": 0.2604861348626574, + "spearman_correlation": 0.6545542571094461, + "spearman_p_value": 0.040009114558604515, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.5404815940328788, + 0.3603210626885859, + 0.5404815940328788, + 0.0, + 0.4053611955246591, + 0.3152809298525126, + 0.3603210626885859, + 0.3603210626885859, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.5329122978728265, + 0.9446550451684743, + 0.6738429575925693, + 1.0034719473915175, + 0.0, + 0.49124267557635903, + 0.6099191692192107, + 0.5272629912942648, + 0.5854235456790775, + 0.31378109112847596 + ], + "failed": false + }, + { + "molecule_name": "astex_1uml", + "mae": 0.8283004348893375, + "rmse": 0.9087968083131052, + "spearman_correlation": 0.9848069807617047, + "spearman_p_value": 2.2888344854823721e-07, + "predicted_energy_profile": [ + 7.476662050788157, + 0.0, + 4.684173814951616, + 5.404815940328788, + 0.0, + 6.936180456755278, + 4.504013283607323, + 4.233772486590884, + 5.044494877640202, + 6.395698862722399 + ], + "reference_energy_profile": [ + 5.946204792591743, + 0.8827465435024351, + 3.8314596181735396, + 4.410093879094347, + 0.0, + 6.348562154802494, + 3.6596634899033234, + 3.1327224279521033, + 4.155993789667264, + 5.794853815808892 + ], + "failed": false + }, + { + "molecule_name": "astex_1unl", + "mae": 0.5555803557161462, + "rmse": 0.6763057647637523, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 2.747448103000467, + 0.22520066418036616, + 1.2160835865739772, + -0.09008026567214647, + 1.8016053134429293, + 2.7924882358365406, + 2.297046774639735, + 0.8107223910493182, + 1.0809631880657575, + 0.0 + ], + "reference_energy_profile": [ + 3.114681127713993, + 0.6947131721535698, + 2.234099210007116, + 0.09745796874631196, + 1.955987752880901, + 3.9747321917675436, + 2.836419321130961, + 1.4127986865350977, + 2.1163921173429117, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1v0p", + "mae": 0.7992124135338505, + "rmse": 0.9490466793118657, + "spearman_correlation": 0.9146511499786562, + "spearman_p_value": 0.0002092087789509158, + "predicted_energy_profile": [ + 0.0, + 0.0, + 2.0718461104593686, + 1.8016053134429293, + 0.09008026567214647, + 0.9908829223936111, + 1.2611237194100504, + -0.2702407970164394, + 1.171043453737904, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 1.3213294588495046, + 0.0, + 2.4706863129977137, + 1.9314614033792168, + 1.5315310317091644, + 1.8865143479779363, + 1.640922979451716, + 0.7368624082300812, + 2.132137577049434, + 1.5470998694654554 + ], + "failed": false + }, + { + "molecule_name": "astex_1v48", + "mae": 0.7061261878652921, + "rmse": 0.9004657443525073, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 3.6032106268858586, + 2.342086907475808, + 7.476662050788157, + 3.7833711582301515, + 6.575859394066692, + 1.6214447820986364, + 7.746902847804596, + 2.882568501508687, + 2.161926376131515, + 0.0 + ], + "reference_energy_profile": [ + 3.591415732749738, + 4.0194738048594445, + 7.212732485262677, + 4.999424988403916, + 7.2216908757109195, + 1.327829664805904, + 7.2279946696944535, + 4.021817873348482, + 3.456418918678537, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1v4s", + "mae": 0.15771215889027596, + "rmse": 0.19687604141205683, + "spearman_correlation": 0.3580860968453741, + "spearman_p_value": 0.3096359885044435, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.3603210626885859, + -0.09008026567214647, + -0.2702407970164394, + -0.18016053134429294, + -0.09008026567214647, + -0.09008026567214647, + -0.2702407970164394 + ], + "reference_energy_profile": [ + 0.07986592873930931, + 0.10643548588268459, + 0.0, + 0.2735012562479824, + 0.12417893600650132, + 0.09545381320640445, + 0.03570565371774137, + 0.1284311874769628, + 0.08600579644553363, + 0.003073916072025895 + ], + "failed": false + }, + { + "molecule_name": "astex_1vcj", + "mae": 0.3951129604995884, + "rmse": 0.5294491184443432, + "spearman_correlation": 0.942857142857143, + "spearman_p_value": 0.004804664723032055, + "predicted_energy_profile": [ + 1.9817658447872222, + 0.0, + 2.477207305984028, + 0.9458427895575379, + 2.116886243295442, + 0.765682258213245 + ], + "reference_energy_profile": [ + 2.2971024124417454, + 0.0, + 3.550843888777308, + 1.0101849786005914, + 2.526329634245485, + 1.273601290769875 + ], + "failed": false + }, + { + "molecule_name": "astex_1w2g", + "mae": 0.509050254678015, + "rmse": 0.6146633981882687, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.6305618597050252, + 1.9817658447872222, + 4.639133682115543, + 0.22520066418036616, + 0.8107223910493182, + 0.585521726868952, + 0.0, + 0.3152809298525126, + 4.774254080623763 + ], + "reference_energy_profile": [ + 0.612387798493728, + 1.0280826976522803, + 2.4478825337719172, + 5.490434108185582, + 0.6382446715142578, + 1.7809663752559572, + 1.484900327050127, + 0.0, + 0.48602125770412385, + 5.624505550367758 + ], + "failed": false + }, + { + "molecule_name": "astex_1xm6", + "mae": 0.35395378836509384, + "rmse": 0.39751989963129286, + "spearman_correlation": 0.9416499059918954, + "spearman_p_value": 4.7250401836441986e-05, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.8107223910493182, + 0.49544146119680554, + 0.0, + 0.4504013283607323, + 1.3061638522461239, + 0.6305618597050252, + 0.0, + 0.0, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.5868344593327492, + 1.205836168723181, + 0.7416168309282511, + 0.39301330829039216, + 0.9760099126724526, + 1.7168745442759246, + 1.1984342746436596, + 0.0, + 0.17470887536183, + 0.9601425273576751 + ], + "failed": false + }, + { + "molecule_name": "astex_1xoq", + "mae": 0.43945194637515017, + "rmse": 0.5212612765611758, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 2.2520066418036615, + 3.693290892558005, + 3.1528092985251264, + 9.18818709855894, + 3.1528092985251264, + 10.809631880657577, + 4.864334346295909, + 7.65682258213245, + 0.0, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 3.13930173846893, + 4.2760399845428765, + 3.482825269456953, + 8.69994445098564, + 3.362747482722625, + 10.144627128029242, + 4.697890267241746, + 7.409023812040687, + 0.0, + 1.8079137930180877 + ], + "failed": false + }, + { + "molecule_name": "astex_1xoz", + "mae": 0.08544109001882685, + "rmse": 0.11694766561719669, + "spearman_correlation": 0.7437008196115621, + "spearman_p_value": 0.013669584115271445, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.0, + 0.0, + 0.0, + 0.0, + 0.18016053134429294, + 0.4504013283607323, + 0.18016053134429294, + 0.18016053134429294, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.057843204005621374, + 0.1071644271723926, + 0.2409350958187133, + 0.0, + 0.19338067655917257, + 0.22916716651525348, + 0.4610700898338109, + 0.17794134933501482, + 0.23945262096822262, + 0.49422189104370773 + ], + "failed": false + }, + { + "molecule_name": "astex_1y6b", + "mae": 1.9206885825812163, + "rmse": 2.2094169017385146, + "spearman_correlation": 0.7714285714285715, + "spearman_p_value": 0.07239650145772594, + "predicted_energy_profile": [ + 0.6305618597050252, + 1.53136451642649, + 0.7206421253771718, + 6.12545806570596, + 0.9908829223936111, + 0.0 + ], + "reference_energy_profile": [ + 3.776564602740109, + 3.941403726115823, + 3.398690185043961, + 5.187327744439244, + 3.3427940842229873, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1yqy", + "mae": 1.4471499998191195, + "rmse": 1.531841142372774, + "spearman_correlation": 0.884162778312701, + "spearman_p_value": 0.0006834186840270309, + "predicted_energy_profile": [ + 0.0, + 1.8016053134429293, + 3.06272903285298, + 1.8916855791150757, + 1.53136451642649, + 1.7115250477707828, + 1.7115250477707828, + 1.9817658447872222, + 1.9817658447872222, + 2.2520066418036615 + ], + "reference_energy_profile": [ + 0.0, + 0.295332957059145, + 1.2305218529654667, + 0.19191835657693446, + 0.20100269129034132, + 0.18222383968532085, + 0.21383009746205062, + 0.35458062251564115, + 0.3025636338861659, + 0.4824988191248849 + ], + "failed": false + }, + { + "molecule_name": "astex_1yvf", + "mae": 0.5913544415636425, + "rmse": 0.6565189454547118, + "spearman_correlation": 0.9264501099011717, + "spearman_p_value": 0.00011707124217732785, + "predicted_energy_profile": [ + 1.6214447820986364, + 2.522247438820101, + 3.06272903285298, + 2.342086907475808, + 1.2611237194100504, + 1.6214447820986364, + 1.6214447820986364, + 0.0, + 1.9817658447872222, + 3.4230500955415657 + ], + "reference_energy_profile": [ + 0.7118897917680442, + 1.7155897486954927, + 2.507365999277681, + 1.916539321653545, + 0.9367089425213635, + 0.6689930772408843, + 1.1660251705907285, + 0.0, + 1.3434309186413884, + 2.5772499991580844 + ], + "failed": false + }, + { + "molecule_name": "astex_1ywr", + "mae": 0.2047109087249101, + "rmse": 0.3723011574516216, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 1.4042654220543602e-24, + "predicted_energy_profile": [ + 1.8916855791150757, + 0.18016053134429294, + 0.4504013283607323, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 2.7133465971564874, + 0.2870133229298517, + 0.4343455525813624, + 0.16906522389035672, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_1z95", + "mae": 0.24438036470144686, + "rmse": 0.30387714725208215, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 1.2611237194100504, + 0.0, + 1.7115250477707828, + 2.0718461104593686, + 2.161926376131515, + 0.9008026567214646, + 0.18016053134429294, + 2.342086907475808, + 1.351203985082197, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 1.6681852955371141, + 0.0, + 1.900051848264411, + 2.2494082821067423, + 2.7666866972576827, + 0.7752946107648313, + 0.39562093652784824, + 2.322107706218958, + 1.7869229142088443, + 0.27125539793632925 + ], + "failed": false + }, + { + "molecule_name": "astex_2bm2", + "mae": 0.3051940713704315, + "rmse": 0.5911926066509575, + "spearman_correlation": 0.35909242322980395, + "spearman_p_value": 0.5528147466433508, + "predicted_energy_profile": [ + 0.0, + 0.2702407970164394, + -1.0809631880657575, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.08201916981488466, + 0.3867549509741366, + 0.23321526579093188, + 0.1669019521214068, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_2br1", + "mae": 0.7197838918063492, + "rmse": 0.87335336237123, + "spearman_correlation": -0.7485226053506155, + "spearman_p_value": 0.01275056837217773, + "predicted_energy_profile": [ + -0.6305618597050252, + -0.9008026567214646, + -0.09008026567214647, + -0.9008026567214646, + -0.3603210626885859, + -0.5404815940328788, + 0.0, + -0.09008026567214647, + -0.5404815940328788, + 0.0 + ], + "reference_energy_profile": [ + 0.29260921315290034, + 0.3768733252072707, + 0.19412949040997773, + 0.43990005052182823, + 0.9333133578766137, + 0.4208389080595225, + 0.07098521641455591, + 0.19358220417052507, + 0.2219951970037073, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "astex_2bsm", + "mae": 0.14462153418080037, + "rmse": 0.1743436135208689, + "spearman_correlation": 0.8896375227527807, + "spearman_p_value": 0.0005669647218379623, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 1.6214447820986364, + 0.3603210626885859, + 0.3603210626885859, + 0.4504013283607323, + 0.0, + 0.4504013283607323, + 0.18016053134429294, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.1608699697535485, + 0.26805702049750835, + 1.3125400848221034, + 0.6347547443583608, + 0.5725862456019968, + 0.6233500075759366, + 0.0, + 0.5767531162127852, + 0.24454477184917778, + 0.2183211448136717 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ABHYTZ", + "mae": 0.07781812677767974, + "rmse": 0.10544913989507247, + "spearman_correlation": 0.8554858623063625, + "spearman_p_value": 0.0015967836156345252, + "predicted_energy_profile": [ + 0.49544146119680554, + 0.0, + 0.0, + 0.0, + 0.3152809298525126, + 0.4504013283607323, + 0.5404815940328788, + 0.18016053134429294, + 0.765682258213245, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.3340486701345071, + 0.1480885046767071, + 0.00568140740506351, + 0.0, + 0.4899744839640334, + 0.45594256988260895, + 0.3841691701672971, + 0.26408072805497795, + 0.7331133709521964, + 0.3252631910145283 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ABIMAZ", + "mae": 0.12515388238782515, + "rmse": 0.14368645738176125, + "spearman_correlation": 0.8703882797784892, + "spearman_p_value": 0.0010528257933665399, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.2226675609126687, + 0.39056917908601463, + 0.0, + 0.36060999729670584, + 0.08993424545042217, + 0.23158849333412945, + 0.1611408714670688, + 0.31215090537443757, + 0.19859371846541762, + 0.18508650921285152 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ABSBPP", + "mae": 0.6343607308108707, + "rmse": 0.7131752183598596, + "spearman_correlation": 0.5046751130152641, + "spearman_p_value": 0.13683914402032074, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.0, + 0.9908829223936111, + 0.9008026567214646, + 1.2611237194100504, + 1.4412842507543435, + 1.351203985082197, + 1.351203985082197, + 1.2611237194100504, + 1.351203985082197 + ], + "reference_energy_profile": [ + 0.6291922410018742, + 0.0, + 0.14814845623914152, + 0.1450496275210753, + 0.5813286452321336, + 0.28094834403600544, + 0.6618062979541719, + 0.7015676307491958, + 0.5265555051155388, + 0.6085280559491366 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ABVPRO", + "mae": 0.08224628909775815, + "rmse": 0.09676681428829528, + "spearman_correlation": 0.9597979585371711, + "spearman_p_value": 1.0885873609834721e-05, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.0, + 0.0, + 0.0, + 0.0, + 0.7206421253771718, + 0.18016053134429294, + 0.18016053134429294, + 0.5404815940328788, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.4442319581285119, + 0.027045544236898422, + 0.030577450525015593, + 0.14033994171768427, + 0.0, + 0.5853648353368044, + 0.14521267963573337, + 0.2770008579827845, + 0.4113589455373585, + 0.8527043270878494 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ABXBPC", + "mae": 0.7146446658594974, + "rmse": 0.8122042113002548, + "spearman_correlation": 0.8787878787878788, + "spearman_p_value": 0.0008138621117322101, + "predicted_energy_profile": [ + 0.0, + 0.7206421253771718, + 0.6305618597050252, + -0.09008026567214647, + -0.1351203985082197, + 0.9458427895575379, + 2.161926376131515, + 0.1351203985082197, + 0.765682258213245, + 1.5764046492625632 + ], + "reference_energy_profile": [ + 0.0, + 1.4825965345371515, + 1.7234485832741484, + 0.7562030106782913, + 0.09437758929561824, + 1.5084611817728728, + 3.607252676272765, + 0.9934646151959896, + 1.4365136545384303, + 2.255108605604619 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ABZNPS", + "mae": 0.1109151541631409, + "rmse": 0.14982859158355516, + "spearman_correlation": 0.9725179925282851, + "spearman_p_value": 2.4142205298042814e-06, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.8107223910493182, + 0.2702407970164394, + 0.4504013283607323, + 0.09008026567214647, + 0.2702407970164394, + 0.4504013283607323, + 1.7115250477707828, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.43295270239468664, + 0.54655858699698, + 0.3176433154148981, + 0.7324036390054971, + 0.06183229177258909, + 0.312869974412024, + 0.4632679938804358, + 1.5185020543867722, + 0.25626472430303693, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ACENHT", + "mae": 0.14371829073922154, + "rmse": 0.19243831329919653, + "spearman_correlation": 0.9695302189773755, + "spearman_p_value": 3.6348514757857433e-06, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.4504013283607323, + 2.702407970164394, + 0.18016053134429294, + 2.2520066418036615, + 0.09008026567214647, + 0.4504013283607323, + 0.5404815940328788, + 2.882568501508687, + 0.0 + ], + "reference_energy_profile": [ + 0.11132702301256359, + 0.4179914037231356, + 2.775387107161805, + 0.38130890915635973, + 2.557759017101489, + 0.03624720114748925, + 0.29338507098145783, + 0.4245388878043741, + 3.311836057691835, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ACPIXZ", + "mae": 0.16478270766543637, + "rmse": 0.192395573513592, + "spearman_correlation": 0.7926976633148354, + "spearman_p_value": 0.006238233768942892, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.6756019925410985, + 0.8557625238853914, + 0.4504013283607323, + -0.045040132836073235, + -0.09008026567214647, + -0.22520066418036616, + 0.045040132836073235, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.0, + 0.1827923043165356, + 0.7540331996278837, + 1.0911670540226623, + 0.5233518633758649, + 0.09181694581639022, + 0.25847961416002363, + 0.05711146257817745, + 0.17094108753371984, + 0.635019788518548 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ACTHBZ", + "mae": 0.11467507066778557, + "rmse": 0.15249645255602776, + "spearman_correlation": 0.7829075663120786, + "spearman_p_value": 0.007407910595157628, + "predicted_energy_profile": [ + 0.3603210626885859, + -0.18016053134429294, + 0.4504013283607323, + 0.09008026567214647, + 0.2702407970164394, + 0.18016053134429294, + -0.18016053134429294, + 0.3603210626885859, + 0.2702407970164394, + 0.0 + ], + "reference_energy_profile": [ + 0.3018049680395052, + 0.062366934143938124, + 0.6408064512070268, + 0.10548587993253022, + 0.2784384579863399, + 0.43011949898209423, + 0.07008937827777117, + 0.2947070609079674, + 0.33611666643992066, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ADPRTR", + "mae": 1.108138307766512, + "rmse": 1.2896682524975265, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 3.1528092985251264, + 2.3871270403118814, + 3.6032106268858586, + 3.1978494313611994, + 2.161926376131515, + 0.2702407970164394, + 0.0, + 0.1351203985082197, + 5.900257401525593, + 7.836983113476743 + ], + "reference_energy_profile": [ + 4.711023169569671, + 3.454973589396104, + 4.982910519116558, + 4.092099107103422, + 3.088347897748463, + 0.25139703089371324, + 0.0, + 1.550625964999199, + 7.494257738930173, + 10.063585011404939 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_AMOCMS10", + "mae": 0.7462790326845454, + "rmse": 0.8887364435625554, + "spearman_correlation": 0.9451395216446113, + "spearman_p_value": 3.7079570817777176e-05, + "predicted_energy_profile": [ + 0.0, + 1.53136451642649, + 1.7115250477707828, + 1.9817658447872222, + 2.6123277044922477, + 2.882568501508687, + 2.882568501508687, + 2.6123277044922477, + 1.6214447820986364, + 2.4321671731479544 + ], + "reference_energy_profile": [ + 0.0, + 2.105852054199204, + 1.8456979205366224, + 2.4069089870899916, + 3.9012643813621253, + 4.032289619091898, + 4.098342118551955, + 3.8630565104540437, + 1.9268766904715449, + 3.5505618213210255 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_AMPDAM", + "mae": 0.053512030963493565, + "rmse": 0.06607708961392722, + "spearman_correlation": 0.761685820569215, + "spearman_p_value": 0.010463120848526243, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.18016053134429294, + -0.09008026567214647, + -0.09008026567214647, + 0.18016053134429294, + 0.09008026567214647, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.15927214873954654, + 0.2283408815274015, + 0.017290494055487216, + 0.03581708937417716, + 0.11651557334698737, + 0.14257276058197021, + 0.12743939249776304, + 0.18132794019766152, + 0.027322804206050932, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ANOPPS", + "mae": 0.23835517761763186, + "rmse": 0.3157807717801667, + "spearman_correlation": -0.3892494720807615, + "spearman_p_value": 0.266224073069227, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.09008026567214647, + 0.0, + 0.0, + 0.0, + 0.0, + -0.09008026567214647, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.08574871090240777, + 0.15419920452404767, + 0.12663770897779614, + 0.0, + 0.31593493022955954, + 0.16779285506345332, + 0.07732929836492985, + 0.4634761807974428, + 0.36997683928348124, + 0.6224560480332002 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ANTZOA", + "mae": 0.042689205238668704, + "rmse": 0.05468295184104471, + "spearman_correlation": 0.6118950763125851, + "spearman_p_value": 0.0600931707780545, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.0, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.11161826783791184, + 0.02489081840030849, + 0.0, + 0.10006015503313392, + 0.16181332163978368, + 0.01803863700479269, + 0.07089795055799186, + 0.1477370058419183, + 0.24870229442603886, + 0.10656105412635952 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ANTZOB", + "mae": 0.24420544867709734, + "rmse": 0.2755578632148471, + "spearman_correlation": 0.8616404368553291, + "spearman_p_value": 0.0013521446660422316, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.2702407970164394, + 0.0, + -0.09008026567214647, + -0.09008026567214647, + 0.09008026567214647, + 0.2702407970164394, + 0.18016053134429294, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.45755521475803107, + 0.65546940616332, + 0.1455531894462183, + 0.1573697852436453, + 0.14559022639878094, + 0.1608319105580449, + 0.6582904905080795, + 0.5056847049854696, + 0.4565122154308483, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_AOPCHY", + "mae": 0.1270033723799415, + "rmse": 0.16709407204357904, + "spearman_correlation": 0.9632626970495626, + "spearman_p_value": 7.623095978995157e-06, + "predicted_energy_profile": [ + 1.4863243835904167, + 0.0, + 0.6756019925410985, + 1.1260033209018308, + 0.4504013283607323, + 0.3603210626885859, + 0.6756019925410985, + 0.585521726868952, + 0.6756019925410985, + 1.0809631880657575 + ], + "reference_energy_profile": [ + 1.4888576259836555, + 0.0, + 0.5760113503783941, + 0.773708663880825, + 0.4279949866468087, + 0.29017140436917543, + 0.4891011288855225, + 0.32942527951672673, + 0.5402515608584508, + 0.9358517485670745 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_APRTAM", + "mae": 0.8056340867979109, + "rmse": 1.2096471174792116, + "spearman_correlation": 0.9939209163101398, + "spearman_p_value": 5.931422714952701e-09, + "predicted_energy_profile": [ + 6.350658729886326, + 0.0, + 0.1351203985082197, + 0.1351203985082197, + 0.765682258213245, + 0.5404815940328788, + 5.945297534361667, + 6.981220589591351, + 6.981220589591351, + 4.909374479131983 + ], + "reference_energy_profile": [ + 8.060099495225586, + 0.0, + 0.01894569583237171, + 0.18212752020917833, + 0.6321711302734911, + 0.4320378495613113, + 7.414417961728759, + 9.619014196912758, + 8.556435594218783, + 4.6497401125961915 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_AURMIN", + "mae": 0.17166140802482652, + "rmse": 0.21695514126562318, + "spearman_correlation": 0.6238794669049376, + "spearman_p_value": 0.05389846922626326, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.3603210626885859, + 0.1351203985082197, + -0.045040132836073235, + 0.0, + -0.045040132836073235, + 0.0, + 0.09008026567214647, + 0.09008026567214647, + 0.49544146119680554 + ], + "reference_energy_profile": [ + 0.5201958892284892, + 0.44562922458862886, + 0.22860043816035613, + 0.1493090627482161, + 0.0, + 0.18661594798322767, + 0.26149019837612286, + 0.13648091914365068, + 0.5084275564877316, + 0.44989435945171863 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_AZLNPR", + "mae": 0.4844549089865612, + "rmse": 0.5770228823477578, + "spearman_correlation": 0.7781190959104827, + "spearman_p_value": 0.008033138495996354, + "predicted_energy_profile": [ + 0.765682258213245, + 0.0, + 0.6756019925410985, + 0.9458427895575379, + 2.3871270403118814, + 1.3962441179182703, + 0.0, + 0.9008026567214646, + 2.5672875716561743, + -0.1351203985082197 + ], + "reference_energy_profile": [ + 0.4264447941677645, + 0.5367513839155436, + 0.025936048361472785, + 0.5220151458634064, + 1.260841607232578, + 0.9892867738381028, + 0.0, + 0.8673217194154859, + 1.8432302128057927, + 0.4691651822067797 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BAFJEX10", + "mae": 0.6255931717181621, + "rmse": 0.9721339114421963, + "spearman_correlation": -0.6079055436800646, + "spearman_p_value": 0.06225488170893077, + "predicted_energy_profile": [ + -0.22520066418036616, + 0.22520066418036616, + 0.1351203985082197, + 0.0, + -1.0359230552296843, + 0.0, + -0.8557625238853914, + 0.5404815940328788, + -1.936725711951149, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.13760202447883785, + 0.10755572118796408, + 0.10702629468869418, + 0.0, + 0.2570763487601653, + 0.013868106296285987, + 0.5915961693972349, + 0.24618282134179026, + 0.3636939408024773, + 0.30836508702486753 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BAFREF", + "mae": 0.1743432956730194, + "rmse": 0.23048290497473203, + "spearman_correlation": 0.9629500128629351, + "spearman_p_value": 7.882960819548598e-06, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + 0.4504013283607323, + 0.18016053134429294, + 0.2702407970164394, + 0.3603210626885859, + 0.2702407970164394, + 0.0, + 0.2702407970164394, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.32161400583572686, + 0.1077218068530783, + 0.7788915501441807, + 0.225516717415303, + 0.5653195314807817, + 0.7674559009028599, + 0.3806059513008222, + 0.0, + 0.2919410476461053, + 0.7365336182992905 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BAFYOW", + "mae": 0.18993621820478082, + "rmse": 0.2279723927808422, + "spearman_correlation": 0.8941867212574329, + "spearman_p_value": 0.00048183587307463506, + "predicted_energy_profile": [ + 0.0, + 0.045040132836073235, + 0.22520066418036616, + 0.09008026567214647, + 0.0, + 0.0, + 0.3152809298525126, + 0.18016053134429294, + 0.0, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.06860589946154505, + 0.16398070543073118, + 0.5832339761545882, + 0.16508051310665905, + 0.0, + 0.1777917785802856, + 0.6202109577134252, + 0.5005163424648345, + 0.12235310126561671, + 0.48847183026373386 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BAJZOB10", + "mae": 0.25814227282446756, + "rmse": 0.31483710932612446, + "spearman_correlation": 0.8145934285312865, + "spearman_p_value": 0.004106131521831071, + "predicted_energy_profile": [ + -0.18016053134429294, + 0.1351203985082197, + -0.1351203985082197, + 0.2702407970164394, + 0.0, + 0.585521726868952, + 0.49544146119680554, + -0.045040132836073235, + 0.5404815940328788, + -0.045040132836073235 + ], + "reference_energy_profile": [ + 0.18628492415882647, + 0.41911246010567993, + 0.31549994251690805, + 0.4883326424751431, + 0.0, + 1.1519624352222309, + 0.4531600963091478, + 0.3592646464239806, + 0.7302989083109424, + 0.014388725045137107 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BATROD", + "mae": 0.07898045044677161, + "rmse": 0.10432794843400572, + "spearman_correlation": 0.9045340337332909, + "spearman_p_value": 0.0003233932218851485, + "predicted_energy_profile": [ + 0.0, + 0.7206421253771718, + 0.3603210626885859, + 0.3603210626885859, + 0.3603210626885859, + 0.3603210626885859, + 0.0, + 0.3603210626885859, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.17869332572445273, + 0.6110247238539159, + 0.30843886733055115, + 0.3203161396086216, + 0.3174257557839155, + 0.3866227902472019, + 0.13542266562581062, + 0.3660600599832833, + 0.1992479613982141, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BATXID", + "mae": 0.33751178915396896, + "rmse": 0.3897646192506762, + "spearman_correlation": 0.25312982708035064, + "spearman_p_value": 0.4804148514487213, + "predicted_energy_profile": [ + -0.09008026567214647, + -0.18016053134429294, + -0.18016053134429294, + 0.18016053134429294, + 0.2702407970164394, + -0.2702407970164394, + 0.0, + 0.0, + -0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.36985691101290286, + 0.08228231908287853, + 0.28822724567726254, + 0.644847278483212, + 0.5662488252855837, + 0.22048283263575286, + 0.0, + 0.17727359454147518, + 0.5688709150999784, + 0.09670690703205764 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BAXOZO", + "mae": 0.12678511531022915, + "rmse": 0.16618132110641862, + "spearman_correlation": 0.8496617760555311, + "spearman_p_value": 0.0018564144776255156, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.3603210626885859, + 0.18016053134429294, + 0.18016053134429294, + 0.3603210626885859, + 0.3603210626885859, + 0.5404815940328788, + 0.0, + 1.0809631880657575, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.3069248660467565, + 0.46017700619995594, + 0.40083853155374527, + 0.2790841870009899, + 0.3314627669751644, + 0.5832092785276473, + 0.5201004212722182, + 0.0, + 1.4352193167433143, + 0.7090951381251216 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BBSPRT10", + "mae": 0.1607086017620858, + "rmse": 0.21418817933804815, + "spearman_correlation": 0.9439648493270292, + "spearman_p_value": 4.030079908183019e-05, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.5404815940328788, + 0.5404815940328788, + -0.18016053134429294, + 0.5404815940328788, + 0.5404815940328788, + 0.3603210626885859, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.3071526945568621, + 0.0, + 0.3405114901252091, + 0.9317543120123446, + 0.6126313940621912, + 0.014960702508687973, + 0.7009593597613275, + 0.9772957148961723, + 0.36103101540356874, + 0.24335783580318093 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BEDLUR", + "mae": 0.30190241151012015, + "rmse": 0.35804187832737033, + "spearman_correlation": 0.737818594316116, + "spearman_p_value": 0.014852205878990636, + "predicted_energy_profile": [ + 0.4504013283607323, + 1.1260033209018308, + 0.09008026567214647, + 0.18016053134429294, + 0.3152809298525126, + 0.0, + 0.09008026567214647, + 0.2702407970164394, + 0.6756019925410985, + 0.6756019925410985 + ], + "reference_energy_profile": [ + 1.0184948077658191, + 1.4543342766119167, + 0.5455180713906884, + 0.4904490812914446, + 0.4307328964350745, + 0.0, + 0.7254219057504088, + 0.5194081992376596, + 0.9037578406278044, + 0.8043584598926827 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BEHHOL10", + "mae": 0.27252465705029383, + "rmse": 0.37057771890120894, + "spearman_correlation": 0.49720948376582924, + "spearman_p_value": 0.14370289476823367, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.5404815940328788, + 0.5404815940328788, + 0.5404815940328788, + 0.0, + 0.18016053134429294, + -0.18016053134429294, + 0.18016053134429294, + 0.7206421253771718, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.7049464210867882, + 0.5113983619958162, + 0.46377313742414117, + 0.7761705508455634, + 0.0, + 0.690897652413696, + 0.43329366436228156, + 0.9187518316321075, + 1.0362006602808833, + 0.6796821793541312 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BEKDIE", + "mae": 0.22677574689646224, + "rmse": 0.2798436353859644, + "spearman_correlation": 0.8936211492096949, + "spearman_p_value": 0.0004918730190819994, + "predicted_energy_profile": [ + 1.0809631880657575, + 3.06272903285298, + 0.0, + 1.2611237194100504, + 0.9008026567214646, + 0.3603210626885859, + 0.5404815940328788, + 0.7206421253771718, + -0.18016053134429294, + 1.2611237194100504 + ], + "reference_energy_profile": [ + 0.8880524281412363, + 3.6387716340832412, + 0.0, + 0.8918935460969806, + 1.1925629400648177, + 0.5531918732449412, + 0.529088188894093, + 0.42057728487998247, + 0.0560660227201879, + 1.3583817603066564 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BELWOE", + "mae": 0.07422158984790642, + "rmse": 0.10169924896220792, + "spearman_correlation": 0.9075630385563791, + "spearman_p_value": 0.0002853342567491928, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.5404815940328788, + 0.2702407970164394, + 0.4504013283607323, + 0.18016053134429294, + 0.09008026567214647, + 0.2702407970164394, + 0.0, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.254966861451976, + 0.5176781518384814, + 0.27386650000698864, + 0.5100508589530364, + 0.4218791219172999, + 0.17578379111364484, + 0.38554030866362154, + 0.11331622884608805, + 0.17490569630172104, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BENPRL", + "mae": 0.3768366082486702, + "rmse": 0.5015727750792811, + "spearman_correlation": 0.9393939393939393, + "spearman_p_value": 5.4840529985136686e-05, + "predicted_energy_profile": [ + 6.215538331378106, + 0.0, + 4.143692220918737, + 2.882568501508687, + 3.7833711582301515, + 2.6123277044922477, + 4.59409354927947, + 5.765137003017374, + 3.4230500955415657, + 3.693290892558005 + ], + "reference_energy_profile": [ + 6.22796075954102, + 0.0, + 4.201816016691737, + 3.4221648488892242, + 4.04646001663059, + 3.5120925870724022, + 5.545423617353663, + 6.0474087982438505, + 3.9875253728823736, + 3.495998263009824 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BESCEH", + "mae": 0.23894827351270545, + "rmse": 0.2730739014712849, + "spearman_correlation": 0.8624216160156492, + "spearman_p_value": 0.0013231707980979033, + "predicted_energy_profile": [ + 0.0, + 0.6305618597050252, + 0.7206421253771718, + 0.6305618597050252, + 0.0, + 0.9908829223936111, + 1.171043453737904, + 0.8107223910493182, + 0.3603210626885859, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.0, + 0.3211123835062608, + 0.4004160288022831, + 0.40598425595089793, + 0.32289543538354337, + 0.8460475952597335, + 0.7208133225794882, + 0.5373353788163513, + 0.3997080016415566, + 0.0558263489510864 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BETFAH", + "mae": 0.08350514677764989, + "rmse": 0.10229288121477259, + "spearman_correlation": 0.9063058944592332, + "spearman_p_value": 0.00030070603103545337, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.0, + 0.6305618597050252, + 0.0, + 0.2702407970164394, + 0.0, + 0.0, + 0.2702407970164394, + 0.3603210626885859, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.14449868188239634, + 0.0, + 0.5628036176785827, + 0.14725298911798745, + 0.4805711943190545, + 0.045701602241024375, + 0.13923860434442759, + 0.2160192623268813, + 0.4168990378966555, + 0.14963197230827063 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BEWLIY10", + "mae": 0.06401026862085561, + "rmse": 0.08580685625356241, + "spearman_correlation": 0.9632626970495626, + "spearman_p_value": 7.623095978995157e-06, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.045040132836073235, + 0.4504013283607323, + 0.045040132836073235, + 0.1351203985082197, + 0.0, + 0.5404815940328788, + 0.3603210626885859, + 0.585521726868952, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.2025972525589168, + 0.024101682589389384, + 0.6197793417377397, + 0.04452838224824518, + 0.07381298625841737, + 0.0, + 0.6838527522049844, + 0.42769967508502305, + 0.7026919682975858, + 0.08265045937150717 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BEWLOE10", + "mae": 0.08255138821058046, + "rmse": 0.10111978807323993, + "spearman_correlation": 0.35527985620321373, + "spearman_p_value": 0.3137171409890705, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.0, + -0.045040132836073235, + 0.09008026567214647, + 0.045040132836073235, + 0.0, + 0.0, + 0.045040132836073235, + 0.045040132836073235, + -0.045040132836073235 + ], + "reference_energy_profile": [ + 0.05298867519013584, + 0.0, + 0.0962224395480007, + 0.1667726004961878, + 0.20803906361106783, + 0.006458943127654493, + 0.1285385392839089, + 0.011286674649454653, + 0.07356336363591254, + 0.059176799026317894 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BEXVOP", + "mae": 0.20897802291531248, + "rmse": 0.23219528011313242, + "spearman_correlation": 0.9725179925282851, + "spearman_p_value": 2.4142205298042814e-06, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.4504013283607323, + 0.7206421253771718, + -0.09008026567214647, + 0.3603210626885859, + 0.09008026567214647, + 0.3603210626885859, + 0.0, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.4098326324019581, + 0.741497281123884, + 0.9742332902969792, + 0.006553733488544822, + 0.5739384808111936, + 0.36719754338264465, + 0.6636152773862705, + 0.0, + 0.26153735257685184, + 0.38842141232453287 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BHMPET", + "mae": 0.34482155347332133, + "rmse": 0.4353127449185516, + "spearman_correlation": 0.9665698144513026, + "spearman_p_value": 5.248115668648554e-06, + "predicted_energy_profile": [ + 2.0268059776232956, + 2.3871270403118814, + 0.9908829223936111, + 2.6573678373283207, + 0.9458427895575379, + 0.0, + 1.7115250477707828, + -0.09008026567214647, + 0.9908829223936111, + 1.2160835865739772 + ], + "reference_energy_profile": [ + 2.631382617284544, + 2.8137987485388294, + 0.9301108953077346, + 3.4277969929389656, + 0.9746503725182265, + 0.0, + 2.4096023574238643, + 0.09318198857363313, + 1.3187275407835841, + 1.563857825472951 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BIBHID", + "mae": 0.39096074193065466, + "rmse": 0.47669634242279413, + "spearman_correlation": 0.7659609850368815, + "spearman_p_value": 0.009787039903408316, + "predicted_energy_profile": [ + 0.4504013283607323, + 1.351203985082197, + 0.9908829223936111, + 0.765682258213245, + 0.0, + 0.9008026567214646, + 0.6756019925410985, + 0.8107223910493182, + 0.9008026567214646, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.8978625916643068, + 2.1673870419617742, + 1.006503498996608, + 1.0737584063317627, + 0.0, + 1.5668549896217883, + 1.3246014731703326, + 0.9198284039739519, + 1.4740203488618135, + 0.9554527155123651 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BIBSEK", + "mae": 0.6377073826735491, + "rmse": 0.7932389354462801, + "spearman_correlation": 0.7987953376480265, + "spearman_p_value": 0.005579938273387352, + "predicted_energy_profile": [ + 0.3603210626885859, + -0.7206421253771718, + -0.3603210626885859, + 3.4230500955415657, + 0.0, + 0.18016053134429294, + 3.4230500955415657, + -0.5404815940328788, + 3.6032106268858586, + 0.0 + ], + "reference_energy_profile": [ + 1.0765627892687917, + 0.3836561134085059, + 0.969548677559942, + 3.499638811685145, + 0.4019712992012501, + 0.9536571884527802, + 3.9375345879234374, + 0.7789999796077609, + 3.7438520095311105, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BSBTHP", + "mae": 0.09490998620167375, + "rmse": 0.13009936491954588, + "spearman_correlation": 0.46231739501923746, + "spearman_p_value": 0.1785276569042687, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.0, + 0.18016053134429294, + 0.0, + 0.3603210626885859, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.005609087646007538, + 0.05707869865000248, + 0.09991121292114258, + 0.08116167690604925, + 0.1247228728607297, + 0.06455538235604763, + 0.38251442136242986, + 0.22008389700204134, + 0.20489673083648086, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BTHYDX", + "mae": 0.2676723423504356, + "rmse": 0.3019245408866387, + "spearman_correlation": 0.9726488698881034, + "spearman_p_value": 2.368934900638472e-06, + "predicted_energy_profile": [ + 0.045040132836073235, + -0.1351203985082197, + 0.5404815940328788, + 0.585521726868952, + 0.3603210626885859, + 0.9458427895575379, + 0.585521726868952, + 0.9908829223936111, + 0.0, + 1.4863243835904167 + ], + "reference_energy_profile": [ + 0.4622572197113186, + 0.37790148449130356, + 0.6441024930682033, + 0.900796701782383, + 0.6810285485116765, + 1.2296010713325813, + 0.819945091730915, + 1.2920093602733687, + 0.0, + 1.6738973929313943 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUDCUY", + "mae": 0.1543916503244194, + "rmse": 0.1780317939620437, + "spearman_correlation": 0.960490759014502, + "spearman_p_value": 1.016323588299959e-05, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.7206421253771718, + 0.585521726868952, + 0.6305618597050252, + 0.9458427895575379, + 0.5404815940328788, + 0.22520066418036616, + 0.0, + 0.585521726868952, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.7111836292315274, + 0.5016731731593609, + 0.3729285359149799, + 0.5582975678844377, + 0.7603432283503935, + 0.3728624045616016, + 0.24770128878299147, + 0.0, + 0.40673809812869877, + 0.5146543543087319 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUFXOP", + "mae": 0.4904097746190123, + "rmse": 0.6012538130889955, + "spearman_correlation": 0.8449887057152898, + "spearman_p_value": 0.002085796505334301, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.765682258213245, + 1.4412842507543435, + 0.1351203985082197, + -0.1351203985082197, + -0.3152809298525126, + 2.2520066418036615, + 1.1260033209018308, + 0.0, + 1.3061638522461239 + ], + "reference_energy_profile": [ + 0.5845741627272218, + 1.1257236876990646, + 1.8126475979806855, + 1.2672563618980348, + 0.06693122547585517, + 0.6397854337701574, + 2.8017990211956203, + 1.238225852837786, + 0.0, + 2.07813419518061 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUHNIB", + "mae": 0.15036215499182087, + "rmse": 0.18581949378188511, + "spearman_correlation": 0.8896375227527807, + "spearman_p_value": 0.0005669647218379623, + "predicted_energy_profile": [ + 0.3603210626885859, + 1.351203985082197, + 0.09008026567214647, + 1.2611237194100504, + 0.0, + 0.7206421253771718, + 0.09008026567214647, + 0.4504013283607323, + 0.09008026567214647, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.6797198397107422, + 1.2590721684973687, + 0.289495678152889, + 1.2333929718006402, + 0.0, + 0.45975575549528, + 0.11925092455931008, + 0.72440966963768, + 0.19055959326215088, + 0.43016176111996174 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUNFUL", + "mae": 0.25111036678731075, + "rmse": 0.3390076631203881, + "spearman_correlation": 0.9240164263936983, + "spearman_p_value": 0.00013295265816009046, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.0, + 0.045040132836073235, + 0.09008026567214647, + 1.3962441179182703, + 1.0809631880657575, + 0.045040132836073235, + 0.4504013283607323, + 1.936725711951149, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.1856939413701184, + 0.0, + 0.07207210490014404, + 0.024311471497640014, + 0.8101977310725488, + 0.5983989437227137, + 0.05938962515210733, + 0.21357850835192949, + 1.3395920538459904, + 0.16868228249950334 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUSNIM", + "mae": 0.8388544582119859, + "rmse": 1.0013902782426882, + "spearman_correlation": 0.8890413438919634, + "spearman_p_value": 0.0005788836137017757, + "predicted_energy_profile": [ + 0.0, + -1.0809631880657575, + 0.0, + 0.0, + -1.0809631880657575, + 4.684173814951616, + 5.044494877640202, + 3.9635316895744443, + 5.044494877640202, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.0, + 0.006313142832368612, + 0.3075266433879733, + 0.04562071803957224, + 0.05740800406783819, + 5.77732422715053, + 6.597931016236544, + 5.577884086873382, + 5.959309519268572, + 1.3546382333151996 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUTDID", + "mae": 0.10667067195897709, + "rmse": 0.14482096436228856, + "spearman_correlation": 0.9787279253249042, + "spearman_p_value": 8.73148286763855e-07, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.22520066418036616, + 0.3152809298525126, + 0.0, + 0.9458427895575379, + 1.7115250477707828, + 1.3061638522461239, + 1.171043453737904, + 0.3603210626885859, + 0.8557625238853914 + ], + "reference_energy_profile": [ + 0.3345788817387074, + 0.2586449837544933, + 0.3851949260570109, + 0.0, + 1.1678903193678707, + 1.9579513065400533, + 1.4699228700483218, + 1.4256818500580266, + 0.3851193619775586, + 0.8233815739513375 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUVYIA", + "mae": 1.0397998171190488, + "rmse": 1.7272586353824988, + "spearman_correlation": 0.743916268649307, + "spearman_p_value": 0.013627561508064356, + "predicted_energy_profile": [ + 0.18016053134429294, + 9.728668692591818, + 0.18016053134429294, + 9.548508161247526, + 0.7206421253771718, + 0.0, + 11.890595068723334, + -0.18016053134429294, + 0.5404815940328788, + 0.0 + ], + "reference_energy_profile": [ + 0.13360648462548852, + 5.922999567585066, + 0.16883444436825812, + 6.177603035233915, + 0.03676491603255272, + 0.0, + 10.066903837490827, + 0.11084930575452745, + 0.21484658331610262, + 0.03933049808256328 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BUYZIE", + "mae": 0.5105636121732491, + "rmse": 0.5547621933252901, + "spearman_correlation": 0.7294866524160775, + "spearman_p_value": 0.016646879953377037, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.3603210626885859, + 0.4504013283607323, + 0.4053611955246591, + 0.2702407970164394, + -0.1351203985082197, + 0.0, + 0.5404815940328788, + 0.3152809298525126, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 1.0618874337524176, + 0.9318250416545197, + 1.0518357403343543, + 1.047783914837055, + 0.7671064219903201, + 0.18201076763216406, + 0.0, + 1.234340706258081, + 0.8027440053410828, + 0.818590325769037 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BZAPCX10", + "mae": 0.08418854200815226, + "rmse": 0.0988435829767125, + "spearman_correlation": 0.6341581306518683, + "spearman_p_value": 0.04893541016356011, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.0, + 0.4053611955246591, + 0.4053611955246591, + 0.18016053134429294, + 0.045040132836073235, + 0.49544146119680554, + 0.1351203985082197, + 0.3152809298525126, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.22054214600939304, + 0.0, + 0.28826748533174396, + 0.32935504300985485, + 0.3452176861464977, + 0.010605710791423917, + 0.4745456442469731, + 0.29227398452349007, + 0.22007808834314346, + 0.2790181104792282 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_BZAPUC20", + "mae": 0.07695407844145737, + "rmse": 0.09091658701207092, + "spearman_correlation": 0.8026067687913557, + "spearman_p_value": 0.005194545988500761, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.3152809298525126, + 0.18016053134429294, + 0.09008026567214647, + 0.2702407970164394, + 0.2702407970164394, + 0.18016053134429294, + 0.1351203985082197, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.0, + 0.04035819333512336, + 0.20579777052626014, + 0.11513032659422606, + 0.03357655671425164, + 0.18007055285852402, + 0.23542412871029228, + 0.031862259143963456, + 0.11985246650874615, + 0.024952141800895333 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CABCUD", + "mae": 0.17049576858543453, + "rmse": 0.21397978878753757, + "spearman_correlation": 0.6878359394287946, + "spearman_p_value": 0.027915724131863443, + "predicted_energy_profile": [ + 0.0, + 0.9908829223936111, + 0.9908829223936111, + 1.171043453737904, + 0.6305618597050252, + 0.9008026567214646, + 0.9908829223936111, + 0.3603210626885859, + 1.8916855791150757, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.0, + 0.8620396672049537, + 1.30209448793903, + 0.9328128362540156, + 1.0513944606063887, + 0.7066995908971876, + 1.0077550315763801, + 0.37784131756052375, + 2.1038567887153476, + 0.8257099151378497 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CAFGIZ", + "mae": 0.27817615663201745, + "rmse": 0.32721492030086674, + "spearman_correlation": 0.1951075189460849, + "spearman_p_value": 0.5890814681259419, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.0, + 0.3603210626885859, + 0.0, + 0.18016053134429294, + -0.18016053134429294, + -0.18016053134429294, + -0.18016053134429294, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.621097513474524, + 0.36751379584893584, + 0.3100276072509587, + 0.0, + 0.4044202766381204, + 0.2192830601707101, + 0.3808022141456604, + 0.14059643168002367, + 0.08106857165694237, + 0.3185023278929293 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CAGXEN", + "mae": 0.4432358113135222, + "rmse": 0.5361391859092093, + "spearman_correlation": -0.9004397752522403, + "spearman_p_value": 0.00038059896327458223, + "predicted_energy_profile": [ + -0.045040132836073235, + -0.22520066418036616, + -0.22520066418036616, + -0.22520066418036616, + -0.22520066418036616, + -0.18016053134429294, + 0.045040132836073235, + 0.0, + 0.09008026567214647, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.3276481726206839, + 0.4986662387382239, + 0.5180898287799209, + 0.5717659563524649, + 0.3767753572901711, + 0.4847897094441578, + 0.09427500900346786, + 0.0, + 0.07630053348839283, + 0.3755246549844742 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CALLEG", + "mae": 0.1143138346477022, + "rmse": 0.13128849209566498, + "spearman_correlation": 0.5048713746045669, + "spearman_p_value": 0.13666147616540328, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.2702407970164394, + 0.4504013283607323, + 0.2702407970164394, + 0.3603210626885859, + 0.0, + 0.3603210626885859, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.15485168690793216, + 0.10529276833403856, + 0.23153561679646373, + 0.09513243671972305, + 0.2081481140339747, + 0.0, + 0.419552544481121, + 0.041374555323272943, + 0.22692528157494962, + 0.25203251047059894 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CANPUC", + "mae": 0.14659840436294394, + "rmse": 0.20037789664733618, + "spearman_correlation": 0.5940401295066863, + "spearman_p_value": 0.07016314998583559, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.5404815940328788, + 0.3603210626885859, + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.0, + 0.5404815940328788, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.6258845198899508, + 0.5348750622943044, + 0.49866759963333607, + 0.449941236525774, + 0.1569008892402053, + 0.0, + 0.5697554391808808, + 0.2880095806904137, + 0.4912952878512442, + 0.3969574384391308 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CARNID", + "mae": 0.07400481994887328, + "rmse": 0.08982569464432723, + "spearman_correlation": 0.8908119038783117, + "spearman_p_value": 0.0005440126720114163, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.1351203985082197, + 0.1351203985082197, + 0.3152809298525126, + 0.1351203985082197, + 0.4053611955246591, + 0.0, + 0.22520066418036616, + 0.3152809298525126, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.06748446077108383, + 0.10491106298286468, + 0.09907880052924156, + 0.1804923954186961, + 0.09763947012834251, + 0.27714831475168467, + 0.0, + 0.18847460648976266, + 0.16715932451188564, + 0.14940947538707405 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CATXIE", + "mae": 0.057167033163411, + "rmse": 0.07239320330743526, + "spearman_correlation": 0.9108770332470622, + "spearman_p_value": 0.000247580323683572, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.045040132836073235, + 0.18016053134429294, + 0.0, + 0.49544146119680554, + 0.3603210626885859, + 0.09008026567214647, + 0.0, + 0.0, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.0889024178031832, + 0.07947458687704057, + 0.22762233356479555, + 0.09996233636047691, + 0.49756977579090744, + 0.32636810292024165, + 0.20181620470248163, + 0.0, + 0.05557709780987352, + 0.277675541350618 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CAVNUI", + "mae": 0.15855019160253025, + "rmse": 0.19906773963388702, + "spearman_correlation": 0.9634325446441845, + "spearman_p_value": 7.484641255317349e-06, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.585521726868952, + 2.522247438820101, + 0.22520066418036616, + 0.1351203985082197, + 2.522247438820101, + 0.18016053134429294, + 0.2702407970164394, + 0.2702407970164394, + 0.0 + ], + "reference_energy_profile": [ + 0.8688015493098646, + 0.48267050087451935, + 2.135352141223848, + 0.31603803066536784, + 0.17706379550509155, + 2.1957416982622817, + 0.12643862783443183, + 0.4795911073451862, + 0.49547804764006287, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CBMHZP", + "mae": 1.0312783330664985, + "rmse": 1.2632615939854397, + "spearman_correlation": 1.0, + "spearman_p_value": 0.0, + "predicted_energy_profile": [ + 5.404815940328788, + 11.98067533439548, + 0.4504013283607323, + 10.088989755280403, + 0.0, + 9.818748958263965 + ], + "reference_energy_profile": [ + 6.04959010775201, + 13.599195229820907, + 0.10962349665351212, + 11.915584889240563, + 0.0, + 11.575751928146929 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CBSTHP", + "mae": 0.08393867884658619, + "rmse": 0.11843659161222934, + "spearman_correlation": 0.9723448696087954, + "spearman_p_value": 2.475111815406374e-06, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.3603210626885859, + 0.5404815940328788, + 0.3603210626885859, + 0.0, + 0.5404815940328788, + 0.18016053134429294, + 0.5404815940328788, + 0.7206421253771718, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.9759055878967047, + 0.34192517516203225, + 0.6911724780220538, + 0.35941002098843455, + 0.0, + 0.6490205817390233, + 0.2021544931922108, + 0.4804517515003681, + 0.7575647099874914, + 0.9072822614107281 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CBZHYX", + "mae": 0.5787680329877946, + "rmse": 0.6137040276939757, + "spearman_correlation": 0.917469804271967, + "spearman_p_value": 0.00018355073413591668, + "predicted_energy_profile": [ + 1.7115250477707828, + 1.8016053134429293, + 1.7115250477707828, + 1.351203985082197, + 1.8016053134429293, + 0.0, + 1.4412842507543435, + 1.4412842507543435, + 1.53136451642649, + 1.8916855791150757 + ], + "reference_energy_profile": [ + 0.9418154617305845, + 1.1953098552767187, + 1.1042103555519134, + 0.8121100850403309, + 1.1792921740561724, + 0.0, + 0.7577080281917006, + 0.8207643919158727, + 0.7879044304136187, + 1.296288192505017 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CEJTIU", + "mae": 0.1009488762248684, + "rmse": 0.1355536229129184, + "spearman_correlation": 0.8170883606475996, + "spearman_p_value": 0.003902035832454979, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.8107223910493182, + 0.8107223910493182, + 0.1351203985082197, + 0.0, + 0.6305618597050252, + 0.18016053134429294, + 0.4504013283607323, + 0.1351203985082197, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.29391430132091045, + 0.5199006065959111, + 0.8650837239110842, + 0.31688592524733394, + 0.0, + 0.6217638291418552, + 0.2989930323092267, + 0.3550000631948933, + 0.13995765428990126, + 0.03693635982926935 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CEKNOV", + "mae": 0.13471061548827146, + "rmse": 0.16085031335467131, + "spearman_correlation": 0.5662208585049305, + "spearman_p_value": 0.08793963810348085, + "predicted_energy_profile": [ + -0.045040132836073235, + 0.045040132836073235, + -0.1351203985082197, + 0.045040132836073235, + 0.0, + 0.09008026567214647, + 0.0, + 0.18016053134429294, + 0.0, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.12278785102535039, + 0.10412379470653832, + 0.12298240966629237, + 0.1626737475162372, + 0.0, + 0.3295990782789886, + 0.1251258070115, + 0.3284829497570172, + 0.22709424037020653, + 0.13072359061334282 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CELDEC", + "mae": 0.0897221229325839, + "rmse": 0.10779952457318326, + "spearman_correlation": 0.7454545454545454, + "spearman_p_value": 0.013330146315440054, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.4504013283607323, + 0.3603210626885859, + 0.6305618597050252, + 0.3152809298525126, + 0.585521726868952, + 0.2702407970164394, + 0.4053611955246591, + 0.49544146119680554 + ], + "reference_energy_profile": [ + 0.0, + 0.30870324571151286, + 0.2668793225893751, + 0.19483136164490134, + 0.7297918574186042, + 0.32237860234454274, + 0.560380365466699, + 0.3654374150792137, + 0.5160180574748665, + 0.5777857577195391 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CELXOG", + "mae": 0.08513624284217315, + "rmse": 0.11537253904604869, + "spearman_correlation": 0.9756278933105668, + "spearman_p_value": 1.4989656502286886e-06, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.7206421253771718, + 0.585521726868952, + 0.8557625238853914, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.1351203985082197, + 0.0, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.7731721308082342, + 0.6705062902765349, + 0.48102909175213426, + 0.917252135113813, + 0.09092302923090756, + 0.2300961115397513, + 0.4804070296231657, + 0.18775999324861914, + 0.0, + 0.4365322097437456 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CENNIS", + "mae": 0.2739928268505, + "rmse": 0.34934904385627974, + "spearman_correlation": 0.9075630385563791, + "spearman_p_value": 0.0002853342567491928, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.7206421253771718, + 0.18016053134429294, + 1.8016053134429293, + 0.0, + 0.0, + 0.9008026567214646, + 0.9008026567214646, + 0.5404815940328788, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.4919409044086933, + 0.37744873156771064, + 0.4266661140136421, + 1.9790222384035587, + 0.010470642242580652, + 0.0, + 1.7050359980203211, + 0.5728210806846619, + 0.32478943979367614, + 0.3349086930975318 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CETZOQ", + "mae": 0.7073702276084466, + "rmse": 0.7507062334883136, + "spearman_correlation": 0.9085534756454651, + "spearman_p_value": 0.000273636600572597, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + -0.18016053134429294, + 0.045040132836073235, + 0.3603210626885859, + -0.4053611955246591, + 0.22520066418036616, + 0.18016053134429294, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 1.227146498276852, + 0.0, + 0.6455168650718406, + 0.7522576552582905, + 1.2723759316140786, + 0.3849434485891834, + 0.8983668019063771, + 0.923255734029226, + 0.6956429480342194, + 0.9497983858454973 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CEVTUS", + "mae": 0.08900491981316891, + "rmse": 0.10778392261725815, + "spearman_correlation": 0.8440722199302098, + "spearman_p_value": 0.0021330756982356454, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.045040132836073235, + 0.09008026567214647, + 0.0, + 0.3603210626885859, + 0.4504013283607323, + 0.09008026567214647, + 0.2702407970164394, + 0.0, + -0.045040132836073235 + ], + "reference_energy_profile": [ + 0.2841785739874467, + 0.25014803058002144, + 0.18637727038003504, + 0.10755522374529392, + 0.2736015605041757, + 0.3967150532407686, + 0.07967283483594656, + 0.15935481991618872, + 0.0, + 0.00812699948437512 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CEWFUF", + "mae": 0.2509175352027915, + "rmse": 0.30811222168787505, + "spearman_correlation": 0.48304589153964794, + "spearman_p_value": 0.15729177919371898, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.585521726868952, + 0.7206421253771718, + 0.0, + 0.7206421253771718, + 0.7206421253771718, + 1.0359230552296843, + 0.8107223910493182, + 0.585521726868952, + 0.6756019925410985 + ], + "reference_energy_profile": [ + 0.9738334662979469, + 0.8249599799746647, + 1.2563978034304455, + 0.0, + 0.7375195279018953, + 1.0674807920586318, + 1.500337041914463, + 0.8239837483270094, + 0.9071293597808108, + 0.9933930264087394 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CFBPBI", + "mae": 1.1157705709894654, + "rmse": 1.2471482392701667, + "spearman_correlation": 0.8303030303030302, + "spearman_p_value": 0.002940227023279509, + "predicted_energy_profile": [ + 3.9635316895744443, + 0.0, + -0.9008026567214646, + -0.3603210626885859, + 4.413933017935177, + 0.3603210626885859, + -0.7206421253771718, + -0.9908829223936111, + 0.5404815940328788, + 1.4412842507543435 + ], + "reference_energy_profile": [ + 5.34435078734532, + 0.0, + 0.4719055036548525, + 0.9652404231019318, + 5.795107402605936, + 1.9328996017575264, + 0.4514736037235707, + 0.4018207041081041, + 2.0603318403009325, + 1.4814786911010742 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIBPEI", + "mae": 0.128299937348706, + "rmse": 0.14399489506822843, + "spearman_correlation": 0.8247129895615292, + "spearman_p_value": 0.003323343162950691, + "predicted_energy_profile": [ + 3.3780099627054923, + 3.873451423902298, + 3.6032106268858586, + 0.045040132836073235, + 0.0, + -0.045040132836073235, + -0.09008026567214647, + 0.0, + 0.0, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 3.2467922096839175, + 3.8212553184712306, + 3.511012671631761, + 0.20345939800608903, + 0.1706330960150808, + 0.18804712709970772, + 0.09629495209082961, + 0.09690137475263327, + 0.0, + 0.07189108047168702 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIBPOS", + "mae": 0.28499531809670636, + "rmse": 0.34952045812194565, + "spearman_correlation": 0.4863244349440517, + "spearman_p_value": 0.15407996514663633, + "predicted_energy_profile": [ + 0.09008026567214647, + -0.09008026567214647, + 0.09008026567214647, + 0.22520066418036616, + -0.3152809298525126, + 0.0, + -0.3603210626885859, + -0.045040132836073235, + 0.3603210626885859, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.36899712192825973, + 0.35667005844879895, + 0.46435500402003527, + 0.34781797998584807, + 0.2957975098397583, + 0.0, + 0.20468229905236512, + 0.23826346162240952, + 0.4769476796500385, + 0.2315424649277702 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIDSIR", + "mae": 0.13293418579095928, + "rmse": 0.15027206439999427, + "spearman_correlation": 0.9329441729782294, + "spearman_p_value": 8.153458641949319e-05, + "predicted_energy_profile": [ + 0.8557625238853914, + 0.0, + 2.0718461104593686, + 2.4321671731479544, + 0.9458427895575379, + 1.1260033209018308, + 0.9458427895575379, + 1.53136451642649, + 0.8557625238853914, + 1.6664849149347096 + ], + "reference_energy_profile": [ + 0.9331841260427609, + 0.0, + 2.303347327746451, + 2.532786891097203, + 0.8916673782514408, + 1.2738246514927596, + 0.7532930044690147, + 1.6802248471649364, + 0.6925573495682329, + 1.453297626459971 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIHFAA", + "mae": 0.12831233088731456, + "rmse": 0.1644512443978232, + "spearman_correlation": 0.6659034293502931, + "spearman_p_value": 0.035552270160944026, + "predicted_energy_profile": [ + 5.494896206000934, + 2.342086907475808, + -0.09008026567214647, + 0.0, + 2.161926376131515, + 0.0, + 0.0, + 0.0, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 5.37257077137474, + 2.6435094194021076, + 0.2396782188443467, + 0.0726750825997442, + 2.321653491118923, + 0.06641204294282943, + 0.11984787450637668, + 0.046576650463975966, + 0.1544583779759705, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIHJAE", + "mae": 0.5259705612669336, + "rmse": 0.6202530973023016, + "spearman_correlation": 0.725623245649734, + "spearman_p_value": 0.01752805648834257, + "predicted_energy_profile": [ + 0.0, + 1.2611237194100504, + 1.171043453737904, + 0.18016053134429294, + 0.3603210626885859, + 0.0, + 0.9008026567214646, + 0.09008026567214647, + 1.2611237194100504, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.0, + 1.0480475686490536, + 1.7482457190053537, + 1.2876213773852214, + 1.3127719867043197, + 0.19998898508492857, + 1.4474725484615192, + 0.8664753566263244, + 1.6901594323571771, + 1.2681481369072571 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIJFEG", + "mae": 0.536218166954202, + "rmse": 0.6745461443564295, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.0, + 0.09008026567214647, + 2.6123277044922477, + 0.8557625238853914, + 1.6214447820986364, + 2.6573678373283207, + 0.5404815940328788, + 1.936725711951149, + 2.0718461104593686 + ], + "reference_energy_profile": [ + 1.0363396191969514, + 0.0, + 0.07116068946197629, + 3.751266922103241, + 1.6187446403782815, + 2.3768297834321856, + 3.6217969165882096, + 0.65789745002985, + 2.347673258627765, + 3.039392158272676 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIJVAS", + "mae": 1.0224116572826165, + "rmse": 1.1995015451911029, + "spearman_correlation": 0.9329441729782294, + "spearman_p_value": 8.153458641949319e-05, + "predicted_energy_profile": [ + 1.2611237194100504, + 1.351203985082197, + 3.873451423902298, + 1.351203985082197, + 1.0809631880657575, + 0.0, + 4.053611955246591, + -0.6305618597050252, + 1.8916855791150757, + 1.2611237194100504 + ], + "reference_energy_profile": [ + 2.8055635450873524, + 2.651388276950456, + 4.056504462379962, + 3.119222449604422, + 2.65117084258236, + 0.0, + 4.283585530123673, + 0.1961075597209856, + 3.177041184506379, + 2.7773384174797684 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIPXEE", + "mae": 0.06673517696147643, + "rmse": 0.10374753749370504, + "spearman_correlation": 0.8026067687913557, + "spearman_p_value": 0.005194545988500761, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.18016053134429294, + 0.5404815940328788, + 0.0, + 0.4504013283607323, + 0.4504013283607323, + 0.2702407970164394, + 0.4504013283607323, + 0.2702407970164394, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.39105068566277623, + 0.20495956356171519, + 0.640292935189791, + 0.0, + 0.6733353055315092, + 0.41885618958622217, + 0.2437097643269226, + 0.4495222895639017, + 0.2898128622910008, + 0.3299310734728351 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIXFIY", + "mae": 0.3995238408016063, + "rmse": 0.43076084543328763, + "spearman_correlation": 0.2819141839907698, + "spearman_p_value": 0.43003140757942354, + "predicted_energy_profile": [ + -0.5404815940328788, + -0.18016053134429294, + -0.18016053134429294, + -0.18016053134429294, + -0.18016053134429294, + -0.18016053134429294, + -0.3603210626885859, + -0.3603210626885859, + 0.0, + -0.3603210626885859 + ], + "reference_energy_profile": [ + 0.08046040078625083, + 0.12713386677205563, + 0.39961106376722455, + 0.1729740402661264, + 0.2090793438255787, + 0.2840602630749345, + 0.049118956085294485, + 0.05838177539408207, + 0.0, + 0.09217125922441483 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CIXTOS", + "mae": 1.0273185759432315, + "rmse": 1.4815594839935182, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 8.287384441837474, + 8.64770550452606, + 1.5764046492625632, + 1.8466454462790025, + 1.3061638522461239, + 0.0, + 0.7206421253771718, + 4.143692220918737, + 0.045040132836073235, + 1.1260033209018308 + ], + "reference_energy_profile": [ + 8.019238422508352, + 8.021762595046312, + 2.9126422732369974, + 5.402132468414493, + 2.829895664937794, + 0.0, + 0.6059584574541077, + 6.160834487876855, + 0.8544748253189027, + 1.148383065359667 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CLPHAC", + "mae": 0.11518744196153925, + "rmse": 0.16645800976140487, + "spearman_correlation": 0.8458240563416595, + "spearman_p_value": 0.002043366800971777, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.9008026567214646, + 0.09008026567214647, + 0.09008026567214647, + 0.6305618597050252, + 0.2702407970164394, + 0.3603210626885859, + 0.3603210626885859, + 0.0, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.4205950730247423, + 1.2832240174757317, + 0.32112164061982185, + 0.09801983449142426, + 0.8727149456972256, + 0.3206945061683655, + 0.28443464753217995, + 0.338157449150458, + 0.0, + 0.1906995160970837 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CLPNXA", + "mae": 0.5380544905158213, + "rmse": 0.7571622553088942, + "spearman_correlation": 0.8267515394048879, + "spearman_p_value": 0.0031797140860104173, + "predicted_energy_profile": [ + 2.342086907475808, + 0.3603210626885859, + 0.3603210626885859, + 5.044494877640202, + 0.0, + 0.2702407970164394, + -0.5404815940328788, + 2.882568501508687, + 4.864334346295909, + 3.873451423902298 + ], + "reference_energy_profile": [ + 3.9197532904800028, + 0.255492168944329, + 0.47295118658803403, + 5.7041223822161555, + 0.0, + 0.49294414976611733, + 0.9320272111799568, + 3.4855781230144203, + 4.492623650934547, + 4.129310949007049 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CLPSAM", + "mae": 0.3616958113645481, + "rmse": 0.4186546816693981, + "spearman_correlation": 0.8379557545683965, + "spearman_p_value": 0.00246867175078354, + "predicted_energy_profile": [ + 1.171043453737904, + 0.9008026567214646, + 0.0, + 0.7206421253771718, + 0.8107223910493182, + 1.351203985082197, + 0.9008026567214646, + 1.0809631880657575, + 0.8107223910493182, + 1.171043453737904 + ], + "reference_energy_profile": [ + 0.6167386466404423, + 0.3796698433579877, + 0.0, + 0.25609626434743404, + 0.4480411959812045, + 0.7505701285554096, + 0.8669440195662901, + 0.5800808158237487, + 0.3693095821654424, + 1.0335376914590597 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CLPTBU", + "mae": 0.14939825903327836, + "rmse": 0.17347111762828055, + "spearman_correlation": 0.9387209722839688, + "spearman_p_value": 5.7269866514358534e-05, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.4504013283607323, + 0.2702407970164394, + 0.3603210626885859, + 0.2702407970164394, + 0.8107223910493182, + 0.0, + 0.9908829223936111, + 0.9908829223936111, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.6363761867396533, + 0.6248075029579923, + 0.3269870405783877, + 0.5160151745658368, + 0.5835855138720945, + 1.0332695078104734, + 0.0, + 1.1425192216411233, + 1.0353826929349452, + 0.5494543612003326 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CMANPQ", + "mae": 0.4754231305793118, + "rmse": 0.5288517033437906, + "spearman_correlation": 0.7112494861056756, + "spearman_p_value": 0.021090925985548816, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.8107223910493182, + -0.18016053134429294, + 0.3603210626885859, + -0.09008026567214647, + 0.09008026567214647, + 0.5404815940328788, + -0.18016053134429294, + -0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 0.7017589728347957, + 1.4876978653483093, + 0.1660972572863102, + 0.8657578290440142, + 0.4207640279782936, + 0.35163983469828963, + 0.9829051487613469, + 0.5599410379072651, + 0.3887127856723964, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CMAPTX", + "mae": 0.5894795072479716, + "rmse": 0.700449860074832, + "spearman_correlation": -0.135400640077266, + "spearman_p_value": 0.7091817589716367, + "predicted_energy_profile": [ + 0.0, + 1.171043453737904, + 1.171043453737904, + -0.09008026567214647, + 0.9908829223936111, + -0.18016053134429294, + -0.18016053134429294, + 1.351203985082197, + 1.4412842507543435, + 1.171043453737904 + ], + "reference_energy_profile": [ + 0.0, + 1.3521515500033274, + 1.305119156371802, + 1.0705312428763136, + 1.5044543487019837, + 0.8771443021250889, + 0.7697283021407202, + 0.676685489481315, + 0.7273213223088533, + 0.66129020601511 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CMPEPI", + "mae": 0.06186592159345394, + "rmse": 0.07857062081263828, + "spearman_correlation": 0.87806510397951, + "spearman_p_value": 0.0008326922557953443, + "predicted_energy_profile": [ + 0.0, + 0.09008026567214647, + 0.49544146119680554, + 0.22520066418036616, + 0.3152809298525126, + -0.09008026567214647, + 0.045040132836073235, + 0.0, + 0.3603210626885859, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.05905616475502029, + 0.0927052226033993, + 0.6195099632022902, + 0.1815356413135305, + 0.4323492221883498, + 0.04565850552171469, + 0.129827874887269, + 0.0, + 0.32252816477557644, + 0.03118326695403084 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CMSMOC", + "mae": 0.2711091449924846, + "rmse": 0.3580663979995287, + "spearman_correlation": 0.7987953376480265, + "spearman_p_value": 0.005579938273387352, + "predicted_energy_profile": [ + 0.6305618597050252, + 4.72921394778769, + 4.774254080623763, + 4.59409354927947, + 0.765682258213245, + 4.59409354927947, + 4.774254080623763, + 1.3061638522461239, + 0.0, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.5384727539494634, + 3.913222089642659, + 4.985110422945581, + 5.030712704290636, + 0.5317697618156672, + 5.013293588417582, + 4.90488113288302, + 0.9528257317142561, + 0.0, + 0.026582852471619844 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CMXPMB", + "mae": 0.06700182142486624, + "rmse": 0.08028807928314903, + "spearman_correlation": 0.6258139815226458, + "spearman_p_value": 0.05293998593783663, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.1351203985082197, + 0.1351203985082197, + 0.2702407970164394, + -0.045040132836073235, + 0.4504013283607323, + -0.045040132836073235, + 0.0, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.21255338692571968, + 0.10431277356110513, + 0.0709989049937576, + 0.1676484663039446, + 0.04145263263490051, + 0.4171346148941666, + 0.09972935088444501, + 0.024366876226849854, + 0.0, + 0.0289524607360363 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CMXPYO", + "mae": 0.5027939605822376, + "rmse": 0.5520139844227879, + "spearman_correlation": 0.9108770332470622, + "spearman_p_value": 0.000247580323683572, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.1351203985082197, + 0.1351203985082197, + 0.2702407970164394, + -0.045040132836073235, + 0.4053611955246591, + 0.1351203985082197, + 0.0, + -0.09008026567214647, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.8420516531914473, + 0.5922342906706035, + 0.6890687069389969, + 0.9837002371205017, + 0.47162219567690045, + 0.8691989303333685, + 0.784102366771549, + 0.0, + 0.13856577046681195, + 1.0986797054065391 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CNBPCT", + "mae": 0.8755401296791252, + "rmse": 1.1858595800770324, + "spearman_correlation": -0.16001893827313254, + "spearman_p_value": 0.6587848870210906, + "predicted_energy_profile": [ + -1.0809631880657575, + 0.7206421253771718, + -0.3603210626885859, + 0.7206421253771718, + 0.0, + 0.5404815940328788, + -1.0809631880657575, + -0.9008026567214646, + 0.7206421253771718, + 1.4412842507543435 + ], + "reference_energy_profile": [ + 0.6121531040407717, + 1.166852531954646, + 0.9892842918634415, + 0.7789126285351813, + 0.0, + 0.5637429538182914, + 0.86797677539289, + 1.2961350600235164, + 0.2593657416291535, + 0.8635009340941906 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CNINDO", + "mae": 0.1530463376996002, + "rmse": 0.1864587108727926, + "spearman_correlation": 0.7500139429824981, + "spearman_p_value": 0.012475320838889702, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.0, + 0.2702407970164394, + 0.045040132836073235, + 0.22520066418036616, + 0.18016053134429294, + -0.045040132836073235, + 0.3152809298525126, + 0.0, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.09034127532504499, + 0.0, + 0.4325465444708243, + 0.37638551462441683, + 0.21129630610812455, + 0.42117863427847624, + 0.1669707524124533, + 0.4093991977861151, + 0.16769970499444753, + 0.5335226024035364 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COCHOL", + "mae": 0.6084516100198721, + "rmse": 0.7092300694858498, + "spearman_correlation": 0.8909090909090909, + "spearman_p_value": 0.0005421442248338668, + "predicted_energy_profile": [ + 0.8107223910493182, + 1.0809631880657575, + 2.522247438820101, + 0.9008026567214646, + 0.0, + 2.702407970164394, + 3.06272903285298, + 1.6214447820986364, + 1.8916855791150757, + 3.513130361213712 + ], + "reference_energy_profile": [ + 0.017236283514648676, + 1.555566281778738, + 1.5245257437927648, + 1.0388146577170119, + 0.0, + 1.5585884847678244, + 2.6160891548497602, + 0.5939485166454688, + 2.2956880144774914, + 2.854395222500898 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CODYUP10", + "mae": 0.12259831925979163, + "rmse": 0.14674637512660596, + "spearman_correlation": 0.8739495859532623, + "spearman_p_value": 0.0009460263190178068, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.3603210626885859, + 0.3603210626885859, + 0.09008026567214647, + 0.5404815940328788, + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.3603210626885859, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.6531623582122847, + 0.5935787134803832, + 0.42920355359092355, + 0.2784372369060293, + 0.4969703599344939, + 0.37048208620399237, + 0.35906341043300927, + 0.0, + 0.33409163006581366, + 0.8070427075726911 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COFHIO10", + "mae": 0.15692867983869535, + "rmse": 0.18431364955295423, + "spearman_correlation": 0.9723448696087954, + "spearman_p_value": 2.475111815406374e-06, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.0, + 0.0, + 0.09008026567214647, + 0.2702407970164394, + 0.2702407970164394, + 0.2702407970164394, + 0.3603210626885859, + 0.09008026567214647, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.23201121191959828, + 0.0, + 0.011449918150901794, + 0.2612333819270134, + 0.5588562352349982, + 0.5489185766782612, + 0.43083573901094496, + 0.6281543837394565, + 0.2326573309255764, + 0.2866148028988391 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COKBOT", + "mae": 0.17455666042462287, + "rmse": 0.2550157529816898, + "spearman_correlation": 0.4800568148193976, + "spearman_p_value": 0.16025492314552428, + "predicted_energy_profile": [ + 0.0, + 0.0, + -0.2702407970164394, + 2.4321671731479544, + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.18016053134429294, + -0.09008026567214647, + 2.342086907475808 + ], + "reference_energy_profile": [ + 0.05807229958008975, + 0.03182986774481833, + 0.3757725468603894, + 2.1535242891404778, + 0.22763241571374238, + 0.0, + 0.03976419731043279, + 0.2466851157369092, + 0.07236318639479578, + 2.0279149533016607 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COKSUQ", + "mae": 0.6261548482409676, + "rmse": 0.681521166790475, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 6.6659396597388385, + 0.0, + 3.7833711582301515, + 5.044494877640202, + 5.765137003017374, + 8.37746470750962, + 5.85521726868952, + 8.107223910493182, + 4.684173814951616, + 5.314735674656641 + ], + "reference_energy_profile": [ + 7.465810762369074, + 0.0, + 4.781677117105573, + 5.830959870130755, + 6.551432478823699, + 9.192087615490891, + 6.256538183661178, + 8.629653153009713, + 5.189273982541636, + 5.961873394204304 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COKTAX", + "mae": 0.26678088018934376, + "rmse": 0.3499301783543942, + "spearman_correlation": 0.3364055948997212, + "spearman_p_value": 0.3418897733090189, + "predicted_energy_profile": [ + 0.0, + 0.3603210626885859, + 0.0, + -0.4504013283607323, + 0.3603210626885859, + 0.09008026567214647, + 0.9908829223936111, + -0.6305618597050252, + 0.2702407970164394, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.10365652677137405, + 0.029954849393106997, + 0.0, + 0.08172972616739571, + 0.21563169301953167, + 0.14897555520292372, + 0.4600505067501217, + 0.04711100610438734, + 0.04146383434999734, + 0.029292161692865193 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COTXUE", + "mae": 0.38279363067302075, + "rmse": 0.4569935876735603, + "spearman_correlation": 0.9052368735483408, + "spearman_p_value": 0.00031424878658293105, + "predicted_energy_profile": [ + 2.161926376131515, + 0.22520066418036616, + 0.4053611955246591, + 0.0, + -0.045040132836073235, + 0.49544146119680554, + 0.0, + 1.3962441179182703, + -0.045040132836073235, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 2.04491552663967, + 0.8381262845359743, + 1.1151297739706933, + 0.0, + 0.10064386180602014, + 1.0692578587913886, + 0.27351770689710975, + 1.6907379407202825, + 0.30850561207626015, + 0.9723742557689548 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COVXIU", + "mae": 0.12778166737324598, + "rmse": 0.15306060402171268, + "spearman_correlation": 0.9725179925282851, + "spearman_p_value": 2.4142205298042814e-06, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.7206421253771718, + 0.8107223910493182, + 0.09008026567214647, + 0.5404815940328788, + 0.7206421253771718, + 0.18016053134429294, + 0.0, + 0.2702407970164394, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.8099486449500546, + 0.9763674762798473, + 0.9651254891650751, + 0.15355697623454034, + 0.5833200177876279, + 0.8825165305752307, + 0.3302773570176214, + 0.0, + 0.3888316152151674, + 0.3315647874260321 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COYHUT10", + "mae": 0.8702901764451472, + "rmse": 0.9438922605359833, + "spearman_correlation": 0.8303030303030302, + "spearman_p_value": 0.002940227023279509, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.0, + 0.7206421253771718, + 2.6123277044922477, + 0.3603210626885859, + 0.9908829223936111, + 0.09008026567214647, + 0.6305618597050252, + 0.8107223910493182, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 1.3086699433624744, + 0.0, + 1.779039429151453, + 3.2387770750792697, + 1.1901005284162238, + 1.6186841308372095, + 1.0007468638941646, + 1.6597602289402857, + 1.9040496551897377, + 1.308692506630905 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COYPIP", + "mae": 0.1704538059116471, + "rmse": 0.20744272135841849, + "spearman_correlation": 0.6801366469951892, + "spearman_p_value": 0.030454139730343315, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.0, + -0.09008026567214647, + 0.2702407970164394, + 0.2702407970164394, + 0.2702407970164394, + 0.0, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.489791511092335, + 0.18052646610885859, + 0.2715590561274439, + 0.16221697092987597, + 0.2584667115006596, + 0.494537471793592, + 0.4334732855204493, + 0.19795404537580907, + 0.09326702635735273, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COYTOZ", + "mae": 0.2978228380903791, + "rmse": 0.3671727626489717, + "spearman_correlation": 0.7278593780557606, + "spearman_p_value": 0.017014186382199224, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.5404815940328788, + 0.6305618597050252, + 1.2611237194100504, + 0.0, + 1.0809631880657575, + -0.18016053134429294, + 0.5404815940328788, + 0.0, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.9742069905623794, + 0.8044465652201325, + 0.3633738186908886, + 1.0502563522895798, + 0.0, + 1.0916530210524797, + 0.2243147591361776, + 0.7254686671076342, + 0.7218260116642341, + 1.020985990879126 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COYVIV", + "mae": 0.05461763060782765, + "rmse": 0.09349733037751153, + "spearman_correlation": 0.9089676684141313, + "spearman_p_value": 0.000268850800812239, + "predicted_energy_profile": [ + 3.7833711582301515, + 3.7833711582301515, + 0.18016053134429294, + 0.09008026567214647, + 0.18016053134429294, + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.18016053134429294, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 3.593238387373276, + 3.5698000551201403, + 0.1620176851283759, + 0.09011670446489006, + 0.1861108543816954, + 0.14964173431508243, + 0.09747165208682418, + 0.0, + 0.14091591397300363, + 0.07793491403572261 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_COZFOM", + "mae": 0.10755100796678438, + "rmse": 0.14400662884588117, + "spearman_correlation": 0.7805023146484533, + "spearman_p_value": 0.007717478688782218, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.9008026567214646, + 0.4504013283607323, + 0.09008026567214647, + 0.3603210626885859, + 0.0, + 0.2702407970164394, + 0.2702407970164394, + 0.6305618597050252, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.4200943111209199, + 1.0620885555399582, + 0.3771201341878623, + 0.014006641460582614, + 0.32512642920482904, + 0.0, + 0.18658588407561183, + 0.2947342051193118, + 0.34687996562570333, + 0.2624103286070749 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CPIPLA", + "mae": 0.1638482799681586, + "rmse": 0.18472865858821017, + "spearman_correlation": 0.3461585013559571, + "spearman_p_value": 0.32717561483346974, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.4504013283607323, + 0.0, + 0.4504013283607323, + 0.2702407970164394, + 0.0, + 0.4504013283607323, + 0.4504013283607323, + 0.3603210626885859, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.4240932537941262, + 0.19875736022368073, + 0.0, + 0.16764756897464395, + 0.09372608130797744, + 0.10383555013686419, + 0.2025906580965966, + 0.23669820150826126, + 0.22434874717146158, + 0.25255676824599504 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CPPHAM", + "mae": 0.046836125245317814, + "rmse": 0.06136170516477958, + "spearman_correlation": 0.4351941398892446, + "spearman_p_value": 0.20874863008758804, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.09008026567214647, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.08826810377649963, + 0.03744053852278739, + 0.06846137018874288, + 0.030839297571219504, + 0.05426851846277714, + 0.02168425137642771, + 0.0, + 0.14248385489918292, + 0.05523838324006647, + 0.10659967479296029 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CPQZOL", + "mae": 0.05581581084272245, + "rmse": 0.08224746395511386, + "spearman_correlation": 0.8629214512833968, + "spearman_p_value": 0.001304870143332122, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.18016053134429294, + 0.18016053134429294, + 0.22520066418036616, + 0.18016053134429294, + 0.3603210626885859, + 0.0, + 0.4504013283607323, + 0.18016053134429294, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.23196487920358777, + 0.07620231644250453, + 0.177656649495475, + 0.22713304811622947, + 0.0963030030252412, + 0.37109756050631404, + 0.0, + 0.49021402501966804, + 0.04611750855110586, + 0.12724283267743886 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CPYPTZ", + "mae": 0.19352059297334825, + "rmse": 0.24071033165385938, + "spearman_correlation": 0.12506107989614448, + "spearman_p_value": 0.7306676120453806, + "predicted_energy_profile": [ + 0.0, + 0.4504013283607323, + 0.2702407970164394, + 0.18016053134429294, + 0.2702407970164394, + 0.0, + 0.2702407970164394, + 0.18016053134429294, + 0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 0.4858540694694966, + 0.4091427519451827, + 0.41546740429475904, + 0.32300487719476223, + 0.17111614998430014, + 0.29210244328714907, + 0.6120885396376252, + 0.29211949347518384, + 0.17541279271245003, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CUHNEY10", + "mae": 0.35763354153051274, + "rmse": 0.426036628693671, + "spearman_correlation": 0.8328305948416885, + "spearman_p_value": 0.002777889272300594, + "predicted_energy_profile": [ + 1.4412842507543435, + 0.8107223910493182, + 0.9008026567214646, + 1.351203985082197, + 1.0809631880657575, + 1.6214447820986364, + 1.4412842507543435, + 1.171043453737904, + 0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 0.8188970015617087, + 0.5348342520883307, + 0.511165204574354, + 1.237389390124008, + 0.7994470234261826, + 1.4586089998483658, + 0.7656038951827213, + 0.4587622166145593, + 0.1081068878993392, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CUJSAB", + "mae": 0.21882611941190183, + "rmse": 0.2541590422744297, + "spearman_correlation": 0.4300756154038903, + "spearman_p_value": 0.21476157236928128, + "predicted_energy_profile": [ + 0.0, + 0.3603210626885859, + 0.09008026567214647, + 0.3603210626885859, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647, + 0.18016053134429294, + 0.2702407970164394, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.0, + 0.6603723817970604, + 0.5529381521046162, + 0.7218001300934702, + 0.42433723574504256, + 0.322104403283447, + 0.34685865603387356, + 0.37750977487303317, + 0.40828917059116066, + 0.2747447253204882 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CUNTIO", + "mae": 0.11567496483470037, + "rmse": 0.1383227763300703, + "spearman_correlation": 0.9268464986450384, + "spearman_p_value": 0.00011462381377005479, + "predicted_energy_profile": [ + 0.0, + 0.09008026567214647, + 0.6305618597050252, + 0.2702407970164394, + 0.4053611955246591, + 0.6305618597050252, + 0.4504013283607323, + 0.3152809298525126, + 0.0, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.23490933049470186, + 0.17530055018141866, + 0.6798102393513545, + 0.48044708534143865, + 0.5990963475778699, + 0.6989869533572346, + 0.49050168273970485, + 0.43449500761926174, + 0.0, + 0.5160117502091452 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CUSLUX", + "mae": 0.11645481512489253, + "rmse": 0.14182559922621216, + "spearman_correlation": 0.780181113834921, + "spearman_p_value": 0.007759500785795748, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.2702407970164394, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.026880806544795632, + 0.33735672873444855, + 0.22244442231021821, + 0.23461797228083014, + 0.16380724916234612, + 0.0, + 0.31868464476428926, + 0.42631136742420495, + 0.4133678514044732, + 0.2494942636694759 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CUWRIV", + "mae": 0.18216125303871808, + "rmse": 0.3021901323992079, + "spearman_correlation": 0.8624216160156492, + "spearman_p_value": 0.0013231707980979033, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.0, + 0.7206421253771718, + 0.4504013283607323, + 0.7206421253771718, + 0.3603210626885859, + 0.5404815940328788, + 0.2702407970164394, + 1.351203985082197, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.18676110915839672, + 0.0, + 0.48740667826496065, + 0.29740653140470386, + 0.7170264152809978, + 0.36656247870996594, + 0.42288059485144913, + 0.26313480036333203, + 0.5054492666386068, + 0.3490583673119545 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_CYCLIZ10", + "mae": 0.33490039262038934, + "rmse": 0.4257291855809269, + "spearman_correlation": -0.6527253788294639, + "spearman_p_value": 0.056676692165527745, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.18016053134429294, + -0.09008026567214647, + -0.1351203985082197, + 0.09008026567214647, + 0.0, + 0.4504013283607323, + -0.045040132836073235, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.08572721877135336, + 0.1746081814635545, + 0.5695033485535532, + 0.4630700108828023, + 0.3816321896156296, + 0.0, + 0.3646057227742858, + 0.6000417804461904, + 0.453753873356618 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DABGUI", + "mae": 0.1601173140762244, + "rmse": 0.18817588480028852, + "spearman_correlation": 0.5921330936720229, + "spearman_p_value": 0.07129955130737738, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.18016053134429294, + 0.4504013283607323, + 0.4504013283607323, + 0.2702407970164394, + 0.2702407970164394, + 0.4504013283607323, + 0.2702407970164394, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.6788169164210558, + 0.13187507563270628, + 0.6538651782320812, + 0.2781665932852775, + 0.09396227914839983, + 0.029852010658942163, + 0.4230049353791401, + 0.5205551158869639, + 0.34447576163802296, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DADDUH", + "mae": 0.14413614080002704, + "rmse": 0.17778164901402674, + "spearman_correlation": 0.7817359599705715, + "spearman_p_value": 0.007557580739949602, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.24084673495963216, + 0.5537930598948151, + 0.27058824873529375, + 0.0, + 0.3507760523352772, + 0.19938424555584788, + 0.1703276508487761, + 0.3337383675388992, + 0.33275180659256876, + 0.07011842960491776 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DAFTOT", + "mae": 0.28409518666590317, + "rmse": 0.33064509685839655, + "spearman_correlation": 0.8181818181818182, + "spearman_p_value": 0.003814920082550713, + "predicted_energy_profile": [ + -0.18016053134429294, + 0.3152809298525126, + 0.4504013283607323, + 0.3603210626885859, + 0.09008026567214647, + 0.0, + 0.045040132836073235, + -0.09008026567214647, + 0.22520066418036616, + 3.5581704940497856 + ], + "reference_energy_profile": [ + 0.22998583037406206, + 0.6470665999222547, + 0.9887459848541766, + 0.6784944362007082, + 0.41238484682980925, + 0.0, + 0.22063410619739443, + 0.12683700839988887, + 0.18820336367934942, + 4.0488591698231176 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DAFVUB", + "mae": 1.2324426312066408, + "rmse": 1.4429861494247498, + "spearman_correlation": 0.8155320246773277, + "spearman_p_value": 0.00402847515549742, + "predicted_energy_profile": [ + 4.143692220918737, + 4.32385275226303, + 4.233772486590884, + 4.32385275226303, + 4.32385275226303, + 0.9008026567214646, + 1.171043453737904, + 4.32385275226303, + 0.0, + 4.233772486590884 + ], + "reference_energy_profile": [ + 2.5619970285333693, + 2.689534311997704, + 2.6087324809050187, + 2.6154698391910642, + 2.418060392024927, + 0.8956125454278663, + 1.4660360374255106, + 2.5708220965461805, + 0.0, + 2.4177884368691593 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DAHNIJ", + "mae": 0.5519741969883093, + "rmse": 0.6036517523128315, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 1.4412842507543435, + 1.53136451642649, + 0.7206421253771718, + 1.2611237194100504, + 1.351203985082197, + 0.5404815940328788, + 0.9008026567214646, + 0.0, + 1.171043453737904, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 2.184611674398184, + 2.397118552820757, + 1.1679862041492015, + 1.9965448372531682, + 2.0285714908968657, + 0.8275914718396962, + 1.4473609440028667, + 0.0, + 1.8808864131569862, + 0.9574180112686008 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DAKGEB", + "mae": 0.2905572833009038, + "rmse": 0.3555778553685657, + "spearman_correlation": 0.9108770332470622, + "spearman_p_value": 0.000247580323683572, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.0, + 0.4504013283607323, + 0.3603210626885859, + 0.4504013283607323, + 0.9008026567214646, + 0.9908829223936111, + 0.6305618597050252, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.07543798664119095, + 0.0, + 0.032088490086607635, + 0.2545248462120071, + 0.07838245760649443, + 0.13185442285612226, + 0.4491582808550447, + 0.36473365069832653, + 0.08065666223410517, + 0.43673687253613025 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DANNEL", + "mae": 0.041958743218229747, + "rmse": 0.05514708509161127, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.9908829223936111, + 0.3603210626885859, + 0.0, + 0.4504013283607323, + 1.0809631880657575, + 1.351203985082197, + 0.8107223910493182, + 1.351203985082197, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.07472444558516145, + 0.9593320072162896, + 0.2649007876170799, + 0.0, + 0.4825167986564338, + 1.1991304876282811, + 1.3202298555988818, + 0.8049034342402592, + 1.302877465961501, + 0.6787840788019821 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DAWRAU", + "mae": 0.13409766180240715, + "rmse": 0.15815701893208609, + "spearman_correlation": 0.75321558301958, + "spearman_p_value": 0.01189852194215637, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.18016053134429294, + 0.2702407970164394, + 0.4504013283607323, + 0.3603210626885859, + 0.3603210626885859, + 0.2702407970164394, + 0.3603210626885859, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.21774146403186023, + 0.02615191414952278, + 0.09249712969176471, + 0.4105823787394911, + 0.1788973022485152, + 0.13176601252052933, + 0.057697423500940204, + 0.3838273952715099, + 0.18079726852010936, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DAXKAO", + "mae": 0.2989142150600051, + "rmse": 0.4250658349518597, + "spearman_correlation": 0.3, + "spearman_p_value": 0.623837664781073, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.2702407970164394, + 0.3603210626885859, + 1.0809631880657575, + 0.0 + ], + "reference_energy_profile": [ + 0.8563391767675057, + 0.7064711736747995, + 0.3412493853829801, + 0.26747148379217833, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DCLPET", + "mae": 0.21444064813079436, + "rmse": 0.2706750412581561, + "spearman_correlation": 1.0, + "spearman_p_value": 0.0, + "predicted_energy_profile": [ + 1.7115250477707828, + 1.351203985082197, + 0.0, + 2.4321671731479544, + 1.2611237194100504, + 1.53136451642649 + ], + "reference_energy_profile": [ + 2.0817639799788594, + 1.5233968812972307, + 0.0, + 2.788659436395392, + 1.267083973158151, + 1.913124059792608 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DCTXAN", + "mae": 0.26409114502110115, + "rmse": 0.30692418108478225, + "spearman_correlation": 0.16060401860990525, + "spearman_p_value": 0.7040056006283464, + "predicted_energy_profile": [ + 0.0, + -0.18016053134429294, + 0.09008026567214647, + 0.0, + 0.2702407970164394, + -0.18016053134429294, + 0.2702407970164394, + 0.0 + ], + "reference_energy_profile": [ + 0.11599670234136283, + 0.297144086798653, + 0.34229838382452726, + 0.440989340422675, + 0.06267827050760388, + 0.22868758905678988, + 0.48005053121596575, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DEBBER", + "mae": 0.19613859217711413, + "rmse": 0.26754590781694465, + "spearman_correlation": 0.9642857142857145, + "spearman_p_value": 0.00045414916919416935, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.1351203985082197, + 1.2611237194100504, + 1.0359230552296843, + 0.0, + 3.9184915567383714, + 1.2160835865739772 + ], + "reference_energy_profile": [ + 0.7018097658874467, + 0.16684124642051756, + 1.1445274853613228, + 0.8218211267376319, + 0.0, + 3.6582098661456257, + 1.8050248589133844 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DEBBOB", + "mae": 0.7093213847766571, + "rmse": 0.8210849405033178, + "spearman_correlation": -0.03669879217087869, + "spearman_p_value": 0.9198294241222617, + "predicted_energy_profile": [ + -0.045040132836073235, + -0.2702407970164394, + -0.09008026567214647, + -0.09008026567214647, + 0.0, + -0.1351203985082197, + 0.1351203985082197, + 0.0, + -0.18016053134429294, + -0.1351203985082197 + ], + "reference_energy_profile": [ + 0.9764225616818294, + 0.891703394241631, + 0.00859057204797864, + 0.14442752092145383, + 0.0, + 0.6568608600646257, + 1.0527574834413826, + 0.7477843813830987, + 0.9485261687077582, + 0.8554185142274946 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DEBFAR", + "mae": 0.12750266694389745, + "rmse": 0.18820220656886633, + "spearman_correlation": 0.8257228238447705, + "spearman_p_value": 0.0032516239094415155, + "predicted_energy_profile": [ + 0.6756019925410985, + 0.8107223910493182, + 0.0, + 0.7206421253771718, + 0.0, + 0.3603210626885859, + 0.8107223910493182, + 0.3152809298525126, + 0.3603210626885859, + 0.49544146119680554 + ], + "reference_energy_profile": [ + 0.7929449918447062, + 0.7719286666251719, + 0.496399735333398, + 0.6769607572350651, + 0.0, + 0.2360351039096713, + 0.5991451654117554, + 0.3150439339224249, + 0.5033535908441991, + 0.5951175949303433 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DECZIU", + "mae": 0.06648579475812363, + "rmse": 0.07546728863500843, + "spearman_correlation": 0.8235934927014348, + "spearman_p_value": 0.0034041710399354825, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.2702407970164394, + 0.18016053134429294, + 0.09008026567214647, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.4504013283607323, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.18176741700153798, + 0.3740492861252278, + 0.21282142819836736, + 0.11738360521849245, + 0.23407811345532537, + 0.07056961755733937, + 0.2476468994282186, + 0.5565238930284977, + 0.0, + 0.16236090776510537 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DENBUT", + "mae": 0.3803931519004778, + "rmse": 0.4355894636797629, + "spearman_correlation": 0.963128122549627, + "spearman_p_value": 7.734143471400664e-06, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.7206421253771718, + 0.585521726868952, + 0.585521726868952, + 0.7206421253771718, + 0.585521726868952, + 0.8557625238853914, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.03838446841109544, + 0.37629180040676147, + 0.0, + 1.4466044266009703, + 1.046479573007673, + 0.9189178651431575, + 1.1187898523639888, + 1.0894269000273198, + 1.428018241073005, + 0.696599948219955 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DENDAC", + "mae": 0.21105344671696474, + "rmse": 0.25641157582436935, + "spearman_correlation": 0.7200852222290964, + "spearman_p_value": 0.018846910577490578, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.18016053134429294, + 0.9008026567214646, + 0.18016053134429294, + 0.3603210626885859, + 0.0, + 0.5404815940328788, + 0.9908829223936111, + 0.4504013283607323, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.1626750094583258, + 0.18094798177480698, + 0.541648406884633, + 0.20831633498892188, + 0.0882437287364155, + 0.0, + 0.19465026177931577, + 0.5708018677541986, + 0.21139834087807685, + 0.11252286098897457 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DERZAB", + "mae": 0.11346237444347804, + "rmse": 0.13084487072998444, + "spearman_correlation": 0.9411799699418469, + "spearman_p_value": 4.8762949144028406e-05, + "predicted_energy_profile": [ + 1.0809631880657575, + 0.0, + 1.0809631880657575, + 1.0809631880657575, + 0.8107223910493182, + 0.6305618597050252, + 0.6305618597050252, + 0.6305618597050252, + 0.8107223910493182, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.9982896710280329, + 0.0, + 1.043196301558055, + 0.9751999679720029, + 0.6174676778027788, + 0.5743325441144407, + 0.7744659089948982, + 0.42194553173612803, + 0.9578832584666088, + 0.20106621540617198 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DIAVER", + "mae": 0.06339273564429913, + "rmse": 0.08317022547301332, + "spearman_correlation": 0.8936211492096949, + "spearman_p_value": 0.0004918730190819994, + "predicted_energy_profile": [ + 0.0, + 0.5404815940328788, + 0.045040132836073235, + 0.3603210626885859, + 0.4504013283607323, + 0.18016053134429294, + 0.3152809298525126, + 0.4053611955246591, + 0.2702407970164394, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.0, + 0.578911280608736, + 0.20692816423252225, + 0.5201217941939831, + 0.4075000778539106, + 0.23312457068823278, + 0.3693786257645115, + 0.3239413994597271, + 0.27083134709391743, + 0.40215663774870336 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DIGSIV", + "mae": 0.09120828183265117, + "rmse": 0.1055685998044754, + "spearman_correlation": 0.960490759014502, + "spearman_p_value": 1.016323588299959e-05, + "predicted_energy_profile": [ + 3.107769165689053, + 0.4053611955246591, + 0.0, + 0.2702407970164394, + 0.22520066418036616, + 0.18016053134429294, + 0.4053611955246591, + 0.49544146119680554, + 3.1528092985251264, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 3.009974384214729, + 0.24612589180469513, + 0.0, + 0.23735197342466563, + 0.1504252094309777, + 0.136233092402108, + 0.3059849473647773, + 0.3117000061320141, + 3.0451654330827296, + 0.20277971285395324 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DIPJAN10", + "mae": 0.8643673514724831, + "rmse": 1.0188249676830772, + "spearman_correlation": 0.7212121212121211, + "spearman_p_value": 0.01857315508946023, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.3603210626885859, + 1.3061638522461239, + 1.6214447820986364, + 0.5404815940328788, + 0.765682258213245, + 1.3962441179182703, + 0.0, + 1.53136451642649, + 0.49544146119680554 + ], + "reference_energy_profile": [ + 2.1679044159827754, + 1.4765302775194868, + 2.1559732338646427, + 3.497091509983875, + 1.5165468836203218, + 1.1565168419620022, + 1.7235840919893235, + 0.0, + 2.0390662980498746, + 1.6482457319507375 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DISHOC", + "mae": 0.2767111152859788, + "rmse": 0.3185394625442985, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 6.64689742203186e-64, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.2702407970164394, + 0.7206421253771718, + 0.4504013283607323, + 0.9008026567214646, + 1.8916855791150757, + 2.2520066418036615, + 0.0, + 0.3603210626885859, + 1.8016053134429293 + ], + "reference_energy_profile": [ + 1.2748125158250332, + 0.4393421042477712, + 1.107598187518306, + 0.766048408462666, + 1.3132396435830742, + 2.1555536402156577, + 2.7230501199373975, + 0.0, + 0.6007921826094389, + 1.8451022460358217 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DIWPUU", + "mae": 0.333159132803165, + "rmse": 0.5051399586173554, + "spearman_correlation": 0.9108770332470622, + "spearman_p_value": 0.000247580323683572, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.09008026567214647, + 0.9908829223936111, + 0.9908829223936111, + 0.0, + 0.8107223910493182, + 0.0, + 0.0, + 1.8916855791150757, + 1.9817658447872222 + ], + "reference_energy_profile": [ + 0.7088312871055678, + 0.03561952232848853, + 0.9311006854986772, + 0.748512216261588, + 0.0845593741396442, + 0.045501530170440674, + 0.013192778686061502, + 0.0, + 1.0134496442042291, + 0.939968521357514 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DIWWUB", + "mae": 0.11127141875197546, + "rmse": 0.14963509851927706, + "spearman_correlation": 0.6936613664409123, + "spearman_p_value": 0.026094067783394233, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.18016053134429294, + 0.0, + 0.0, + 0.1351203985082197, + 0.4053611955246591, + 0.0, + 0.09008026567214647, + 0.1351203985082197, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.13611775496974587, + 0.23517060664016753, + 0.18034016923047602, + 0.0, + 0.3234940686961636, + 0.667952585616149, + 0.1013795614708215, + 0.10999774269293994, + 0.12459390168078244, + 0.1154121725121513 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DIZREJ", + "mae": 0.0991246026268427, + "rmse": 0.12528041501395373, + "spearman_correlation": 0.9695302189773755, + "spearman_p_value": 3.6348514757857433e-06, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.49544146119680554, + 0.1351203985082197, + -0.1351203985082197, + 0.4053611955246591, + 0.0, + 0.5404815940328788, + 0.49544146119680554, + 0.9458427895575379, + 0.9458427895575379 + ], + "reference_energy_profile": [ + 0.3823136893333867, + 0.4086293602595106, + 0.16991609730757773, + 0.10761735332198441, + 0.3776690543163568, + 0.0, + 0.44908356957603246, + 0.4376446302048862, + 0.7707319176988676, + 0.8730933413608 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DIZWAK", + "mae": 0.06652479170409822, + "rmse": 0.09406471536578773, + "spearman_correlation": 0.9541685964428458, + "spearman_p_value": 1.826176720836977e-05, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.2702407970164394, + 0.2702407970164394, + 0.6305618597050252, + 0.18016053134429294, + 0.0, + 0.3603210626885859, + 0.5404815940328788, + 0.4504013283607323, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.33230707223992795, + 0.06995763955637813, + 0.15764175925869495, + 0.8032211209647357, + 0.21583901159465313, + 0.0, + 0.34459115576464683, + 0.5740528933238238, + 0.49427205161191523, + 0.42755926796235144 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DOHREX", + "mae": 0.12494086430302201, + "rmse": 0.15510819455073288, + "spearman_correlation": 0.7197016060085818, + "spearman_p_value": 0.018940735819700905, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.2702407970164394, + 0.4504013283607323, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.5046924964990467, + 0.12577413849066943, + 0.1715566316852346, + 0.22986577649135143, + 0.26103677006904036, + 0.23879405471961945, + 0.0, + 0.20308673882391304, + 0.7652719444595277, + 0.1463864918332547 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DOLJIX", + "mae": 0.09199438757855757, + "rmse": 0.11408974831107352, + "spearman_correlation": 0.9013891403349071, + "spearman_p_value": 0.0003667215556924531, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.4504013283607323, + 0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.2702407970164394, + 0.3603210626885859, + 0.18016053134429294, + 0.09008026567214647, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.48616228997707367, + 0.666451373603195, + 0.14418037014547735, + 0.0, + 0.1812842849176377, + 0.25949025922454894, + 0.5265106534352526, + 0.26163808547426015, + 0.044582281610928476, + 0.23703302175272256 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DOPXIP", + "mae": 0.23769790513725778, + "rmse": 0.36057148860442745, + "spearman_correlation": 0.917469804271967, + "spearman_p_value": 0.00018355073413591668, + "predicted_energy_profile": [ + 1.4412842507543435, + 0.5404815940328788, + 1.0809631880657575, + 0.3603210626885859, + 0.18016053134429294, + 1.0809631880657575, + 1.2611237194100504, + 1.4412842507543435, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.8073296593502164, + 0.572363827843219, + 0.3034659791737795, + 0.29536874033510685, + 0.0913072363473475, + 1.078177292831242, + 1.632914253976196, + 1.8174560205079615, + 0.0, + 0.1510693309828639 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DOTFEX", + "mae": 0.19579246817522158, + "rmse": 0.24259623504461772, + "spearman_correlation": 0.8991204081865277, + "spearman_p_value": 0.00040051952548943756, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.18016053134429294, + 1.171043453737904, + 0.8107223910493182, + 0.2702407970164394, + 0.0, + 0.2702407970164394, + 1.2611237194100504, + 1.2611237194100504, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 1.3607083004899323, + 0.26295663020573556, + 1.2659480308648199, + 0.9689804096706212, + 0.10268388513941318, + 0.0, + 0.06428318750113249, + 1.519663517945446, + 1.4068129840306938, + 0.1561648352071643 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DOXANN", + "mae": 0.39603592914521285, + "rmse": 0.45298267050961366, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.9008026567214646, + 0.0, + 0.9458427895575379, + 0.4504013283607323, + 1.0809631880657575, + 0.2702407970164394, + 0.8557625238853914, + 0.4053611955246591, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.5122939372668043, + 1.4879278193693608, + 0.0, + 1.5564955498557538, + 0.7314512446755543, + 1.6817667910363525, + 0.3914383027004078, + 1.454964272910729, + 0.7925942410947755, + 1.5669654639204964 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUDNUL", + "mae": 0.09567499751973693, + "rmse": 0.119288525267563, + "spearman_correlation": 0.648649304898973, + "spearman_p_value": 0.042470168282223955, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.2702407970164394, + 0.2702407970164394, + 0.2702407970164394, + 0.6305618597050252, + 0.3603210626885859, + 0.2702407970164394, + 0.0, + 0.18016053134429294, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.16509307455271482, + 0.10930913197807968, + 0.16960641951300204, + 0.3052772609516978, + 0.37695012986660004, + 0.2791367567842826, + 0.14440983510576189, + 0.0, + 0.1703326009446755, + 0.18569597881287336 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUDPAT", + "mae": 0.12142283527644322, + "rmse": 0.14985326274796004, + "spearman_correlation": 0.8066439653301318, + "spearman_p_value": 0.0048074439148866185, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.3603210626885859, + 0.3603210626885859, + 0.0, + 0.0, + 0.4504013283607323, + 0.4504013283607323, + 0.3603210626885859, + 0.2702407970164394, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.22430741996504366, + 0.18394485779572278, + 0.27890930976718664, + 0.0, + 0.08528515638317913, + 0.6008601494831964, + 0.6907441177172586, + 0.10558662784751505, + 0.26985315582714975, + 0.2711031533544883 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUHSUU", + "mae": 0.18113719546239887, + "rmse": 0.21470574202080914, + "spearman_correlation": 0.8719674296463189, + "spearman_p_value": 0.0010044418544527152, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.5404815940328788, + 0.09008026567214647, + 0.2702407970164394, + 0.0, + 0.6305618597050252, + 0.0, + -0.09008026567214647, + 0.3603210626885859, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.5101932326797396, + 0.7009096952388063, + 0.4320814098464325, + 0.3798587266355753, + 0.0, + 0.8029108149930835, + 0.052579483250156045, + 0.06517390452791005, + 0.5020184558816254, + 0.7077331390464678 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUMTAG", + "mae": 0.05064121976655469, + "rmse": 0.06155828716882636, + "spearman_correlation": 0.725623245649734, + "spearman_p_value": 0.01752805648834257, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.045040132836073235, + 0.1351203985082197, + 0.18016053134429294, + 0.1351203985082197, + 0.3152809298525126, + 0.2702407970164394, + 0.09008026567214647, + 0.0, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.092071752413176, + 0.12577954214066267, + 0.14075093669816852, + 0.11750719626434147, + 0.06699867080897093, + 0.2674881392158568, + 0.17816915595903993, + 0.13983473333064467, + 0.0, + 0.3228574654785916 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUPKII", + "mae": 0.14732497736923178, + "rmse": 0.2235943140778865, + "spearman_correlation": 0.7645581702266392, + "spearman_p_value": 0.010005383358158832, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.3603210626885859, + 0.3603210626885859, + 0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.0, + 0.6305618597050252, + 0.7206421253771718, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.45147637801710516, + 0.29756896547041833, + 0.45164722634945065, + 0.7624101544497535, + 0.0, + 0.13083334267139435, + 0.25671967188827693, + 0.7261364873265848, + 0.9732639320427552, + 0.5405789852375165 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUXYOK", + "mae": 0.1468655038508208, + "rmse": 0.26737944771060157, + "spearman_correlation": 0.9361745372672995, + "spearman_p_value": 6.71887325840291e-05, + "predicted_energy_profile": [ + 0.0, + 0.9008026567214646, + 1.6214447820986364, + 1.9817658447872222, + 1.8916855791150757, + 2.0718461104593686, + 1.8016053134429293, + 1.8916855791150757, + 2.161926376131515, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.0, + 0.10443844180554152, + 1.547398632275872, + 1.8356000345665962, + 1.9086546209873632, + 2.14445449935738, + 1.6683503850363195, + 2.061020518303849, + 2.138627525418997, + 0.3068535114871338 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUZDAD", + "mae": 0.06823460352517594, + "rmse": 0.0898930261459757, + "spearman_correlation": 0.6154574548966636, + "spearman_p_value": 0.058205202603733616, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.22520066418036616, + 0.045040132836073235, + 0.22520066418036616, + 0.09008026567214647, + 0.18016053134429294, + 0.22520066418036616, + 0.09008026567214647, + 0.765682258213245, + 0.0 + ], + "reference_energy_profile": [ + 0.8567373408004642, + 0.078275436302647, + 0.1040916385827586, + 0.053616504650563, + 0.17247287393547595, + 0.3044997025281191, + 0.22834072378464043, + 0.13549416232854128, + 0.7711163486819714, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_DUZRAR", + "mae": 0.5930059792136076, + "rmse": 0.6898504270320386, + "spearman_correlation": 0.5714285714285715, + "spearman_p_value": 0.18020198891152767, + "predicted_energy_profile": [ + 0.0, + -0.2702407970164394, + -0.7206421253771718, + -0.6305618597050252, + 0.4504013283607323, + -0.18016053134429294, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.0, + 0.5939342984929681, + 0.04393753572367132, + 0.1791629521176219, + 0.7340250350534916, + 0.882766229333356, + 1.2668144754134119 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_EBTNIC", + "mae": 0.6787301994646373, + "rmse": 0.9525654551405487, + "spearman_correlation": 0.3292744139923163, + "spearman_p_value": 0.35285784928578806, + "predicted_energy_profile": [ + 2.6123277044922477, + 1.2611237194100504, + 0.5404815940328788, + 0.0, + 0.0, + -0.09008026567214647, + 0.8107223910493182, + 0.8107223910493182, + 1.171043453737904, + 2.342086907475808 + ], + "reference_energy_profile": [ + 3.0581346126273274, + 1.2333057285286486, + 2.061794618377462, + 0.0, + 1.6990707432851195, + 1.6737793271895498, + 1.069402945926413, + 1.4405694718006998, + 1.3687546658329666, + 2.5852817948907614 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_ECBHMP", + "mae": 0.047157552637735134, + "rmse": 0.06052100406866603, + "spearman_correlation": 0.8896375227527807, + "spearman_p_value": 0.0005669647218379623, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.0, + 0.09008026567214647, + 0.3152809298525126, + 0.22520066418036616, + 0.22520066418036616, + 0.4053611955246591, + 0.045040132836073235, + 0.22520066418036616, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.11314386944286525, + 0.0, + 0.2103449363494292, + 0.41201129113323987, + 0.20035688497591764, + 0.17706912045832723, + 0.3199126273393631, + 0.05890766461379826, + 0.2616087831556797, + 0.4743057518498972 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_EHMPYX10", + "mae": 0.1262761708223816, + "rmse": 0.14865652993091194, + "spearman_correlation": 0.7890240316738918, + "spearman_p_value": 0.006660471894815255, + "predicted_energy_profile": [ + -0.045040132836073235, + 0.1351203985082197, + 0.22520066418036616, + 0.22520066418036616, + 0.18016053134429294, + 0.045040132836073235, + 0.0, + 0.1351203985082197, + 0.0, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.06304156652186066, + 0.22830101836007088, + 0.3141807144274935, + 0.31198862416204065, + 0.3092148145660758, + 0.3443740449147299, + 0.22537400980945677, + 0.22641018917784095, + 0.0, + 0.4559603128582239 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_EITDZL", + "mae": 0.25936682846645426, + "rmse": 0.29027494199604426, + "spearman_correlation": 0.7200852222290964, + "spearman_p_value": 0.018846910577490578, + "predicted_energy_profile": [ + 0.0, + -0.2702407970164394, + 0.09008026567214647, + 0.09008026567214647, + 0.6305618597050252, + 0.0, + 0.0, + 0.5404815940328788, + -0.18016053134429294, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.23689735413063318, + 0.0004990344168618321, + 0.596792706521228, + 0.3658891993109137, + 0.4232398259919137, + 0.14793903951067477, + 0.0, + 0.3226000409340486, + 0.21040151081979275, + 0.24972479045391083 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_EMZPPO", + "mae": 0.08800452924507733, + "rmse": 0.10378751423405255, + "spearman_correlation": 0.9509918346667656, + "spearman_p_value": 2.37836846477824e-05, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.22520066418036616, + 0.5404815940328788, + 0.22520066418036616, + 0.0, + 0.22520066418036616, + 0.6305618597050252, + 0.49544146119680554, + 0.3603210626885859, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.023031419492326677, + 0.1890140207251534, + 0.3808522355975583, + 0.17983005184214562, + 0.0, + 0.08175869891420007, + 0.4597248701611534, + 0.40743046707939357, + 0.27516142977401614, + 0.14084041398018599 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_EPCMPO", + "mae": 0.1621076649332549, + "rmse": 0.1880183227538305, + "spearman_correlation": 0.8545454545454544, + "spearman_p_value": 0.0016368033159867156, + "predicted_energy_profile": [ + -0.22520066418036616, + 0.3152809298525126, + -0.045040132836073235, + 0.1351203985082197, + 0.045040132836073235, + -0.1351203985082197, + 0.0, + 0.09008026567214647, + -0.09008026567214647, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.011984182870946825, + 0.5787648248951882, + 0.12150913930963725, + 0.47822465712670237, + 0.2070699870819226, + 0.024260018253698945, + 0.0, + 0.14599627954885364, + 0.03972120664548129, + 0.3738674162887037 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_EXOADN", + "mae": 0.11072181540973305, + "rmse": 0.1388994411031351, + "spearman_correlation": 0.5231388366621641, + "spearman_p_value": 0.12074214214266064, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.18016053134429294, + 0.22520066418036616, + 0.1351203985082197, + 0.18016053134429294, + 0.3152809298525126, + 0.18016053134429294, + 0.09008026567214647, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.40902908064890653, + 0.30354692367836833, + 0.2527492003282532, + 0.20490979438181967, + 0.3258095404598862, + 0.42576606350485235, + 0.17645312449894845, + 0.3476997264660895, + 0.3203248013742268, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FABSOQ10", + "mae": 0.4724647383832881, + "rmse": 0.5575630491926556, + "spearman_correlation": 0.43161293601284584, + "spearman_p_value": 0.21294529187580236, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.4504013283607323, + -0.09008026567214647, + 0.0, + 0.6305618597050252, + 0.5404815940328788, + 0.18016053134429294, + 0.2702407970164394, + 0.3603210626885859, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.908417088445276, + 0.8184895754093304, + 0.8084297551540658, + 0.0, + 0.9419394502183422, + 0.7230110552627593, + 0.9814718586858362, + 0.609222844010219, + 1.2434124482097104, + 0.39266127860173583 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FABWUA10", + "mae": 0.20108508020471377, + "rmse": 0.23278288204042816, + "spearman_correlation": 0.9393939393939393, + "spearman_p_value": 5.4840529985136686e-05, + "predicted_energy_profile": [ + 12.611237194100505, + -0.18016053134429294, + 0.1351203985082197, + 0.0, + 12.25091613141192, + 12.025715467231553, + 12.701317459772651, + 0.4504013283607323, + 0.8557625238853914, + -0.22520066418036616 + ], + "reference_energy_profile": [ + 12.429196428274736, + 0.0198888354934752, + 0.3715103017166257, + 0.0, + 12.142667320673354, + 11.749194595147856, + 12.268023854820058, + 0.5961241634795442, + 0.9608819618588313, + 0.09826454112771899 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FACCER10", + "mae": 0.09019981156044705, + "rmse": 0.11702450087389185, + "spearman_correlation": 0.9085534756454651, + "spearman_p_value": 0.000273636600572597, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.2702407970164394, + 0.7206421253771718, + 0.6756019925410985, + 0.4053611955246591, + 0.4053611955246591, + 0.3603210626885859, + -0.09008026567214647, + 0.045040132836073235, + 0.0 + ], + "reference_energy_profile": [ + 0.03908101818524301, + 0.2270966487703845, + 0.550395168014802, + 0.5106654007686302, + 0.3313055206090212, + 0.3418182508321479, + 0.21712260216008872, + 0.13028460124041885, + 0.02849077631253749, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FAGHIE", + "mae": 0.7757679149436895, + "rmse": 0.9475852322465231, + "spearman_correlation": 0.41039134083406165, + "spearman_p_value": 0.49253578170279755, + "predicted_energy_profile": [ + 0.0, + -0.3603210626885859, + 0.5404815940328788, + -0.5404815940328788, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.0, + 1.040392629802227, + 1.3250828962773085, + 0.7951457379385829, + 0.8983788420446217 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FAHTUD", + "mae": 0.23425073235009006, + "rmse": 0.29741434620930746, + "spearman_correlation": 0.3486385256233475, + "spearman_p_value": 0.32348723178461464, + "predicted_energy_profile": [ + -0.3603210626885859, + 0.18016053134429294, + -0.18016053134429294, + 0.6305618597050252, + -0.18016053134429294, + 0.09008026567214647, + -0.09008026567214647, + -0.09008026567214647, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.1131128491833806, + 0.4040620094165206, + 0.39799110870808363, + 0.7989113226067275, + 0.11602148739621043, + 0.1258380974177271, + 0.1845160648226738, + 0.19847153150476515, + 0.0, + 0.08649741322733462 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FAHXIV", + "mae": 0.11186075242273752, + "rmse": 0.14087617354607926, + "spearman_correlation": 0.6708486258373634, + "spearman_p_value": 0.033720116525935595, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.22520066418036616, + 0.3603210626885859, + 0.49544146119680554, + 0.3152809298525126, + 0.3603210626885859, + 0.3152809298525126, + 0.3152809298525126, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.49251139361876994, + 0.43348381703253835, + 0.5222305096685886, + 0.48173343343660235, + 0.45614552532788366, + 0.37436388549394906, + 0.4335443170275539, + 0.463622729992494, + 0.4453846219694242, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FAJVAN", + "mae": 3.3342190002636807, + "rmse": 4.203550064932554, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 11.305073341854381, + 9.818748958263965, + 10.629471349313283, + 1.1260033209018308, + 12.83643785828087, + 10.088989755280403, + 0.0, + 7.25146138660779, + 1.1260033209018308, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 5.941677474183962, + 4.502181022427976, + 5.196445296984166, + 1.6903414400294423, + 6.2671701818471774, + 4.768039004295133, + 0.0, + 2.9881537375040352, + 1.5487835324602202, + 0.1786360052647069 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FANPUF", + "mae": 0.4328179524201209, + "rmse": 0.5218344531399031, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.0, + 0.2702407970164394, + 3.1528092985251264, + 1.8916855791150757, + 4.774254080623763, + 1.9817658447872222, + 2.6123277044922477, + 2.522247438820101, + 3.3329698298694193, + 3.1528092985251264 + ], + "reference_energy_profile": [ + 0.0, + 0.12416742881760001, + 3.9020672460319474, + 1.251156885875389, + 4.914440372609533, + 1.4607041798299178, + 2.6712198794120923, + 1.7933156167855486, + 4.036103188758716, + 3.7929235009942204 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FANRER", + "mae": 0.37382734028006864, + "rmse": 0.44202098597954653, + "spearman_correlation": 0.39999999999999997, + "spearman_p_value": 0.5046315754686912, + "predicted_energy_profile": [ + 1.0809631880657575, + 0.0, + 0.8107223910493182, + 0.9008026567214646, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.5114048573886976, + 0.0, + 0.23038347938563675, + 0.3722596960142255, + 0.9113386237295344 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FAVYEG", + "mae": 0.13808140838967073, + "rmse": 0.15787855328118985, + "spearman_correlation": 0.6030226891555273, + "spearman_p_value": 0.06496937365680559, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.0, + 0.18016053134429294, + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.08144041674677283, + 0.21589914709329605, + 0.239333814708516, + 0.13508317270316184, + 0.3790844390168786, + 0.20522761100437492, + 0.13561311201192439, + 0.3301505957497284, + 0.18218367104418576, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FAWREA", + "mae": 0.10627473391178825, + "rmse": 0.13479717201230085, + "spearman_correlation": 0.8235934927014348, + "spearman_p_value": 0.0034041710399354825, + "predicted_energy_profile": [ + 0.0, + 0.9008026567214646, + 0.3603210626885859, + 0.3603210626885859, + 0.3603210626885859, + 0.7206421253771718, + 0.5404815940328788, + 0.3603210626885859, + 0.5404815940328788, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.0, + 0.6106636301847175, + 0.300322478171438, + 0.27631373913027346, + 0.2951601071981713, + 0.8345448658801615, + 0.34226467239204794, + 0.35461331345140934, + 0.6722223121905699, + 0.6543549135094509 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FAXPUP", + "mae": 0.2716077829004552, + "rmse": 0.3377181450291571, + "spearman_correlation": 0.9726488698881034, + "spearman_p_value": 2.368934900638472e-06, + "predicted_energy_profile": [ + 0.9908829223936111, + 0.585521726868952, + 0.1351203985082197, + 0.9908829223936111, + 0.0, + 0.22520066418036616, + 1.2611237194100504, + 0.18016053134429294, + 0.49544146119680554, + 1.171043453737904 + ], + "reference_energy_profile": [ + 1.3853468952002004, + 0.9652761045144871, + 0.0019791447557508945, + 1.3250466340687126, + 0.0, + 0.1620485617313534, + 1.6804604236967862, + 0.18208502640482038, + 1.134218868217431, + 1.5224072580458596 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FBPAZD", + "mae": 0.38581173055476325, + "rmse": 0.4801723927790061, + "spearman_correlation": 0.772040040473682, + "spearman_p_value": 0.008879536829615705, + "predicted_energy_profile": [ + -0.2702407970164394, + 1.8016053134429293, + 1.351203985082197, + 0.0, + 1.7115250477707828, + 0.6305618597050252, + 1.8916855791150757, + 1.8016053134429293, + 0.2702407970164394, + 1.171043453737904 + ], + "reference_energy_profile": [ + 0.6245127648580819, + 2.483769565820694, + 1.956730353180319, + 0.0, + 1.5869263074127957, + 0.5669161576079205, + 1.482569187763147, + 1.3990308744832873, + 0.8268929921323434, + 1.0519577984232455 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FECPUY", + "mae": 0.2792237978052986, + "rmse": 0.41164236901473883, + "spearman_correlation": 0.270801280154532, + "spearman_p_value": 0.4491852064013533, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.09008026567214647, + 0.4504013283607323, + 0.3603210626885859, + -0.09008026567214647, + 3.06272903285298, + -0.09008026567214647, + 0.0, + 0.0, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.27424244198482484, + 0.27574434026610106, + 0.14945318084210157, + 0.3691016581142321, + 0.4848459569038823, + 4.096106779761612, + 0.19995916890911758, + 0.1301211507525295, + 0.0, + 0.1742986950557679 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FEFPOV", + "mae": 0.06499924216451274, + "rmse": 0.07710244426063595, + "spearman_correlation": 0.9085534756454651, + "spearman_p_value": 0.000273636600572597, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.4504013283607323, + 0.09008026567214647, + 0.2702407970164394, + 0.0, + 0.1351203985082197, + 0.49544146119680554, + 0.09008026567214647, + 0.3603210626885859, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.1459978916682303, + 0.39125884452369064, + 0.04563901759684086, + 0.261183776659891, + 0.0, + 0.029143322142772377, + 0.43154517048969865, + 0.05312862806022167, + 0.24135377386119217, + 0.22796445933636278 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FEKYEZ", + "mae": 0.38350479098300294, + "rmse": 0.42067226820966674, + "spearman_correlation": 0.8218053479440763, + "spearman_p_value": 0.0035361893878219867, + "predicted_energy_profile": [ + 0.0, + 0.9908829223936111, + 1.171043453737904, + 0.9908829223936111, + 0.9908829223936111, + 1.4412842507543435, + 1.2611237194100504, + 1.171043453737904, + 0.9908829223936111, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.0, + 1.487565127084963, + 1.630008539534174, + 1.5238429029705003, + 0.8381278809392825, + 1.912084364448674, + 1.776876907912083, + 1.4358150105690584, + 1.5017433245666325, + 1.2422227271599695 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FEMMAL", + "mae": 0.7032405004551427, + "rmse": 0.8811833265142123, + "spearman_correlation": 0.717845449393623, + "spearman_p_value": 0.01939928907360013, + "predicted_energy_profile": [ + 1.0809631880657575, + 1.2611237194100504, + 1.4412842507543435, + 2.702407970164394, + 0.0, + 0.7206421253771718, + 0.7206421253771718, + 0.7206421253771718, + 0.9008026567214646, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 2.203734585084021, + 2.4127641916275024, + 1.6138122277334332, + 3.454990894999355, + 0.0, + 1.873707564547658, + 0.7343573169782758, + 0.5990361189469695, + 2.168734995648265, + 1.6368843200616539 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FEVZUB", + "mae": 0.7526194577746576, + "rmse": 0.893470039454933, + "spearman_correlation": 0.6219627819854863, + "spearman_p_value": 0.05485939233686209, + "predicted_energy_profile": [ + 1.351203985082197, + 1.2611237194100504, + 1.2611237194100504, + -0.045040132836073235, + -0.3603210626885859, + -0.045040132836073235, + 0.0, + 0.09008026567214647, + 1.1260033209018308, + 1.2160835865739772 + ], + "reference_energy_profile": [ + 2.3496719163958915, + 2.3328117295750417, + 2.3618066356284544, + 0.29928974946960807, + 0.3391995201818645, + 0.25481068255612627, + 0.0, + 0.3252101440448314, + 2.6099155540578067, + 2.50869591452647 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FEWBAK", + "mae": 0.22554062705481046, + "rmse": 0.304369055092935, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 0.3603210626885859, + 1.351203985082197, + 1.7115250477707828, + 1.2611237194100504, + 1.0809631880657575, + 0.9908829223936111, + 0.8107223910493182, + 0.0, + 1.8016053134429293, + 1.6214447820986364 + ], + "reference_energy_profile": [ + 0.4124845633050427, + 1.520986971911043, + 2.1667481457116082, + 1.8557144773658365, + 1.1379657060606405, + 0.9369010549271479, + 0.7259910883149132, + 0.0, + 2.2674450867343694, + 1.9435352478176355 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FEYJEY", + "mae": 0.5905966100873518, + "rmse": 0.7084774026443112, + "spearman_correlation": -0.12805116099701186, + "spearman_p_value": 0.7244360974087536, + "predicted_energy_profile": [ + -0.6305618597050252, + 0.0, + -0.09008026567214647, + -0.18016053134429294, + -0.09008026567214647, + -0.2702407970164394, + -0.7206421253771718, + -0.4504013283607323, + -0.5404815940328788, + 0.0 + ], + "reference_energy_profile": [ + 0.13104669656604528, + 0.27362240804359317, + 0.3956745413597673, + 0.1582706703338772, + 0.5568998677190393, + 0.1290812494698912, + 0.30441384809091687, + 0.07108191750012338, + 0.913226134609431, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FEYKUP", + "mae": 0.6372082951228502, + "rmse": 0.8375438781738508, + "spearman_correlation": 0.6914766008048604, + "spearman_p_value": 0.026767412987555132, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.18016053134429294, + 0.5404815940328788, + 0.9008026567214646, + 0.0, + 0.7206421253771718, + 0.0, + 0.18016053134429294, + 0.3603210626885859, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.8088904269970953, + 0.3335501682013273, + 0.7833701008930802, + 2.2847886020317674, + 1.1825643014162779, + 2.1088172723539174, + 0.0, + 0.2282588123343885, + 0.718840763438493, + 1.5262131304480135 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FHFPBY", + "mae": 1.1535495845941166, + "rmse": 1.2259400517672483, + "spearman_correlation": 0.642228862990377, + "spearman_p_value": 0.04525914719992685, + "predicted_energy_profile": [ + 0.09008026567214647, + -0.09008026567214647, + 0.0, + -0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294, + 0.3603210626885859, + -0.7206421253771718, + -0.3603210626885859, + 0.0 + ], + "reference_energy_profile": [ + 1.414468472939916, + 1.4139347102027386, + 1.3508252070751041, + 1.2607145698275417, + 1.6119609121233225, + 1.2995845039840788, + 1.4261366225546226, + 0.5219257277203724, + 0.6954635254805908, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FIBREN", + "mae": 0.43649498775336076, + "rmse": 0.6302124995943645, + "spearman_correlation": 0.9240164263936983, + "spearman_p_value": 0.00013295265816009046, + "predicted_energy_profile": [ + 1.2160835865739772, + 1.351203985082197, + 0.18016053134429294, + 2.6573678373283207, + -0.045040132836073235, + 0.0, + 1.351203985082197, + 0.6756019925410985, + 2.522247438820101, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.7444248837418854, + 1.0075613206718117, + 0.1562047862680629, + 1.3874599273549393, + 0.0159755622735247, + 0.0, + 0.7230995434802026, + 0.9223503238754347, + 1.2759133939398453, + 0.28673872037325054 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FIJJUD", + "mae": 0.2705015199832147, + "rmse": 0.31895545863212116, + "spearman_correlation": 0.46124051507083885, + "spearman_p_value": 0.17967486580081515, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.0, + 0.3603210626885859, + 0.09008026567214647, + 0.09008026567214647, + -0.09008026567214647, + -0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.04440305847674608, + 0.530191077850759, + 0.0, + 0.5759062406141311, + 0.39131157705560327, + 0.2894113245420158, + 0.3555573949124664, + 0.3544803708791733, + 0.24315230431966484, + 0.5511637108866125 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FIVPUV", + "mae": 0.42923466190915427, + "rmse": 0.4787824761258316, + "spearman_correlation": 0.9787279253249042, + "spearman_p_value": 8.73148286763855e-07, + "predicted_energy_profile": [ + 3.242889564197273, + 3.06272903285298, + 2.747448103000467, + 3.287929697033346, + 3.1528092985251264, + 2.8375283686726136, + 3.3780099627054923, + 0.09008026567214647, + 3.287929697033346, + 0.0 + ], + "reference_energy_profile": [ + 3.7636614377843216, + 3.598785270587541, + 3.4132957422407344, + 3.816746375989169, + 3.663602943648584, + 3.4340182116720825, + 3.8218568520387635, + 0.13854747533332556, + 3.729186299489811, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FIWLUS", + "mae": 0.03718249880023801, + "rmse": 0.056239550251498516, + "spearman_correlation": 0.9660917830792959, + "spearman_p_value": 5.551570051025844e-06, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.18016053134429294, + 0.5404815940328788, + 0.5404815940328788, + 0.5404815940328788, + 0.0, + 0.6305618597050252, + 0.09008026567214647, + 0.09008026567214647, + 1.171043453737904 + ], + "reference_energy_profile": [ + 0.5688398702768609, + 0.20009209297131747, + 0.5258135460317135, + 0.5315472927177325, + 0.453319123480469, + 0.0, + 0.5970728361280635, + 0.06872153258882463, + 0.10389686084818095, + 1.0269374753115699 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FIXNUV", + "mae": 0.22856944423853848, + "rmse": 0.3453668696703582, + "spearman_correlation": 0.9507803261066831, + "spearman_p_value": 2.419067806828822e-05, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.3603210626885859, + 0.0, + 0.7206421253771718, + -0.18016053134429294, + 0.0, + 0.3603210626885859, + 0.7206421253771718, + 0.8107223910493182, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.6537449675379321, + 0.3701351686613634, + 0.16518813360016793, + 0.7721323708537966, + 0.10081006225664169, + 0.0, + 0.46393960912246257, + 0.6888587987050414, + 1.6797333183931187, + 1.4712775808293372 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FLPNTX10", + "mae": 0.72645372861731, + "rmse": 0.8306571827736607, + "spearman_correlation": 0.593297140095872, + "spearman_p_value": 0.07060448248828252, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.7206421253771718, + 0.9008026567214646, + 0.09008026567214647, + 0.9908829223936111, + 3.3329698298694193, + 3.3329698298694193, + 0.7206421253771718, + 2.882568501508687, + 0.0 + ], + "reference_energy_profile": [ + 1.6169114378280938, + 1.6006686468608677, + 0.050804336089640856, + 0.5147873901296407, + 0.4566186205483973, + 2.602111542597413, + 2.6042993580922484, + 1.430971247376874, + 1.1929941459093243, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOBZIF", + "mae": 0.1320284813436704, + "rmse": 0.167624884571267, + "spearman_correlation": 0.8267515394048879, + "spearman_p_value": 0.0031797140860104173, + "predicted_energy_profile": [ + 0.045040132836073235, + 1.0359230552296843, + 0.585521726868952, + 0.3152809298525126, + 0.22520066418036616, + 0.8557625238853914, + 0.2702407970164394, + 0.0, + 0.3603210626885859, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.1580416433280334, + 1.0707107784692198, + 0.3111622129799798, + 0.321642053546384, + 0.44588230608496815, + 0.6397707349387929, + 0.5233151422580704, + 0.0, + 0.5384090687148273, + 0.24913982418365777 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOGWAZ", + "mae": 0.9413728199508336, + "rmse": 1.0637725868684387, + "spearman_correlation": 0.8109906863144085, + "spearman_p_value": 0.0044141850671481275, + "predicted_energy_profile": [ + 2.342086907475808, + 0.7206421253771718, + 0.0, + 2.2520066418036615, + 2.9726487671808335, + 0.7206421253771718, + 2.882568501508687, + 2.342086907475808, + 2.522247438820101, + 2.7924882358365406 + ], + "reference_energy_profile": [ + 3.6348973714048043, + 0.8887894655345008, + 0.0, + 3.8177055392879993, + 4.005131979705766, + 1.6333614556351677, + 3.849313195911236, + 3.7071855461690575, + 3.924969815532677, + 3.4997914811829105 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOJZUZ", + "mae": 0.0486862684761304, + "rmse": 0.10101344584102737, + "spearman_correlation": 0.9660917830792959, + "spearman_p_value": 5.551570051025844e-06, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.09008026567214647, + 0.4504013283607323, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647, + 0.5404815940328788, + 0.0 + ], + "reference_energy_profile": [ + 0.3331815347773954, + 0.11595120863057673, + 0.450064362375997, + 0.15971549332607538, + 0.17501100548543036, + 0.21327042067423463, + 0.1830855996813625, + 0.06235990091226995, + 0.8488457457860932, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOLMEY", + "mae": 1.0142665355040934, + "rmse": 1.1267947897693187, + "spearman_correlation": 0.9483326481409007, + "spearman_p_value": 2.9285883237761156e-05, + "predicted_energy_profile": [ + 3.06272903285298, + 3.4230500955415657, + 3.4230500955415657, + 3.513130361213712, + 3.6032106268858586, + 3.873451423902298, + 4.233772486590884, + 0.5404815940328788, + 0.0, + 3.1528092985251264 + ], + "reference_energy_profile": [ + 1.8734460389241576, + 2.1996691727545112, + 2.2716415351023898, + 2.2381311617791653, + 2.2682507041608915, + 2.6229369052452967, + 2.8210363757098094, + 0.6272645954741165, + 0.0, + 1.934209173778072 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOLYIO", + "mae": 0.24381857044935906, + "rmse": 0.3097426245146796, + "spearman_correlation": 0.8010018789148143, + "spearman_p_value": 0.016877626327962733, + "predicted_energy_profile": [ + 4.143692220918737, + 0.0, + 4.143692220918737, + 4.774254080623763, + 4.774254080623763, + 4.59409354927947, + 4.774254080623763, + 4.143692220918737 + ], + "reference_energy_profile": [ + 4.615407776553184, + 0.0, + 4.619479014654644, + 4.734698037267663, + 4.9054388490039855, + 4.988403486669995, + 4.837590571143664, + 4.518351195496507 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOMDUG", + "mae": 0.467321432042936, + "rmse": 0.5627293168609792, + "spearman_correlation": 0.49543369430686224, + "spearman_p_value": 0.14536582684147437, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.18016053134429294, + 0.3152809298525126, + 0.0, + 0.22520066418036616, + 0.045040132836073235, + 0.22520066418036616, + 0.1351203985082197, + 0.09008026567214647, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.4392284623463638, + 0.8891572476131842, + 0.8998643777449615, + 0.0, + 0.17613523645559326, + 0.8200273576658219, + 1.1060358515242115, + 0.9157558719743975, + 0.20147834555245936, + 0.5236448320210911 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOPMIG", + "mae": 0.019676387324363394, + "rmse": 0.026879503879747416, + "spearman_correlation": 0.9692233691951196, + "spearman_p_value": 3.7820904179564925e-06, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.0, + 0.0, + 0.2702407970164394, + 0.2702407970164394, + 0.09008026567214647, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.08797222550492734, + 0.18605007883161306, + 0.0, + 0.1278392414096743, + 0.01135218096897006, + 0.03155576658900827, + 0.32616369356401265, + 0.25959808100014925, + 0.09453144145663828, + 0.21724310528952628 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOWPOW", + "mae": 0.3400253299677415, + "rmse": 0.3847952609300373, + "spearman_correlation": 0.22247460415730486, + "spearman_p_value": 0.536717281554852, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.0, + -0.09008026567214647, + -0.045040132836073235, + 0.0, + -0.045040132836073235, + -0.045040132836073235, + 0.0, + 0.045040132836073235, + 0.0 + ], + "reference_energy_profile": [ + 0.3508568132529035, + 0.49345551314763725, + 0.22827224456705153, + 0.49481477960944176, + 0.5441840548301116, + 0.135734278941527, + 0.19683804723899812, + 0.0, + 0.5347333016106859, + 0.15112346946261823 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FOYLIO", + "mae": 0.3438467882815856, + "rmse": 0.42510472947512484, + "spearman_correlation": 0.6504589317376691, + "spearman_p_value": 0.041705451082804046, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.3152809298525126, + 0.1351203985082197, + 0.0, + 0.585521726868952, + 0.4053611955246591, + 0.22520066418036616, + 0.3603210626885859, + 0.22520066418036616, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.7256088596768677, + 0.7383050706703216, + 0.1385047808289528, + 0.0, + 1.1796820418676361, + 0.6050110454671085, + 0.6473365570418537, + 1.1241803657030687, + 0.36780624196399003, + 0.7946014211047441 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FPAMCA", + "mae": 0.108063148700888, + "rmse": 0.12766184520230017, + "spearman_correlation": 0.5765154448910044, + "spearman_p_value": 0.08105850193509814, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.045040132836073235, + 0.0, + 0.045040132836073235, + 0.0, + -0.045040132836073235, + 0.09008026567214647, + 0.045040132836073235, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.25723595009185374, + 0.18060118425637484, + 0.1476817341754213, + 0.13035237230360508, + 0.14292482833843678, + 0.10655605525244027, + 0.13470153510570526, + 0.2794068406801671, + 0.01645191665738821, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUCFIS", + "mae": 0.08851844677883387, + "rmse": 0.1150739639737948, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.6305618597050252, + 0.49544146119680554, + 0.045040132836073235, + 0.3152809298525126, + 0.9458427895575379, + 0.0, + 0.18016053134429294, + 0.3603210626885859, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.3679717117920518, + 0.617565093562007, + 0.5302894400665537, + 0.15944551245775074, + 0.45970987319014966, + 1.0299807480769232, + 0.0, + 0.24154021823778749, + 0.32417476968839765, + 0.7044717421522364 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUDVUV", + "mae": 0.12668128511695143, + "rmse": 0.1751886320947802, + "spearman_correlation": 0.9634325446441845, + "spearman_p_value": 7.484641255317349e-06, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.3152809298525126, + 0.6305618597050252, + 0.045040132836073235, + 1.756565180606856, + 0.0, + 0.6756019925410985, + 0.6756019925410985, + 0.4504013283607323, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.40387503028614447, + 0.12391512416070327, + 0.7703699513804168, + 0.11905272264266387, + 2.149597796611488, + 0.0, + 0.7660290485364385, + 0.7773532432620414, + 0.44760237663285807, + 0.45526318612974137 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUGSIJ", + "mae": 0.686349994721741, + "rmse": 0.7734135854458434, + "spearman_correlation": 0.9848069807617047, + "spearman_p_value": 2.2888344854823721e-07, + "predicted_energy_profile": [ + 2.702407970164394, + 3.6032106268858586, + 1.2611237194100504, + 3.7833711582301515, + 0.0, + 0.0, + 0.7206421253771718, + 0.5404815940328788, + 3.06272903285298, + 1.4412842507543435 + ], + "reference_energy_profile": [ + 3.410340172238648, + 4.162537587340921, + 1.560676209628582, + 4.440776218660176, + 0.6433046637102962, + 0.0, + 1.5841876352205873, + 1.3019391563721001, + 4.0295546925626695, + 2.845434089191258 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUHHAR", + "mae": 0.46470072243157723, + "rmse": 0.49623978212400033, + "spearman_correlation": 0.7237859573806376, + "spearman_p_value": 0.017958255125580927, + "predicted_energy_profile": [ + 0.1351203985082197, + -0.18016053134429294, + 0.1351203985082197, + 0.0, + 0.09008026567214647, + 0.09008026567214647, + 0.1351203985082197, + 0.045040132836073235, + 0.1351203985082197, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.7353177647455595, + 0.15587575739482418, + 0.6607662143069319, + 0.0, + 0.5852327100001276, + 0.5535120823187754, + 0.7536955669638701, + 0.6334956402424723, + 0.597363032924477, + 0.6023103151237592 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUHLID", + "mae": 0.08180742603551518, + "rmse": 0.09732865834938911, + "spearman_correlation": 0.9170316077960288, + "spearman_p_value": 0.000187378533873736, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.2702407970164394, + 0.4504013283607323, + 0.0, + 0.18016053134429294, + 0.2702407970164394, + 0.2702407970164394, + 0.0, + 0.7206421253771718, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.0255826732609421, + 0.3811847507022321, + 0.518123168265447, + 0.11466092360205948, + 0.3436397558543831, + 0.3064874531701207, + 0.318558280589059, + 0.0, + 0.8885399501305073, + 0.40462982445023954 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUJRUX", + "mae": 0.24877383098475989, + "rmse": 0.31251558495133347, + "spearman_correlation": 0.9300954818304988, + "spearman_p_value": 9.596084056886826e-05, + "predicted_energy_profile": [ + 0.9458427895575379, + 1.4863243835904167, + 0.8107223910493182, + 0.5404815940328788, + 0.9458427895575379, + 1.7115250477707828, + 1.53136451642649, + 0.0, + 1.351203985082197, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.5449506002478302, + 1.0586288623744622, + 0.6861545285210013, + 0.6269768403144553, + 0.8509123178664595, + 1.324775051791221, + 1.1972293353173882, + 0.0, + 0.7705819511320442, + 0.26363112207036465 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUMBOE", + "mae": 0.2430467916375275, + "rmse": 0.28775371935995864, + "spearman_correlation": 0.9231861823449954, + "spearman_p_value": 0.00013871724475732105, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294, + 0.4053611955246591, + 0.3603210626885859, + 0.3603210626885859, + 0.22520066418036616, + -0.09008026567214647, + 0.3603210626885859, + 0.0 + ], + "reference_energy_profile": [ + 0.3039126086514443, + 0.21785740018822253, + 0.3077535063493997, + 0.8400281534995884, + 0.5986871205968782, + 0.7818908502813429, + 0.7199806815478951, + 0.017565614194609225, + 0.6245578258531168, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUNXUH", + "mae": 0.06172728112792909, + "rmse": 0.09884137607244663, + "spearman_correlation": 0.9384325296637391, + "spearman_p_value": 5.833512994394843e-05, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.09008026567214647, + 0.045040132836073235, + 0.22520066418036616, + 0.0, + 0.045040132836073235, + 0.09008026567214647, + 0.045040132836073235, + 0.22520066418036616, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.405102320946753, + 0.09751296055037528, + 0.0036251686979085207, + 0.22766949783544987, + 0.0, + 0.027775951428338885, + 0.08444905979558825, + 0.08390699769370258, + 0.4413033330347389, + 0.468510803533718 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUNYAO", + "mae": 0.06066564078300345, + "rmse": 0.09658682896563094, + "spearman_correlation": 0.9390418473114204, + "spearman_p_value": 5.610181924931429e-05, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.18016053134429294, + 0.2702407970164394, + 0.7206421253771718, + 0.0, + 0.09008026567214647, + 0.4053611955246591, + 0.18016053134429294, + 0.045040132836073235, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.18060520477592945, + 0.2716794832376763, + 0.21973830950446427, + 0.8038439153460786, + 0.0, + 0.09787289297673851, + 0.6641085876617581, + 0.17241912544704974, + 0.04902109096292406, + 0.5278357381466776 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUPFIF", + "mae": 0.16938297513315353, + "rmse": 0.22370116247245433, + "spearman_correlation": 0.38905954795524134, + "spearman_p_value": 0.266477921200522, + "predicted_energy_profile": [ + 0.18016053134429294, + -0.045040132836073235, + 0.5404815940328788, + 0.0, + 0.2702407970164394, + 0.045040132836073235, + 0.09008026567214647, + 0.3603210626885859, + 0.1351203985082197, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.048172224313020706, + 0.03408097510691732, + 0.4760750412242487, + 0.0, + 0.31560970144346356, + 0.3741570438724011, + 0.4171120226383209, + 0.29714423802215606, + 0.5991640578722581, + 0.3509058669442311 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FURACM", + "mae": 0.050788874850754596, + "rmse": 0.06948409545810322, + "spearman_correlation": 0.497468338163091, + "spearman_p_value": 0.1434614655950856, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.0, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.17019827023614198, + 0.03354183223564178, + 0.0876534526469186, + 0.05560787406284362, + 0.12861257034819573, + 0.09579618996940553, + 0.15850472589954734, + 0.0535480510443449, + 0.01580206153448671, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FURKEI", + "mae": 0.3017850584277998, + "rmse": 0.35468582949426997, + "spearman_correlation": 0.9207488243118473, + "spearman_p_value": 0.000156706998130427, + "predicted_energy_profile": [ + 1.0809631880657575, + 0.8107223910493182, + 1.0809631880657575, + 1.171043453737904, + 0.9908829223936111, + 0.4504013283607323, + 0.5404815940328788, + 0.0, + 0.8107223910493182, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.7000287848059088, + 0.23372710961848497, + 0.564073377288878, + 1.2891269330866635, + 0.773188903927803, + 0.17437863280065358, + 0.46814662124961615, + 0.0, + 0.3567351542878896, + 0.495893970830366 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FURSEM01", + "mae": 0.053991747246362076, + "rmse": 0.07638299714069811, + "spearman_correlation": 0.9601136296387952, + "spearman_p_value": 1.0552026892687633e-05, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.3603210626885859, + 0.5404815940328788, + 0.0, + 0.9008026567214646, + 0.5404815940328788, + 0.6305618597050252, + 0.9008026567214646, + 0.5404815940328788, + 1.0809631880657575 + ], + "reference_energy_profile": [ + 0.8437435140367597, + 0.3451856807805598, + 0.36293547390960157, + 0.0, + 0.9291314925067127, + 0.6778240541461855, + 0.6056287284009159, + 0.8673224868252873, + 0.5895301403943449, + 1.1220448920503259 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_FUSZOI", + "mae": 0.20743570463508804, + "rmse": 0.2442921115209289, + "spearman_correlation": 0.7517848542577158, + "spearman_p_value": 0.012153913321796335, + "predicted_energy_profile": [ + 0.5404815940328788, + 1.0809631880657575, + 0.18016053134429294, + 0.5404815940328788, + 0.3603210626885859, + 0.7206421253771718, + 0.7206421253771718, + 0.5404815940328788, + 0.7206421253771718, + 0.0 + ], + "reference_energy_profile": [ + 0.3049343046732247, + 0.6880884002894163, + 0.41121121239848435, + 0.3423504598904401, + 0.2997986632399261, + 0.49780476675368845, + 0.3993492708541453, + 0.1718722665682435, + 0.6771509114187211, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GAKWIY", + "mae": 0.47094987748350203, + "rmse": 0.5726694827184536, + "spearman_correlation": 0.9908673886137245, + "spearman_p_value": 3.010166323417489e-08, + "predicted_energy_profile": [ + 0.09008026567214647, + 3.9635316895744443, + 0.09008026567214647, + 0.0, + 0.0, + 0.2702407970164394, + 0.8107223910493182, + 2.7924882358365406, + 0.8107223910493182, + 1.171043453737904 + ], + "reference_energy_profile": [ + 0.4189593365881592, + 4.099206921411678, + 0.40423738001845777, + 0.0, + 0.34818840818479657, + 0.6442387209972367, + 1.462845380185172, + 3.9997965686488897, + 1.4768633901840076, + 1.8540721582248807 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GALMOV", + "mae": 0.08512860214391403, + "rmse": 0.10279140568982349, + "spearman_correlation": 0.779773029163932, + "spearman_p_value": 0.013205186732060023, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.2702407970164394, + 0.4053611955246591, + 0.22520066418036616, + -0.045040132836073235, + 0.0, + 0.0, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.19037918013054878, + 0.17499177809804678, + 0.27781337266787887, + 0.06098550476599485, + 0.052609377074986696, + 0.0, + 0.024984402814880013, + 0.0435814899392426, + 0.2231486642267555 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GALSEM", + "mae": 0.14913725237315786, + "rmse": 0.20842075333914534, + "spearman_correlation": 0.8003909113353246, + "spearman_p_value": 0.005416207458694366, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.5404815940328788, + 0.6305618597050252, + 0.0, + 0.7206421253771718, + 0.5404815940328788, + 1.351203985082197, + 0.5404815940328788, + 0.5404815940328788, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.4837704364908859, + 0.6838639959460124, + 0.6331572275375947, + 0.0, + 1.2243444175692275, + 0.811961876694113, + 1.4160027273464948, + 0.3669629350770265, + 0.7464428633684292, + 0.45288546313531697 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GANFIK", + "mae": 0.29347623253375443, + "rmse": 0.33429734939214856, + "spearman_correlation": 0.9544117035777014, + "spearman_p_value": 1.788267475290004e-05, + "predicted_energy_profile": [ + 0.5404815940328788, + 3.7833711582301515, + 0.0, + 3.693290892558005, + 3.693290892558005, + 3.6032106268858586, + 3.873451423902298, + 0.3603210626885859, + 1.4412842507543435, + 1.53136451642649 + ], + "reference_energy_profile": [ + 0.5877774496329948, + 4.154690342023969, + 0.0, + 4.087517301319167, + 4.031607371405698, + 4.075096179265529, + 4.150123766041361, + 0.6284604538232088, + 0.912289823172614, + 1.29345183132682 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GASPUL", + "mae": 0.3669969212406892, + "rmse": 0.3943506757786306, + "spearman_correlation": 0.6139845991168652, + "spearman_p_value": 0.058980962369036986, + "predicted_energy_profile": [ + -0.2702407970164394, + 0.2702407970164394, + 0.0, + -0.3603210626885859, + 0.22520066418036616, + -0.1351203985082197, + -0.18016053134429294, + -0.22520066418036616, + -0.22520066418036616, + -0.4053611955246591 + ], + "reference_energy_profile": [ + 0.1389215156668797, + 0.534033989184536, + 0.0, + 0.09335687477141619, + 0.5292232657084242, + 0.31360480247531086, + 0.31856315140612423, + 0.19340302783530205, + 0.12997475161682814, + 0.11272398149594665 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GASXED", + "mae": 0.18212094704638815, + "rmse": 0.22060664094465618, + "spearman_correlation": 0.7246315678266502, + "spearman_p_value": 0.017759357365692417, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.0, + 0.0, + 0.045040132836073235, + 0.0, + 0.18016053134429294, + -0.045040132836073235, + -0.045040132836073235, + 0.0, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.4736696173204109, + 0.0, + 0.32805708795785904, + 0.20103290723636746, + 0.15763779205735773, + 0.43891304347198457, + 0.06532237841747701, + 0.035614969790913165, + 0.06347060424741358, + 0.28269173414446414 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GATPOG", + "mae": 0.2551340014808837, + "rmse": 0.31884937571436167, + "spearman_correlation": 0.9141792475183746, + "spearman_p_value": 0.0002137492562433647, + "predicted_energy_profile": [ + 0.7206421253771718, + 1.351203985082197, + 0.9008026567214646, + 0.0, + 0.3603210626885859, + 0.0, + 0.0, + 1.0809631880657575, + 0.2702407970164394, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 1.1491369748255238, + 1.3709744384977967, + 1.0064908855129033, + 0.3550352370366454, + 0.7576589932432398, + 0.0, + 0.17388235311955214, + 1.6946563294623047, + 0.1557017012964934, + 0.7933000536868349 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GAVMIZ", + "mae": 0.25984498358937796, + "rmse": 0.3240507413019116, + "spearman_correlation": 0.6808542089216724, + "spearman_p_value": 0.03021117068836833, + "predicted_energy_profile": [ + 0.9458427895575379, + -0.3152809298525126, + 0.09008026567214647, + -0.1351203985082197, + -0.3603210626885859, + 0.09008026567214647, + 0.0, + 0.585521726868952, + -0.18016053134429294, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.8139446717686951, + 0.22165819990914315, + 0.10215074243023992, + 0.2956028722692281, + 0.14574632502626628, + 0.3347280928865075, + 0.0, + 0.4310409277677536, + 0.26837884495034814, + 0.7636453101877123 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GEBJOM", + "mae": 0.07404682722859499, + "rmse": 0.09406699376062205, + "spearman_correlation": 0.880104160502229, + "spearman_p_value": 0.0007803700680961103, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.6305618597050252, + 0.3603210626885859, + 0.0, + 0.6305618597050252, + 0.4504013283607323, + 0.6305618597050252, + 0.5404815940328788, + 0.4504013283607323, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.4245114487130195, + 0.7544167183805257, + 0.5067087654024363, + 0.0, + 0.5945770364487544, + 0.6163360410137102, + 0.655402458505705, + 0.6309784047771245, + 0.5660969240125269, + 0.7025192087749019 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GEHKIN", + "mae": 0.1757442236448581, + "rmse": 0.21296996486741587, + "spearman_correlation": 0.9361745372672995, + "spearman_p_value": 6.71887325840291e-05, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.2702407970164394, + 0.3603210626885859, + 0.4504013283607323, + 0.2702407970164394, + 0.22520066418036616, + 0.6305618597050252, + 0.0, + 0.045040132836073235, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.5559888433199376, + 0.4115856064017862, + 0.6166762936627492, + 0.683251608745195, + 0.41171907575335354, + 0.50276996626053, + 1.0506445234641433, + 0.0, + 0.17694995400961488, + 0.0953044678317383 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GEJJUA", + "mae": 0.11819074631383812, + "rmse": 0.1421480109538498, + "spearman_correlation": 0.8559555669892758, + "spearman_p_value": 0.0015770628561975494, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.3603210626885859, + 0.3603210626885859, + -0.18016053134429294, + 0.0, + 0.5404815940328788, + 0.0 + ], + "reference_energy_profile": [ + 0.0, + 0.2838949430733919, + 0.1632610489614308, + 0.1763000153005123, + 0.4488901090808213, + 0.539629231672734, + 0.07519208267331123, + 0.171677035279572, + 0.5755319260060787, + 0.1550163570791483 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GEJLAI", + "mae": 0.4710423094981965, + "rmse": 0.5048677083268532, + "spearman_correlation": 0.8282832108387959, + "spearman_p_value": 0.003074774223571237, + "predicted_energy_profile": [ + 0.1351203985082197, + 0.0, + 0.0, + 0.4504013283607323, + 0.4053611955246591, + 0.18016053134429294, + 0.0, + 0.3152809298525126, + 0.49544146119680554, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.7688275651307777, + 0.6429539179662243, + 0.0, + 0.902343284280505, + 0.8753940446767956, + 0.6021114398026839, + 0.6881354347569868, + 0.794462735299021, + 0.9887029528617859, + 0.4742976978304796 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GEKWAU", + "mae": 0.11027739043437015, + "rmse": 0.13141051440815324, + "spearman_correlation": 0.3524522922897017, + "spearman_p_value": 0.31785766033992174, + "predicted_energy_profile": [ + -0.045040132836073235, + 0.1351203985082197, + -0.09008026567214647, + -0.045040132836073235, + 0.045040132836073235, + 0.0, + 0.045040132836073235, + -0.045040132836073235, + -0.045040132836073235, + 0.0 + ], + "reference_energy_profile": [ + 0.1900233959313482, + 0.17936481058131903, + 0.005679021589457989, + 0.10371320403646678, + 0.21305800997652113, + 0.12583290983457118, + 0.06516112468671054, + 0.03948706842493266, + 0.13541422644630075, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GIFZAW", + "mae": 0.36814075527418133, + "rmse": 0.5021727744867815, + "spearman_correlation": 0.8719674296463189, + "spearman_p_value": 0.0010044418544527152, + "predicted_energy_profile": [ + 0.7206421253771718, + 1.171043453737904, + 0.8107223910493182, + 0.9008026567214646, + 0.585521726868952, + 0.3603210626885859, + 0.7206421253771718, + 0.9008026567214646, + 0.0, + -0.045040132836073235 + ], + "reference_energy_profile": [ + 0.9203071943484247, + 1.3092233261559159, + 1.0212301493156701, + 1.7722411639988422, + 0.7524752353783697, + 0.4650643558707088, + 1.532478536479175, + 1.8553805587580428, + 0.0, + 0.1784650981426239 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GIHKAJ", + "mae": 0.08767992508192515, + "rmse": 0.10605704031455353, + "spearman_correlation": 0.8936211492096949, + "spearman_p_value": 0.0004918730190819994, + "predicted_energy_profile": [ + 0.5404815940328788, + 1.0359230552296843, + 0.3603210626885859, + 0.0, + 0.6305618597050252, + 0.6756019925410985, + 0.3152809298525126, + 0.49544146119680554, + 0.6756019925410985, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.6160884829005226, + 1.0500435827998444, + 0.435656268033199, + 0.0, + 0.7865785951726139, + 0.8480930947698653, + 0.3644650640198961, + 0.6717585035366938, + 0.5761275921249762, + 0.8689756054664031 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GIHTUM", + "mae": 0.5354781325873186, + "rmse": 0.6594920570880823, + "spearman_correlation": 0.8997002046464955, + "spearman_p_value": 0.00039167359562948404, + "predicted_energy_profile": [ + 3.242889564197273, + 0.0, + 0.3603210626885859, + 3.06272903285298, + 3.513130361213712, + 3.3329698298694193, + 0.4504013283607323, + 2.522247438820101, + 1.9817658447872222, + 1.9817658447872222 + ], + "reference_energy_profile": [ + 4.486189101124182, + 0.0, + 0.98633230663836, + 3.846934558590874, + 3.971978946356103, + 3.3668861160986125, + 1.0586907328106463, + 2.00845302361995, + 2.100243298569694, + 2.9497047192417085 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GIHWUP", + "mae": 0.2749371578056977, + "rmse": 0.3933543069776559, + "spearman_correlation": 0.7470416847981081, + "spearman_p_value": 0.013028073748283244, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.18016053134429294, + 0.18016053134429294, + 1.0809631880657575, + 0.0, + 1.2611237194100504, + 0.09008026567214647, + 0.2702407970164394, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.293904492049478, + 0.30732591066043824, + 0.3653792286058888, + 0.27716351742856205, + 0.04491258750203997, + 0.42259589256718755, + 0.31400016986299306, + 0.463114405865781, + 0.0, + 0.12912967707961798 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GIKJOZ", + "mae": 0.1574349847111532, + "rmse": 0.19062129778522013, + "spearman_correlation": 0.6462303276414968, + "spearman_p_value": 0.04350700501866241, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.4504013283607323, + 0.6305618597050252, + -0.18016053134429294, + 0.3603210626885859, + 0.2702407970164394, + 0.0, + 0.0, + 0.2702407970164394, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.14082156028598547, + 0.05537732469383627, + 0.36203820328228176, + 0.028279971331357956, + 0.28620050742756575, + 0.45125707099214196, + 0.11079468310344964, + 0.0, + 0.33465586591046304, + 0.0375646649627015 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_GINKUJ", + "mae": 0.12026254311671222, + "rmse": 0.14940859440296603, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 3.7833711582301515, + 0.3603210626885859, + 4.413933017935177, + 3.9635316895744443, + 4.32385275226303, + 0.0, + 3.6032106268858586, + 4.143692220918737, + 1.2611237194100504, + 1.351203985082197 + ], + "reference_energy_profile": [ + 3.927258655312471, + 0.3932778820162639, + 4.711687526665628, + 3.9125976130599156, + 4.510469940840267, + 0.0, + 3.493176792282611, + 4.31031648744829, + 1.288560591521673, + 1.537584352772683 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HADLAZ", + "mae": 0.1451999347558257, + "rmse": 0.1816657969001932, + "spearman_correlation": 0.9483326481409007, + "spearman_p_value": 2.9285883237761156e-05, + "predicted_energy_profile": [ + 11.800514803051186, + 0.7206421253771718, + 11.665394404542967, + 12.070755600067626, + 11.755474670215113, + 0.0, + 0.2702407970164394, + 0.18016053134429294, + 0.0, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 11.81558744830545, + 0.37585664517246187, + 11.44355628779158, + 11.929986814036965, + 11.91196578310337, + 0.0, + 0.38778651517350227, + 0.06279332947451621, + 0.041305926628410816, + 0.15357696858700365 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HALDOL", + "mae": 0.6374920947951926, + "rmse": 0.7819879044308616, + "spearman_correlation": 0.5365953413208117, + "spearman_p_value": 0.10978950392207787, + "predicted_energy_profile": [ + -0.18016053134429294, + 0.0, + 1.351203985082197, + 0.2702407970164394, + 0.4504013283607323, + 0.5404815940328788, + 0.5404815940328788, + 0.2702407970164394, + -0.3603210626885859, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.8359124067937955, + 0.0, + 1.017195828142576, + 0.38361366000026464, + 0.6674014016753063, + 1.4663542180787772, + 1.8055636578937992, + 1.3863544904161245, + 0.683608740218915, + 0.7037897950503975 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HALJOT", + "mae": 0.48427573043577327, + "rmse": 0.5850090724445458, + "spearman_correlation": 0.9141792475183746, + "spearman_p_value": 0.0002137492562433647, + "predicted_energy_profile": [ + 0.18016053134429294, + 2.4321671731479544, + 1.0809631880657575, + 2.747448103000467, + 0.9458427895575379, + 2.6573678373283207, + 2.6573678373283207, + 2.6573678373283207, + -0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.0838679150911048, + 1.7955567530589178, + 0.6516607939265668, + 1.8918878402328119, + 0.8184966907138005, + 1.8626804273808375, + 1.7797189648263156, + 1.8727895341580734, + 0.15065066097304225, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HALOPE", + "mae": 0.3761524033391372, + "rmse": 0.45629606939427864, + "spearman_correlation": 0.7696969696969697, + "spearman_p_value": 0.009221952722215994, + "predicted_energy_profile": [ + 2.342086907475808, + -0.09008026567214647, + 4.32385275226303, + 1.0809631880657575, + 1.8916855791150757, + -0.4504013283607323, + 0.0, + 0.4504013283607323, + 0.3603210626885859, + -0.18016053134429294 + ], + "reference_energy_profile": [ + 2.4302830728702247, + 0.4517853711731732, + 3.7904456255491823, + 0.6917974269017577, + 1.0681950559373945, + 0.040941999992355704, + 0.0, + 0.1675292388536036, + 0.3361070812679827, + 0.4068088894709945 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HALSES", + "mae": 0.7230161350578351, + "rmse": 0.8470858044943629, + "spearman_correlation": 0.09756278933105667, + "spearman_p_value": 0.7886012474690365, + "predicted_energy_profile": [ + -0.6305618597050252, + -0.3603210626885859, + 0.0, + 0.2702407970164394, + 0.3603210626885859, + 0.6305618597050252, + 0.2702407970164394, + 0.09008026567214647, + -0.5404815940328788, + -0.6305618597050252 + ], + "reference_energy_profile": [ + 0.6798662429209799, + 0.8154800813645124, + 0.0, + 1.1009500918444246, + 0.7242075463291258, + 0.23858168860897422, + 0.9191188418772072, + 0.3049146106932312, + 0.6385608345735818, + 0.4840394761413336 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HASCOT", + "mae": 0.22483690471497098, + "rmse": 0.24594943318774842, + "spearman_correlation": 0.7195255713165428, + "spearman_p_value": 0.018983898642659126, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.09008026567214647, + -0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.1351203985082197, + 0.1351203985082197, + 0.18016053134429294, + -0.045040132836073235, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.31282936700154096, + 0.2671422369312495, + 0.26694853545632213, + 0.0, + 0.378475021221675, + 0.42377197835594416, + 0.44911524991039187, + 0.3728064565220848, + 0.1927990629337728, + 0.35016339702997357 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HATKES", + "mae": 0.4235849056964617, + "rmse": 0.46747403058761244, + "spearman_correlation": 0.7402521454763437, + "spearman_p_value": 0.014354624477648778, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.0, + 0.9008026567214646, + 0.9008026567214646, + 1.8916855791150757, + 0.6305618597050252, + 0.8107223910493182, + 0.9008026567214646, + 0.9908829223936111, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.5674694039626047, + 0.0, + 0.10209365980699658, + 0.5886396779678762, + 1.4437683945288882, + 0.23432567657437176, + 0.363596158567816, + 0.5369007028639317, + 0.3834460409125313, + 0.28169699804857373 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HAVJET", + "mae": 0.022158583701368924, + "rmse": 0.035767747694780055, + "spearman_correlation": 0.7489611211156163, + "spearman_p_value": 0.012669197121179582, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.18016053134429294, + 0.1351203985082197, + 0.0, + 0.1351203985082197, + 0.1351203985082197, + 0.09008026567214647, + 0.18016053134429294, + 0.22520066418036616, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.24861972243525088, + 0.14212564239278436, + 0.12693650764413178, + 0.0, + 0.14337954809889197, + 0.13953402580227703, + 0.09025009803008288, + 0.1746336326468736, + 0.12933083344250917, + 0.09741173824295402 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HAVLUL", + "mae": 0.49236271554205935, + "rmse": 0.5675443010989443, + "spearman_correlation": 0.04308202184276645, + "spearman_p_value": 0.905932801229498, + "predicted_energy_profile": [ + -0.4504013283607323, + -0.3603210626885859, + -0.18016053134429294, + -0.18016053134429294, + -0.5404815940328788, + 0.09008026567214647, + -0.3603210626885859, + 0.0, + -0.3603210626885859, + -0.2702407970164394 + ], + "reference_energy_profile": [ + 0.5063572830986232, + 0.017779773799702525, + 0.1780381533317268, + 0.7048641263972968, + 0.15330098941922188, + 0.2644242055248469, + 0.14839383261278272, + 0.0, + 0.04843449452891946, + 0.2897065922152251 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HAVRUR", + "mae": 0.08398156661293898, + "rmse": 0.11129256400608542, + "spearman_correlation": 0.9544117035777014, + "spearman_p_value": 1.788267475290004e-05, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.18016053134429294, + 0.6305618597050252, + 0.0, + 0.6305618597050252, + 0.4504013283607323, + 0.9908829223936111, + 0.5404815940328788, + 0.7206421253771718, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.4279862882103771, + 0.048924116301350296, + 0.7303049775073305, + 0.0, + 0.5998050939524546, + 0.7150299836648628, + 1.116173466667533, + 0.5144984703511, + 0.7557183362077922, + 0.9602382646407932 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HBFRAN", + "mae": 0.0896842005237271, + "rmse": 0.10593082891183683, + "spearman_correlation": 0.8211284634557716, + "spearman_p_value": 0.00358710884807954, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.22520066418036616, + 0.765682258213245, + 0.765682258213245, + -0.045040132836073235, + 0.0, + -0.09008026567214647, + 0.09008026567214647, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.12227452383376658, + 0.18107206682907417, + 0.2551000754465349, + 0.707505697675515, + 0.8568317094468512, + 0.0745208149892278, + 0.0, + 0.052933854109141976, + 0.11284755502128974, + 0.038847368909046054 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HECHEC", + "mae": 0.07878165111088108, + "rmse": 0.09330660770938615, + "spearman_correlation": 0.9566355184455129, + "spearman_p_value": 1.468026116414938e-05, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.3603210626885859, + 0.18016053134429294, + 0.0, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.9008026567214646, + 0.0 + ], + "reference_energy_profile": [ + 0.5990966386161745, + 0.4271121150813997, + 0.2513168225996196, + 0.07106526289135218, + 0.18256754660978913, + 0.18711434723809361, + 0.27725635934621096, + 0.27865901170298457, + 0.8286599097773433, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEHVOF", + "mae": 0.46721941614171303, + "rmse": 0.511182221002429, + "spearman_correlation": 0.966401527166472, + "spearman_p_value": 5.35349754223475e-06, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.6305618597050252, + 0.7206421253771718, + 0.3603210626885859, + 0.4504013283607323, + 0.4504013283607323, + 0.3603210626885859, + 0.2702407970164394, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.8101346035255119, + 1.3686400629812852, + 1.4707171941408888, + 0.6937464617658406, + 0.9933570763096213, + 1.0101482924073935, + 0.8167773825116456, + 0.6915719796670601, + 0.0, + 0.5103920006658882 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEJTAR", + "mae": 0.14613107397867156, + "rmse": 0.185574729776234, + "spearman_correlation": 0.6179143806533246, + "spearman_p_value": 0.1910939016901931, + "predicted_energy_profile": [ + 9.278267364231086, + 0.0, + 0.18016053134429294, + -0.045040132836073235, + 0.0, + -0.045040132836073235 + ], + "reference_energy_profile": [ + 9.428146737394854, + 0.0, + 0.5308278331067413, + 0.04291490977630019, + 0.06698548491112888, + 0.17625910858623683 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEKROE", + "mae": 0.15237985695881756, + "rmse": 0.16987630561331193, + "spearman_correlation": 0.9756278933105668, + "spearman_p_value": 1.4989656502286886e-06, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.585521726868952, + 0.0, + 0.3603210626885859, + 0.6756019925410985, + 0.585521726868952, + 1.171043453737904, + 0.18016053134429294, + 0.8107223910493182, + 0.765682258213245 + ], + "reference_energy_profile": [ + 0.6819844318088144, + 0.39297763246577233, + 0.0, + 0.23697726672980934, + 0.4414875522488728, + 0.39770804543513805, + 0.94902239064686, + 0.13268613966647536, + 0.5786785247037187, + 0.60997698106803 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEKZAY", + "mae": 0.1704181654414752, + "rmse": 0.2172494360745445, + "spearman_correlation": 0.8475767323135548, + "spearman_p_value": 0.001956376088301852, + "predicted_energy_profile": [ + 0.0, + 2.0718461104593686, + 2.342086907475808, + 1.8016053134429293, + 1.6214447820986364, + 2.4321671731479544, + 1.9817658447872222, + 2.342086907475808, + 1.53136451642649, + 1.6214447820986364 + ], + "reference_energy_profile": [ + 0.0, + 1.9438485512509942, + 1.9406663868576288, + 1.9657783684087917, + 1.7530582069884986, + 2.5958730635466054, + 2.0559414823073894, + 2.1592250720132142, + 1.5611734435660765, + 1.193019977887161 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEMLOA", + "mae": 1.0582026184261313, + "rmse": 1.2429278527493302, + "spearman_correlation": 0.8303030303030302, + "spearman_p_value": 0.002940227023279509, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.9008026567214646, + 1.7115250477707828, + 1.9817658447872222, + 0.0, + 0.7206421253771718, + 2.342086907475808, + 1.53136451642649, + 1.2611237194100504, + 3.6032106268858586 + ], + "reference_energy_profile": [ + 2.132829641457647, + 2.7395158775616437, + 3.0542722552781925, + 2.5144073689589277, + 0.0, + 1.0642787743126974, + 3.1010500945849344, + 3.6216525491327047, + 2.885713534313254, + 4.331549924565479 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEMWUR", + "mae": 0.05300870986584152, + "rmse": 0.0625422529630054, + "spearman_correlation": 0.6776902458085621, + "spearman_p_value": 0.03129249854637764, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.16267778258770704, + 0.06542029744014144, + 0.19700614886824042, + 0.16056585358455777, + 0.17008547147270292, + 0.08254953962750733, + 0.04395188298076391, + 0.0, + 0.20108157757204026, + 0.13024867267813534 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEMXIG", + "mae": 0.17380181330508218, + "rmse": 0.20932745658479465, + "spearman_correlation": 0.48241815132442173, + "spearman_p_value": 0.1579113098605399, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294, + 0.09008026567214647, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.1751711426768452, + 0.45150001416914165, + 0.0, + 0.4613780651707202, + 0.34578076167963445, + 0.12586424127221107, + 0.3960992661304772, + 0.2978092869743705, + 0.36168431607075036, + 0.2837957153096795 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEPGAK", + "mae": 0.14859711556129562, + "rmse": 0.21116834643382967, + "spearman_correlation": 0.9354953314429287, + "spearman_p_value": 7.003621682809505e-05, + "predicted_energy_profile": [ + 0.5404815940328788, + 1.6214447820986364, + 1.0809631880657575, + 0.18016053134429294, + 0.3603210626885859, + 0.0, + 0.3603210626885859, + 0.3603210626885859, + 0.7206421253771718, + 0.0 + ], + "reference_energy_profile": [ + 0.849930695258081, + 1.9964424916543067, + 1.2885127689223737, + 0.18431996717117727, + 0.37351482757367194, + 0.0, + 0.2847896385937929, + 0.7514978868421167, + 0.7481606716755778, + 0.08239476871676743 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEPKUI", + "mae": 0.6500341020128909, + "rmse": 0.8979731852289673, + "spearman_correlation": 0.0, + "spearman_p_value": 1.0, + "predicted_energy_profile": [ + 0.3603210626885859, + 1.0809631880657575, + 1.2611237194100504, + 0.0, + 1.6214447820986364, + 1.4412842507543435, + 1.8016053134429293, + 0.9008026567214646, + 1.4412842507543435, + 1.6214447820986364 + ], + "reference_energy_profile": [ + 0.3479099073447287, + 1.0745063992217183, + 1.2291216952726245, + 0.0, + 0.26431166054680943, + 0.11714878398925066, + 0.5392697560600936, + 1.0301064341329038, + 0.3813709747046232, + 0.30479492945596576 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEPYAC", + "mae": 0.5872175776867852, + "rmse": 0.8967828047919014, + "spearman_correlation": 0.8571428571428573, + "spearman_p_value": 0.013697326615325618, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.0, + 5.224655408984495, + -1.9817658447872222, + 0.6305618597050252, + 0.9908829223936111, + 5.584976471673081 + ], + "reference_energy_profile": [ + 0.4448681762441993, + 0.0, + 4.972699813777581, + 0.042195977410301566, + 1.706725116353482, + 1.1160603510215878, + 5.486659972462803 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEVJAT", + "mae": 0.13849910374796348, + "rmse": 0.1953365245834098, + "spearman_correlation": 0.8282832108387959, + "spearman_p_value": 0.003074774223571237, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.3603210626885859, + 0.3603210626885859, + 0.09008026567214647, + 0.4504013283607323, + 0.9008026567214646, + 1.171043453737904, + 0.3603210626885859, + 0.0, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.5218232785118744, + 0.2770491639385, + 0.027553879423066974, + 0.035210864269174635, + 0.15025337412953377, + 0.7852681959047914, + 0.7859592130407691, + 0.3611220153979957, + 0.0, + 0.17638416693080217 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEVRIJ", + "mae": 0.5766071938472193, + "rmse": 0.7103029322968171, + "spearman_correlation": 0.8666666666666665, + "spearman_p_value": 0.0011735381801554685, + "predicted_energy_profile": [ + -0.3603210626885859, + 1.0809631880657575, + 0.6305618597050252, + -0.18016053134429294, + 2.342086907475808, + 2.4321671731479544, + 3.06272903285298, + -0.5404815940328788, + 0.0, + 1.4412842507543435 + ], + "reference_energy_profile": [ + 0.6393318981863558, + 1.2412781636230648, + 0.6013558668782935, + 0.8140067104250193, + 2.4982857890427113, + 3.500999176525511, + 3.8462739874375984, + 0.32192721019964665, + 0.0, + 2.1530303744366392 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEVXEL", + "mae": 0.21293402165984515, + "rmse": 0.29204205236737046, + "spearman_correlation": 0.9170316077960288, + "spearman_p_value": 0.000187378533873736, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.09008026567214647, + 0.1351203985082197, + 0.18016053134429294, + 0.18016053134429294, + 0.1351203985082197, + 0.22520066418036616, + 0.765682258213245, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.0, + 0.4641394802602008, + 0.11325801024213433, + 0.3503640777198598, + 0.26703696290496737, + 0.3525677736615762, + 0.1940526864491403, + 0.38471675070468336, + 1.226292838808149, + 1.2991590746678412 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEXFEV", + "mae": 0.06796366932911546, + "rmse": 0.08608383888321111, + "spearman_correlation": 0.9231861823449954, + "spearman_p_value": 0.00013871724475732105, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.22520066418036616, + 0.18016053134429294, + 0.1351203985082197, + 0.045040132836073235, + 0.22520066418036616, + 0.22520066418036616, + 0.1351203985082197, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.35269563738256693, + 0.42937037686351687, + 0.26722344977315515, + 0.1715471907518804, + 0.0950329537736252, + 0.2620127429254353, + 0.3181439994368702, + 0.17024122562725097, + 0.0, + 0.03542689816094935 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_HEXYIS", + "mae": 0.3700510445023011, + "rmse": 0.430438451082582, + "spearman_correlation": 0.6707441766510146, + "spearman_p_value": 0.03375813699265277, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.9908829223936111, + 1.8016053134429293, + 0.9008026567214646, + 0.7206421253771718, + 0.0, + 0.7206421253771718, + 0.6305618597050252, + 0.09008026567214647, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.47422172338701785, + 0.49018539814278483, + 1.4119752561673522, + 0.06491545925382525, + 0.29763638507574797, + 0.0, + 0.24325931386556476, + 0.24077375198248774, + 0.2823325942736119, + 0.6129169052001089 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JOTDAX", + "mae": 0.20570304140698728, + "rmse": 0.2894934368013227, + "spearman_correlation": 0.4403855060505442, + "spearman_p_value": 0.20275055551104282, + "predicted_energy_profile": [ + 0.0, + 0.8107223910493182, + 0.09008026567214647, + 0.7206421253771718, + 0.0, + 0.3603210626885859, + 0.9008026567214646, + 0.3603210626885859, + 0.2702407970164394, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.0, + 0.7886186214163899, + 0.43882853048853576, + 0.7775893656071275, + 0.541610891232267, + 0.34752744995057583, + 0.40112482965923846, + 0.7505967142060399, + 0.3549478417262435, + 0.3704069091472775 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JOXFIL", + "mae": 0.10422715536726719, + "rmse": 0.12657403998250585, + "spearman_correlation": 0.9297027349955934, + "spearman_p_value": 9.808818709272143e-05, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.4504013283607323, + 0.4504013283607323, + 0.0, + 0.09008026567214647, + 0.6756019925410985, + 0.6305618597050252, + 0.09008026567214647, + 0.0, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.23440598649904132, + 0.24388305505272, + 0.30151119141373783, + 0.08822967763990164, + 0.06989686656743288, + 0.49122668290510774, + 0.4885113809723407, + 0.010276714572682977, + 0.0, + 0.10722539213020355 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JUBGES", + "mae": 0.11802024737074512, + "rmse": 0.15352530001730275, + "spearman_correlation": 0.7926976633148354, + "spearman_p_value": 0.006238233768942892, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.1351203985082197, + 0.18016053134429294, + 0.3152809298525126, + 0.5404815940328788, + 0.18016053134429294, + 0.0, + 0.045040132836073235, + 0.3603210626885859, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.5192421169485897, + 0.18819260457530618, + 0.14218435157090425, + 0.5698121328605339, + 0.8630753345787525, + 0.12202016229275614, + 0.0, + 0.22820844186935574, + 0.4247881327755749, + 0.137412607553415 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JUBJOF", + "mae": 0.11627198850217431, + "rmse": 0.13423616654137216, + "spearman_correlation": 0.6878359394287946, + "spearman_p_value": 0.027915724131863443, + "predicted_energy_profile": [ + 0.0, + 0.045040132836073235, + 0.045040132836073235, + 0.09008026567214647, + 0.0, + 0.18016053134429294, + 0.045040132836073235, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.0, + 0.09677059354726225, + 0.16930288315052167, + 0.29268718766979873, + 0.14091567293507978, + 0.3516545321326703, + 0.17959664459340274, + 0.2785951741388999, + 0.1487528526922688, + 0.29739151074318215 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JUDLUP", + "mae": 0.4496160767102929, + "rmse": 0.5170278933202378, + "spearman_correlation": 0.6585488279846325, + "spearman_p_value": 0.03839986297073767, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.18016053134429294, + 0.6305618597050252, + 3.242889564197273, + 2.9726487671808335, + 0.3603210626885859, + 0.2702407970164394, + 0.0, + 0.8107223910493182, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.7741541924187914, + 0.8345753152389079, + 1.1835993062704802, + 2.568749472266063, + 2.4809033976634964, + 1.2012288618134335, + 0.15336849633604288, + 0.0, + 0.5805544663453475, + 0.7012024522991851 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JUDWEK", + "mae": 0.3516778259449205, + "rmse": 0.41466256358675446, + "spearman_correlation": 0.9480521310810327, + "spearman_p_value": 2.991682094328482e-05, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.5404815940328788, + 0.0, + 1.4412842507543435, + 0.3603210626885859, + 0.4504013283607323, + 0.2702407970164394, + 0.0, + 0.2702407970164394, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.8468681930098683, + 1.0062872311100364, + 0.2396456473506987, + 2.036275138380006, + 0.8078668434172869, + 0.7298998101614416, + 0.2631287379190326, + 0.0, + 0.7409909120760858, + 1.3356049114372581 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JUHHEZ", + "mae": 0.08778033714131508, + "rmse": 0.10508436324828363, + "spearman_correlation": 0.8496617760555311, + "spearman_p_value": 0.0018564144776255156, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.2702407970164394, + 0.18016053134429294, + 0.8107223910493182, + 0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.09713793802075088, + 0.0, + 0.17094389186240733, + 0.4452696132939309, + 0.10016838274896145, + 0.6650207473430783, + 0.06433052406646311, + 0.2061848791781813, + 0.2740676805842668, + 0.41932082269340754 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JUKZUK", + "mae": 0.07790092887150842, + "rmse": 0.10839139040564515, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.6756019925410985, + 0.6305618597050252, + 1.756565180606856, + 1.1260033209018308, + 0.3603210626885859, + 0.8557625238853914, + 0.0, + 0.22520066418036616, + 0.8557625238853914, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.7976135801291093, + 0.7052393801277503, + 2.0237557634245604, + 1.1509644222678617, + 0.48253139457665384, + 0.9262785393511876, + 0.0, + 0.2424289573682472, + 0.9240447279298678, + 0.9789512704592198 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_JUVPAR", + "mae": 0.1715672707964455, + "rmse": 0.20184225114692084, + "spearman_correlation": 0.9203146787097731, + "spearman_p_value": 0.00016008322568146862, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.22520066418036616, + 0.09008026567214647, + 0.3603210626885859, + 0.09008026567214647, + 0.0, + 0.0, + 0.045040132836073235, + 0.045040132836073235, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.4615721619920805, + 0.3653148078592494, + 0.3612064636545256, + 0.6811234698398039, + 0.26108213572297245, + 0.0, + 0.22043840680271387, + 0.1514170771697536, + 0.04697208805009723, + 0.5177500819554552 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KABJOM", + "mae": 0.30121273597467657, + "rmse": 0.4527915635071697, + "spearman_correlation": 0.25312982708035064, + "spearman_p_value": 0.4804148514487213, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.6305618597050252, + 0.0, + -0.09008026567214647, + 0.3603210626885859, + 0.0, + 0.5404815940328788, + 0.9008026567214646, + -0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.29376628808677197, + 0.13307871774304658, + 0.07750728575047106, + 1.065694690681994, + 0.6052723719039932, + 0.1883400792721659, + 1.0981387094361708, + 0.900562408613041, + 0.1335381834069267, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KACKII", + "mae": 0.17604143071480152, + "rmse": 0.19763843196025158, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 0.9908829223936111, + 1.351203985082197, + 0.7206421253771718, + 0.49544146119680554, + 0.6305618597050252, + 0.765682258213245, + 1.171043453737904, + 0.2702407970164394, + 0.0, + -0.1351203985082197 + ], + "reference_energy_profile": [ + 0.7730910946847871, + 1.2142600497463718, + 0.483011401607655, + 0.16245372698176652, + 0.404819447780028, + 0.6916288695065305, + 0.9476185577223077, + 0.3938397807069123, + 0.0, + 0.053120007272809744 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KAVLIC", + "mae": 0.17102043363260014, + "rmse": 0.21642457651454883, + "spearman_correlation": 0.6853027025833884, + "spearman_p_value": 0.028734310183248502, + "predicted_energy_profile": [ + 0.8107223910493182, + 0.09008026567214647, + 0.8107223910493182, + 0.09008026567214647, + -0.09008026567214647, + 0.09008026567214647, + 0.7206421253771718, + -0.09008026567214647, + 0.0, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.7473362442106009, + 0.0669330182718113, + 0.5389187891269103, + 0.19537852425128222, + 0.2416999953566119, + 0.00357038457877934, + 0.4305800835136324, + 0.30619077500887215, + 0.0, + 0.7588567998027429 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KAVNOK", + "mae": 0.2613036783412951, + "rmse": 0.286005385085182, + "spearman_correlation": 0.9726488698881034, + "spearman_p_value": 2.368934900638472e-06, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.3603210626885859, + 0.0, + 0.6756019925410985, + 0.8557625238853914, + 0.585521726868952, + 0.585521726868952, + 0.765682258213245, + 1.0359230552296843, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.5267652056645602, + 0.26687413989566267, + 0.0, + 1.0422945843311027, + 1.1928581997053698, + 0.8757756287232041, + 0.8969641888979822, + 0.9855480077676475, + 1.3630721953231841, + 1.266328454716131 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KAXXAI", + "mae": 0.20664835797282216, + "rmse": 0.2367215418334539, + "spearman_correlation": 0.20759971844307276, + "spearman_p_value": 0.5649464035183522, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.09008026567214647, + 0.0, + -0.09008026567214647, + -0.09008026567214647, + 0.09008026567214647, + -0.09008026567214647, + -0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.2849334484199062, + 0.0, + 0.22612590552307665, + 0.2726845790166408, + 0.05240828113164753, + 0.10688835114706308, + 0.31728942261543125, + 0.25873776234220713, + 0.29565910703968257, + 0.07159619114827365 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KEBVES", + "mae": 0.05733535968470462, + "rmse": 0.07185201188648764, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 6.64689742203186e-64, + "predicted_energy_profile": [ + 1.3962441179182703, + 1.6214447820986364, + 0.585521726868952, + 0.045040132836073235, + 0.2702407970164394, + 0.49544146119680554, + 1.351203985082197, + 1.171043453737904, + 0.22520066418036616, + 0.0 + ], + "reference_energy_profile": [ + 1.4823115366743878, + 1.6187536506913602, + 0.62468979973346, + 0.054230343899689615, + 0.19474640185944736, + 0.56175175413955, + 1.4272588698659092, + 1.3181040222989395, + 0.153884042869322, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KECDUR", + "mae": 0.6684617784179634, + "rmse": 0.7487019424474545, + "spearman_correlation": 0.7781190959104827, + "spearman_p_value": 0.008033138495996354, + "predicted_energy_profile": [ + 1.8016053134429293, + 0.9908829223936111, + 1.351203985082197, + 0.09008026567214647, + 2.4321671731479544, + 1.351203985082197, + 2.2520066418036615, + 0.9008026567214646, + 0.0, + 1.7115250477707828 + ], + "reference_energy_profile": [ + 2.8300434533739462, + 0.4902643932728097, + 0.32862308889161795, + 1.1814510431140661, + 2.9364814297296107, + 0.39238472818396986, + 2.8409086525207385, + 1.2368774232454598, + 0.0, + 2.365024198545143 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KEJBEG", + "mae": 0.1956955930449417, + "rmse": 0.3254550991163166, + "spearman_correlation": 0.8963581269790831, + "spearman_p_value": 0.00044468866296464883, + "predicted_energy_profile": [ + 2.342086907475808, + 0.0, + 0.09008026567214647, + 0.6305618597050252, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647, + 2.522247438820101, + 2.6123277044922477, + 2.702407970164394 + ], + "reference_energy_profile": [ + 2.2789716174593195, + 0.0, + 0.1914267287356779, + 1.3520794786745682, + 0.22801012569107115, + 0.15801950555760413, + 0.12129866948816925, + 2.3576740202261135, + 2.5007291911169887, + 2.0088123676832765 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KEJGEL", + "mae": 0.3780080737837337, + "rmse": 0.4961417360556043, + "spearman_correlation": 0.7914706236904049, + "spearman_p_value": 0.006377084187056619, + "predicted_energy_profile": [ + 4.143692220918737, + 5.765137003017374, + -0.18016053134429294, + 4.143692220918737, + 4.143692220918737, + 3.9635316895744443, + 3.6032106268858586, + 3.7833711582301515, + 0.0, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 5.017171491403133, + 6.052552558481693, + 0.4302486781962216, + 4.280401102267206, + 4.228704588022083, + 4.654082473833114, + 4.436786849051714, + 3.989672782830894, + 0.0, + 0.3036942398175597 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KEMHOZ", + "mae": 0.043812283688875825, + "rmse": 0.05254829686915979, + "spearman_correlation": 0.6605782590758164, + "spearman_p_value": 0.05277290118711239, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.09008026567214647, + 0.0, + 0.0, + 0.18016053134429294, + 0.1351203985082197, + 0.1351203985082197, + 0.0 + ], + "reference_energy_profile": [ + 0.026651610038243234, + 0.04700361914001405, + 0.05048317043110728, + 0.0, + 0.05181380303110927, + 0.11399226286448538, + 0.09671223326586187, + 0.027757623698562384, + 0.01730521721765399 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KICRIX", + "mae": 0.163095738274771, + "rmse": 0.23015776097433113, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 2.5672875716561743, + 1.53136451642649, + 1.5764046492625632, + 0.09008026567214647, + 0.18016053134429294, + 0.2702407970164394, + 0.1351203985082197, + 0.22520066418036616, + 0.0, + 2.161926376131515 + ], + "reference_energy_profile": [ + 2.1427939215209335, + 1.0999192392919213, + 1.2341539713088423, + 0.04331954242661595, + 0.005297141266055405, + 0.20249613071791828, + 0.054201586404815316, + 0.24233959685079753, + 0.0, + 2.1165851230034605 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KIFZAA", + "mae": 0.12315462895027267, + "rmse": 0.1408996839432972, + "spearman_correlation": 0.9085534756454651, + "spearman_p_value": 0.000273636600572597, + "predicted_energy_profile": [ + 0.0, + 0.22520066418036616, + 0.2702407970164394, + 0.09008026567214647, + 0.1351203985082197, + 0.22520066418036616, + 0.4053611955246591, + 0.3152809298525126, + 0.1351203985082197, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.0, + 0.40195485949516296, + 0.45436274143867195, + 0.2695213262923062, + 0.16545409767422825, + 0.4132921133423224, + 0.4420193445403129, + 0.4633580583613366, + 0.27127376187127084, + 0.19695543276611716 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KIHWAZ", + "mae": 0.5709511410292579, + "rmse": 0.621273557246312, + "spearman_correlation": 0.5529657192474108, + "spearman_p_value": 0.09733581292169216, + "predicted_energy_profile": [ + -0.3603210626885859, + -0.4504013283607323, + 1.171043453737904, + -0.2702407970164394, + -0.2702407970164394, + 0.18016053134429294, + -0.3603210626885859, + -0.2702407970164394, + -0.3603210626885859, + 0.0 + ], + "reference_energy_profile": [ + 0.5025053273420781, + 0.05369153094943613, + 1.731333571835421, + 0.25979656411800534, + 0.3274984413292259, + 0.7701418604701757, + 0.24912895762827247, + 0.7131536795059219, + 0.11137855472043157, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KIHWED", + "mae": 0.4731359679260573, + "rmse": 0.5247597607554497, + "spearman_correlation": 0.2400284074096988, + "spearman_p_value": 0.504157229610697, + "predicted_energy_profile": [ + -0.18016053134429294, + -0.18016053134429294, + -0.5404815940328788, + 0.2702407970164394, + 0.0, + -0.4504013283607323, + -0.3603210626885859, + -0.18016053134429294, + -0.09008026567214647, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.1420734617859125, + 0.1440909643424675, + 0.3331905195955187, + 0.6128898173337802, + 0.0, + 0.1883312037680298, + 0.17879215104039758, + 0.45486890443135053, + 0.48740943300072104, + 0.3881079105194658 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KINJIA", + "mae": 0.829522066863297, + "rmse": 1.0500427149101743, + "spearman_correlation": -0.01823716631040194, + "spearman_p_value": 0.9601194644967271, + "predicted_energy_profile": [ + -0.8107223910493182, + 0.0, + -0.5404815940328788, + 0.8107223910493182, + -0.09008026567214647, + 1.9817658447872222, + -0.5404815940328788, + -0.4504013283607323, + 0.3603210626885859, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 1.0995135043049231, + 0.0, + 0.46441459737252444, + 0.32101606589276344, + 0.9053768590092659, + 1.5641683504218236, + 1.2195821553468704, + 0.8595188474282622, + 0.7446375172585249, + 0.9238299146527424 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KIXLOS", + "mae": 0.05718538713942658, + "rmse": 0.0725423797330575, + "spearman_correlation": 0.9030303030303028, + "spearman_p_value": 0.0003436121977632824, + "predicted_energy_profile": [ + 0.585521726868952, + 0.5404815940328788, + 0.4504013283607323, + 0.3603210626885859, + 0.22520066418036616, + 0.3152809298525126, + 0.49544146119680554, + 0.6305618597050252, + 0.0, + 0.6756019925410985 + ], + "reference_energy_profile": [ + 0.49783670576289296, + 0.4899616262409836, + 0.4844261455582455, + 0.38867475220467895, + 0.18895162921398878, + 0.3271019587991759, + 0.431870925007388, + 0.47602182207629085, + 0.0, + 0.5705122544895858 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KOFKUL", + "mae": 0.5764793583213896, + "rmse": 0.6665044626661896, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 4.053611955246591, + 3.828411291066225, + 4.368892885099104, + 3.873451423902298, + 3.9184915567383714, + 0.6756019925410985, + 3.1978494313611994, + 0.0, + 0.585521726868952, + 3.107769165689053 + ], + "reference_energy_profile": [ + 5.212358835618943, + 4.5926943582016975, + 5.005325667792931, + 4.673039352870546, + 4.755101366667077, + 0.4830238709691912, + 3.84763852506876, + 0.0, + 0.3766525242244825, + 3.6256658618804067 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KOFLIA", + "mae": 0.09432388529768676, + "rmse": 0.11653601290082578, + "spearman_correlation": 0.9664206778384206, + "spearman_p_value": 2.210673387355036e-05, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.22520066418036616, + 0.4053611955246591, + 0.6305618597050252, + 0.585521726868952, + 0.4504013283607323, + 0.585521726868952 + ], + "reference_energy_profile": [ + 0.0, + 0.11984824587125331, + 0.11974559351801872, + 0.14975037251133472, + 0.3525343481451273, + 0.5437661064788699, + 0.37827316275797784, + 0.365262943552807, + 0.3647938236827031 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KOFLOG", + "mae": 0.17298981927595833, + "rmse": 0.2183630957418011, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 0.1351203985082197, + 1.756565180606856, + 1.6214447820986364, + 0.09008026567214647, + 0.7206421253771718, + -0.045040132836073235, + 0.0, + 0.2702407970164394, + 1.2611237194100504, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.3137301914393902, + 1.9783268780447543, + 1.9370353057747707, + 0.08759404683951288, + 1.0742506706155837, + 0.012713673990219831, + 0.0, + 0.24476753966882825, + 1.5802658528555185, + 1.2463551394175738 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KOFMIB", + "mae": 0.2501378450112629, + "rmse": 0.35397951645051184, + "spearman_correlation": 0.35258521533443743, + "spearman_p_value": 0.31766237942092496, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.0, + 0.3603210626885859, + -0.18016053134429294, + 0.09008026567214647, + -0.2702407970164394, + 0.18016053134429294, + 0.3152809298525126, + -0.4053611955246591, + 0.0 + ], + "reference_energy_profile": [ + 0.5689254719763994, + 0.0, + 0.32544902991503477, + 0.3910350112710148, + 0.16246779717039317, + 0.3883566075237468, + 0.6700826034648344, + 0.36106140504125506, + 0.06513379490934312, + 0.006411747541278601 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KOJMEB", + "mae": 0.14660116380282545, + "rmse": 0.1920696910149766, + "spearman_correlation": 0.8267515394048879, + "spearman_p_value": 0.0031797140860104173, + "predicted_energy_profile": [ + 0.3152809298525126, + -0.045040132836073235, + 0.585521726868952, + 0.49544146119680554, + -0.09008026567214647, + 0.9908829223936111, + 1.2160835865739772, + 0.2702407970164394, + 0.49544146119680554, + 0.0 + ], + "reference_energy_profile": [ + 0.3521831806283444, + 0.3350131215993315, + 0.3365435393061489, + 0.5201812370214611, + 0.11258661351166666, + 1.1870823277859017, + 1.2202428318560123, + 0.3802082244073972, + 0.757786673377268, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KOKBIV", + "mae": 0.10383702411407994, + "rmse": 0.12388032604834354, + "spearman_correlation": 0.8405540732215928, + "spearman_p_value": 0.002321778950091156, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.3152809298525126, + 0.3152809298525126, + 0.22520066418036616, + 0.1351203985082197, + 0.0, + 0.18016053134429294, + 0.0, + 0.1351203985082197, + 11.305073341854381 + ], + "reference_energy_profile": [ + 0.23633091885130852, + 0.4966598771279678, + 0.38980754814110696, + 0.2904615829465911, + 0.2501706371549517, + 0.0, + 0.30982742889318615, + 0.07699453586246818, + 0.3075185699854046, + 11.093109683250077 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KOTGIJ", + "mae": 0.29916437323318895, + "rmse": 0.41904671797106136, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 2.747448103000467, + 0.0, + 2.9726487671808335, + 0.5404815940328788, + 0.5404815940328788, + 0.4504013283607323, + 0.22520066418036616, + 0.8557625238853914, + 1.2611237194100504, + 2.297046774639735 + ], + "reference_energy_profile": [ + 1.9455467199441046, + 0.0, + 2.2109154163626954, + 0.5818956008879468, + 0.7435572007670999, + 0.2839092757785693, + 0.125908657675609, + 0.811181852943264, + 1.5119623829377815, + 1.674730783328414 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KUBHEU", + "mae": 0.5660274276577912, + "rmse": 0.7929618709129331, + "spearman_correlation": 0.960490759014502, + "spearman_p_value": 1.016323588299959e-05, + "predicted_energy_profile": [ + 6.7560199254109845, + 5.044494877640202, + 6.846100191083131, + 0.3603210626885859, + 0.5404815940328788, + 0.0, + 7.116340988099571, + 6.215538331378106, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 7.40201923600398, + 5.613605411257595, + 7.435714271385223, + 0.45260390383191407, + 0.7517658962169662, + 0.0, + 8.889705439680256, + 7.601886686868966, + 0.3434311560122296, + 0.2289997769985348 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KUFPIK", + "mae": 0.3316920039548409, + "rmse": 0.399435088411864, + "spearman_correlation": 0.38392124695842517, + "spearman_p_value": 0.2733959329014963, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.0, + 0.09008026567214647, + -0.09008026567214647, + 0.0, + 0.3603210626885859, + 0.0, + -0.09008026567214647, + -0.09008026567214647, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.46964065136853606, + 0.6619520377134904, + 0.7028942472534254, + 0.0299533496145159, + 0.0, + 0.3394944320898503, + 0.2520249621011317, + 0.2867607045918703, + 0.4531074621481821, + 0.4397599941585213 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_KUHNUW", + "mae": 0.6460163536974728, + "rmse": 0.763583717666686, + "spearman_correlation": 0.9024558013122741, + "spearman_p_value": 0.0003515764490402463, + "predicted_energy_profile": [ + 0.0, + 1.0809631880657575, + 1.6214447820986364, + 0.2702407970164394, + 0.5404815940328788, + 0.09008026567214647, + -0.7206421253771718, + 0.18016053134429294, + 1.0809631880657575, + 0.0 + ], + "reference_energy_profile": [ + 0.0, + 2.0183256866876036, + 2.4884762677829713, + 1.1385756426025182, + 1.5448889796389267, + 0.015496642561629415, + 0.050742837600409985, + 1.0950174214085564, + 2.0806131737772375, + 0.022551859612576663 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LABLOP", + "mae": 0.18501903752643387, + "rmse": 0.2736372920185412, + "spearman_correlation": 0.0503503274699574, + "spearman_p_value": 0.8901374596125888, + "predicted_energy_profile": [ + 0.045040132836073235, + -0.045040132836073235, + 0.09008026567214647, + 0.0, + 0.045040132836073235, + -0.045040132836073235, + 0.3603210626885859, + 0.0, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.1738673525978811, + 0.019991223234683275, + 0.057177740207407624, + 0.029069480602629483, + 0.15863688819808885, + 0.5530793179059401, + 0.23324221558868885, + 0.2137985854060389, + 0.0, + 0.5417661547544412 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LACCEX", + "mae": 0.10351772414468399, + "rmse": 0.14022748884250025, + "spearman_correlation": 0.7012325483169698, + "spearman_p_value": 0.02385050232964144, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.0, + 0.3603210626885859, + 1.53136451642649, + 1.6214447820986364, + 1.6214447820986364, + 1.351203985082197, + 1.5764046492625632, + 1.4412842507543435, + 1.53136451642649 + ], + "reference_energy_profile": [ + 0.29769928590394557, + 0.0, + 0.33820606977678835, + 1.4382438437314704, + 1.8381064416607842, + 1.298344335053116, + 1.499180567683652, + 1.516718898434192, + 1.4767432416556403, + 1.5959240396041423 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LACPAG", + "mae": 0.19655054002873285, + "rmse": 0.2290130706019971, + "spearman_correlation": 0.7805023146484533, + "spearman_p_value": 0.007717478688782218, + "predicted_energy_profile": [ + 0.0, + 1.53136451642649, + 0.4504013283607323, + 0.5404815940328788, + 0.6305618597050252, + 0.6305618597050252, + 0.9008026567214646, + 0.8107223910493182, + 0.5404815940328788, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.0, + 1.7937353905290365, + 0.43505264655686915, + 0.34117559459991753, + 0.4492283422732726, + 0.8044732011621818, + 0.5700839924393222, + 0.5424298715079203, + 0.9269515288760886, + 0.21256719529628754 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LADTOZ", + "mae": 0.3186489600599499, + "rmse": 0.4416157013255939, + "spearman_correlation": 0.6261427099904666, + "spearman_p_value": 0.05277824501366537, + "predicted_energy_profile": [ + 0.0, + 0.5404815940328788, + 0.18016053134429294, + 1.53136451642649, + 0.4504013283607323, + 1.8016053134429293, + 0.2702407970164394, + -0.18016053134429294, + 0.9908829223936111, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.0, + 0.6112426406471059, + 1.083205176750198, + 1.7806498877471313, + 0.8176215171115473, + 1.8977618654025719, + 0.6540448936866596, + 0.6807535870466381, + 1.083614016068168, + 0.2878288405481726 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LANXED", + "mae": 0.09003015838935848, + "rmse": 0.11398012410401115, + "spearman_correlation": 0.6470351105239688, + "spearman_p_value": 0.05961665266226135, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.2702407970164394, + 0.18016053134429294, + 0.4504013283607323, + 0.09008026567214647, + 0.18016053134429294, + 0.0, + 0.18016053134429294, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.30501580354757607, + 0.2547030991408974, + 0.34859235491603613, + 0.6093999886652455, + 0.2422753906575963, + 0.2884697981644422, + 0.0, + 0.18828699691221118, + 0.34405791119206697 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LAWJEY", + "mae": 0.1595319331560885, + "rmse": 0.17448927576826562, + "spearman_correlation": 0.5988681274827808, + "spearman_p_value": 0.06733912881294438, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.1351203985082197, + -0.09008026567214647, + 0.09008026567214647, + -0.1351203985082197, + 0.0, + 0.0, + -0.09008026567214647, + -0.09008026567214647, + -0.18016053134429294 + ], + "reference_energy_profile": [ + 0.2878627987811342, + 0.31652249302715063, + 0.02426251769065857, + 0.2534079063916579, + 0.04318422428332269, + 0.14924081414937973, + 0.0, + 0.18568852031603456, + 0.020865838276222348, + 0.04404342162888497 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LAXWEM", + "mae": 0.09765201604102472, + "rmse": 0.12370872950285684, + "spearman_correlation": 0.9146511499786562, + "spearman_p_value": 0.0002092087789509158, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.6305618597050252, + 0.3152809298525126, + 0.585521726868952, + 0.1351203985082197, + 0.1351203985082197, + 0.045040132836073235, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.0, + 0.3148602662840858, + 0.4263321391772479, + 0.6265011955983937, + 0.39792652474716306, + 0.6602396829985082, + 0.26923677523154765, + 0.13036772690247744, + 0.1818270868388936, + 0.24864886584691703 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LEDWAS", + "mae": 0.05571214260144815, + "rmse": 0.07763601448275573, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 1.2611237194100504, + 0.9908829223936111, + 0.8107223910493182, + 0.7206421253771718, + 0.6305618597050252, + 0.0, + 1.171043453737904, + 1.4412842507543435, + 0.6305618597050252, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 1.1995414837729186, + 0.8922112815780565, + 0.7950994521379471, + 0.7301209100987762, + 0.5805438324459828, + 0.0, + 1.1048454415868036, + 1.6340789645328186, + 0.6480067308875732, + 0.08981019695056602 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LEKMET", + "mae": 0.1624141307090975, + "rmse": 0.19533875478162716, + "spearman_correlation": 0.42023031949290335, + "spearman_p_value": 0.22660334321039324, + "predicted_energy_profile": [ + 0.045040132836073235, + -0.045040132836073235, + 0.18016053134429294, + 0.045040132836073235, + -0.09008026567214647, + 0.045040132836073235, + 0.045040132836073235, + 0.3152809298525126, + 0.045040132836073235, + 0.0 + ], + "reference_energy_profile": [ + 0.3297870719106868, + 0.31832317158114165, + 0.33215964946430176, + 0.18448827730026096, + 0.026966555044054985, + 0.09477750852238387, + 0.2757426208117977, + 0.259194603539072, + 0.276050923159346, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LELROJ", + "mae": 0.3432724454575056, + "rmse": 0.4269049209757024, + "spearman_correlation": 0.9141792475183746, + "spearman_p_value": 0.0002137492562433647, + "predicted_energy_profile": [ + 2.0718461104593686, + 0.5404815940328788, + 0.6305618597050252, + 1.171043453737904, + 1.8916855791150757, + 1.8916855791150757, + 0.0, + 2.0718461104593686, + 0.6305618597050252, + 1.171043453737904 + ], + "reference_energy_profile": [ + 2.2625683303922415, + 0.1789779916871339, + 0.7562786099733785, + 1.812281453749165, + 1.8722891010111198, + 1.5242709273006767, + 0.0, + 2.6306170526659116, + 0.9923206779640168, + 1.977246445370838 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LEMXIK", + "mae": 0.9446774737229976, + "rmse": 1.3477898666968922, + "spearman_correlation": 0.7926976633148354, + "spearman_p_value": 0.006238233768942892, + "predicted_energy_profile": [ + 2.161926376131515, + 0.18016053134429294, + 1.53136451642649, + 0.0, + 1.6214447820986364, + 1.8016053134429293, + 0.0, + 0.18016053134429294, + 0.6305618597050252, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 3.6194402670953423, + 0.5120769194327295, + 3.667277742177248, + 0.14912818116135895, + 3.8413448503706604, + 4.275557258632034, + 0.0, + 0.21757701924070716, + 0.09645816963165998, + 0.1970111255068332 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LERKAU", + "mae": 0.4083092242067444, + "rmse": 0.4481783792188623, + "spearman_correlation": -0.09878237154355148, + "spearman_p_value": 0.7860098079273226, + "predicted_energy_profile": [ + -0.09008026567214647, + -0.045040132836073235, + 0.09008026567214647, + 0.09008026567214647, + 0.045040132836073235, + 0.045040132836073235, + -0.045040132836073235, + 0.1351203985082197, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.49160383618436754, + 0.5340137608582154, + 0.5378620675764978, + 0.3869403493590653, + 0.47436151548754424, + 0.6976086157374084, + 0.4205668156500906, + 0.3482325453078374, + 0.0, + 0.5071836657589301 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LETBAN", + "mae": 0.20601620516264368, + "rmse": 0.27929308580346485, + "spearman_correlation": 0.8390470785361211, + "spearman_p_value": 0.0024061827610956017, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.0, + 0.0, + 1.6214447820986364, + 1.6214447820986364, + 1.6214447820986364, + 0.0, + 0.0, + 0.09008026567214647, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.4775902662659064, + 0.0, + 0.015298647806048393, + 2.16568242944777, + 1.8249577493406832, + 2.1512778515461832, + 0.1369704274693504, + 0.20533621474169195, + 0.19832127820700407, + 0.07077793555799872 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LETBUH", + "mae": 0.03739134952192179, + "rmse": 0.04446472105295911, + "spearman_correlation": 0.9033585504118092, + "spearman_p_value": 0.00033912163316369395, + "predicted_energy_profile": [ + 0.0, + 0.045040132836073235, + 0.2702407970164394, + 0.18016053134429294, + 0.18016053134429294, + 0.045040132836073235, + 0.045040132836073235, + 0.045040132836073235, + 0.09008026567214647, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.0, + 0.10329538362566382, + 0.22150388965383172, + 0.1148942286381498, + 0.1141183702275157, + 0.1062934777000919, + 0.022681654314510524, + 0.06664826499763876, + 0.09527056221850216, + 0.10991777735762298 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LEVTOV", + "mae": 0.7773065021459181, + "rmse": 0.9811201771632371, + "spearman_correlation": 0.2584921310565987, + "spearman_p_value": 0.47084027240748294, + "predicted_energy_profile": [ + 0.2702407970164394, + -0.18016053134429294, + 0.18016053134429294, + 0.4504013283607323, + 0.2702407970164394, + 1.171043453737904, + 0.18016053134429294, + 0.2702407970164394, + 0.0, + 1.0809631880657575 + ], + "reference_energy_profile": [ + 1.0528662553988397, + 1.97879301791545, + 1.6305941784521565, + 1.1413774876855314, + 0.5050865832017735, + 1.7624485625419766, + 0.4552651452831924, + 1.1841154623543844, + 0.0, + 1.7558092211838812 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LEZGOM", + "mae": 0.3114198399922421, + "rmse": 0.4189483528443185, + "spearman_correlation": 0.6565379871744699, + "spearman_p_value": 0.039204386332556775, + "predicted_energy_profile": [ + -0.5404815940328788, + -0.3603210626885859, + 0.0, + 0.5404815940328788, + -0.2702407970164394, + 0.7206421253771718, + 0.6305618597050252, + -0.2702407970164394, + 0.3603210626885859, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.11351361009292305, + 0.2696204922394827, + 0.0, + 0.6544867841294035, + 0.23907835816498846, + 0.7195520135574043, + 0.8751791063696146, + 0.48550026677548885, + 0.20216106448788196, + 0.3175696721300483 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LIKBUC", + "mae": 1.058007908900067, + "rmse": 1.2888967927778452, + "spearman_correlation": 0.9483326481409007, + "spearman_p_value": 2.9285883237761156e-05, + "predicted_energy_profile": [ + 5.1345751433123485, + 9.008026567214646, + 9.548508161247526, + 8.107223910493182, + 9.728668692591818, + 6.6659396597388385, + 0.0, + 3.513130361213712, + 7.65682258213245, + 3.513130361213712 + ], + "reference_energy_profile": [ + 6.313170361332595, + 9.692485656123608, + 11.099228743230924, + 8.48923897370696, + 9.925850709201768, + 8.241507778409868, + 0.0, + 4.261144505580887, + 9.920239390805364, + 5.513238409766927 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LIKGIV", + "mae": 0.08774277503925462, + "rmse": 0.1114223573689627, + "spearman_correlation": 0.8963581269790831, + "spearman_p_value": 0.00044468866296464883, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.0, + 0.3603210626885859, + 0.2702407970164394, + 0.18016053134429294, + 0.5404815940328788, + 1.0809631880657575, + 0.4504013283607323, + 0.18016053134429294, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.6615164276445284, + 0.0, + 0.1333836354315281, + 0.34307000623084605, + 0.12461660150438547, + 0.4989496252965182, + 1.1952919771429151, + 0.2730196772608906, + 0.05338938464410603, + 0.3013898575445637 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LIKMEX", + "mae": 0.1451078085319036, + "rmse": 0.2003639384958057, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.2702407970164394, + 1.8016053134429293, + 0.0, + 2.2520066418036615, + 2.161926376131515, + 0.09008026567214647, + 2.2520066418036615, + 2.522247438820101, + 0.4504013283607323, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.3114151400513947, + 1.5469332912471145, + 0.0, + 2.2735041338019073, + 1.6896023706067353, + 0.2687374702654779, + 2.3257320816628635, + 2.549005567561835, + 0.6519524841569364, + 0.5410393562633544 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_LINLAV", + "mae": 0.15340185462795528, + "rmse": 0.19253133796925873, + "spearman_correlation": 0.9085534756454651, + "spearman_p_value": 0.000273636600572597, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.5404815940328788, + 1.6214447820986364, + 0.4504013283607323, + 0.0, + 0.3603210626885859, + 1.0809631880657575, + 0.7206421253771718, + 0.8107223910493182, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.3042333035264164, + 0.5791537131881341, + 1.2792872878490016, + 0.36099144152831286, + 0.0, + 0.3559502090793103, + 0.9188798419199884, + 0.4272252352675423, + 0.9299840701278299, + 0.11192307609599084 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MAMNAQ", + "mae": 0.4462708011520295, + "rmse": 0.518692860438387, + "spearman_correlation": 0.4526184367741704, + "spearman_p_value": 0.18901697359902023, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.0, + 0.2702407970164394, + -0.09008026567214647, + 0.0, + 0.09008026567214647, + -0.2702407970164394, + 0.09008026567214647, + -0.18016053134429294, + -0.18016053134429294 + ], + "reference_energy_profile": [ + 0.23186965147033334, + 0.0, + 0.874917836394161, + 0.314616204588674, + 0.5619340963894501, + 1.0693453222047538, + 0.1553506855852902, + 0.46462899283505976, + 0.34337238094303757, + 0.3565925754373893 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MATSTA10", + "mae": 0.5607243069446441, + "rmse": 0.6350430999495119, + "spearman_correlation": 0.11009637651263605, + "spearman_p_value": 0.7620622290487753, + "predicted_energy_profile": [ + 0.8107223910493182, + 1.2611237194100504, + 0.8107223910493182, + 1.2611237194100504, + 1.351203985082197, + 1.171043453737904, + 0.0, + 0.7206421253771718, + 0.3603210626885859, + 0.0 + ], + "reference_energy_profile": [ + 0.060071172658354044, + 0.33180744550190866, + 0.43370703840628266, + 0.40600239112973213, + 0.4832240149844438, + 0.5656758211553097, + 0.0, + 0.15247799246571958, + 0.4921546138357371, + 0.5217936094850302 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MBZTZT10", + "mae": 0.27599340589241617, + "rmse": 0.34254814559168106, + "spearman_correlation": 0.9816498172140427, + "spearman_p_value": 4.852260132613298e-07, + "predicted_energy_profile": [ + 0.6305618597050252, + 1.0809631880657575, + 0.8107223910493182, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.4504013283607323, + 1.0809631880657575, + 0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 0.9965274757705629, + 1.637222255463712, + 1.3000514607410878, + 0.2717419931432232, + 0.30779289931524545, + 0.21885775425471365, + 0.67527147277724, + 1.653802467044443, + 0.7431611580541357, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MICONZ", + "mae": 0.76734703419742, + "rmse": 1.1297180600543377, + "spearman_correlation": 0.7781190959104827, + "spearman_p_value": 0.008033138495996354, + "predicted_energy_profile": [ + 3.242889564197273, + 0.0, + 3.06272903285298, + 3.242889564197273, + 9.18818709855894, + 4.864334346295909, + 0.9008026567214646, + 0.3603210626885859, + 0.7206421253771718, + 3.6032106268858586 + ], + "reference_energy_profile": [ + 3.548294212901965, + 0.0, + 4.0438752172049135, + 2.9891705471090972, + 7.672860743012279, + 2.4824495683424175, + 0.9156878995709121, + 0.2737592321354896, + 0.48610647954046726, + 1.7032039877958596 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MINTSA", + "mae": 0.3646574061777236, + "rmse": 0.41228168421390476, + "spearman_correlation": 0.9361745372672995, + "spearman_p_value": 6.71887325840291e-05, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.9008026567214646, + 1.351203985082197, + 0.0, + 0.8107223910493182, + 0.7206421253771718, + 2.161926376131515, + 1.171043453737904, + 0.9908829223936111, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.5893858494237065, + 1.1606439962051809, + 1.800093050347641, + 0.0, + 1.2521198661997914, + 1.0209930818527937, + 2.6424561709864065, + 1.8986019110307097, + 1.1213856242829934, + 0.62843948462978 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MLDPHE10", + "mae": 0.14250549194581946, + "rmse": 0.16479414921659727, + "spearman_correlation": 0.29239519403531494, + "spearman_p_value": 0.41232130837708814, + "predicted_energy_profile": [ + 0.0, + 0.0, + -0.045040132836073235, + 0.09008026567214647, + -0.045040132836073235, + -0.045040132836073235, + 0.045040132836073235, + -0.045040132836073235, + 0.0, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.27314705203752965, + 0.13561239768750966, + 0.13638633582741022, + 0.265618828474544, + 0.10266048216726631, + 0.07628149236552417, + 0.27839872089680284, + 0.10937709140125662, + 0.0, + 0.042507747071795166 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MOPBZA", + "mae": 0.2557136799535481, + "rmse": 0.3262513245400118, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 6.64689742203186e-64, + "predicted_energy_profile": [ + 0.0, + 5.765137003017374, + 0.3603210626885859, + 0.18016053134429294, + 1.4412842507543435, + 1.0809631880657575, + 5.945297534361667, + 6.12545806570596, + 5.404815940328788, + 5.584976471673081 + ], + "reference_energy_profile": [ + 0.0, + 5.964200797956437, + 0.41123525705188513, + 0.10365559812635183, + 0.8908783216029406, + 0.8482881975360215, + 6.162330721039325, + 6.796920678112656, + 5.6343835443258286, + 5.914486025925726 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MRMPYR", + "mae": 0.36226299906036075, + "rmse": 0.4415082531787467, + "spearman_correlation": 0.3696969696969697, + "spearman_p_value": 0.29305007529282234, + "predicted_energy_profile": [ + 0.22520066418036616, + 2.6123277044922477, + 0.09008026567214647, + 0.0, + -0.045040132836073235, + -0.4504013283607323, + 0.4053611955246591, + -0.2702407970164394, + -0.1351203985082197, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.16651672800071537, + 2.400058158673346, + 0.6180881252512336, + 0.0, + 0.2743387366645038, + 0.30900208454113454, + 1.0711212017340586, + 0.35355893371161073, + 0.15287883614655584, + 0.2830739333294332 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MTBPNP", + "mae": 0.10626370098468634, + "rmse": 0.1326212769196288, + "spearman_correlation": 0.9908673886137245, + "spearman_p_value": 3.010166323417489e-08, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.5404815940328788, + 0.5404815940328788, + 0.7206421253771718, + 0.7206421253771718, + 1.171043453737904, + 0.3603210626885859, + 0.0, + 1.4412842507543435, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.15659781626891345, + 0.7187464141752571, + 0.6041695271851495, + 0.9405220198677853, + 0.7744724985677749, + 1.3834612952778116, + 0.4507075408473611, + 0.0, + 1.478701911517419, + 0.3633498246781528 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_MVERIQ", + "mae": 0.2163067854342149, + "rmse": 0.2772965553795931, + "spearman_correlation": 0.9726488698881034, + "spearman_p_value": 2.368934900638472e-06, + "predicted_energy_profile": [ + 6.440738995558473, + 6.395698862722399, + 6.981220589591351, + 0.18016053134429294, + 0.0, + 6.440738995558473, + 6.801060058247058, + 0.3603210626885859, + 0.22520066418036616, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 6.618692553136498, + 6.271753271459602, + 6.82265332294628, + 0.5733193209161982, + 0.0, + 6.482237398857251, + 6.848737661726773, + 0.6348164289956912, + 0.7864089359063655, + 1.0151248641777784 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_NADYIA", + "mae": 0.35763840149422343, + "rmse": 0.4772498203974689, + "spearman_correlation": 0.4573255749893281, + "spearman_p_value": 0.1838821504940722, + "predicted_energy_profile": [ + 1.2611237194100504, + 0.0, + 0.6305618597050252, + 0.7206421253771718, + 0.6305618597050252, + 1.7115250477707828, + 1.0809631880657575, + 1.4412842507543435, + 0.8107223910493182, + 1.7115250477707828 + ], + "reference_energy_profile": [ + 1.270441606757231, + 0.0, + 0.7297766610281542, + 0.974502062657848, + 0.7484513755189255, + 1.0431007507722825, + 0.4211428844137117, + 0.6785410451702774, + 0.9813588844845071, + 0.8770474742632359 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_NADZIB", + "mae": 0.22127462751757593, + "rmse": 0.2650087548459989, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 0.4053611955246591, + 1.4863243835904167, + 1.0809631880657575, + 1.2611237194100504, + 1.351203985082197, + 1.2160835865739772, + 1.0359230552296843, + 0.8557625238853914, + 1.1260033209018308, + 0.0 + ], + "reference_energy_profile": [ + 0.3142682418692857, + 1.2627902401145548, + 0.7415193348424509, + 1.3085192444268614, + 1.2465507367160171, + 0.9080748793203384, + 0.573570326087065, + 0.5853486004052684, + 0.7601521293399855, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_NBPENC", + "mae": 0.08104465672961804, + "rmse": 0.10891793779841237, + "spearman_correlation": 0.9755335594323594, + "spearman_p_value": 1.5221342547933907e-06, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.9908829223936111, + 0.9008026567214646, + 0.3603210626885859, + 0.09008026567214647, + 0.3603210626885859, + 0.3603210626885859, + 0.0, + 0.18016053134429294, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.6464858256513253, + 0.9506480130366981, + 1.1836284183664247, + 0.40672412421554327, + 0.18576764059253037, + 0.4132926518796012, + 0.3114381917985156, + 0.0, + 0.2833670750260353, + 0.6065597503911704 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_NFCSEY", + "mae": 0.06192360649674285, + "rmse": 0.08183298587391045, + "spearman_correlation": 0.7754829059197484, + "spearman_p_value": 0.008392827817034678, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.2702407970164394, + 0.0, + 0.2702407970164394, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.266296204412356, + 0.22305124159902334, + 0.22601417684927583, + 0.0, + 0.28665397642180324, + 0.1550054734107107, + 0.23941709520295262, + 0.320147757884115, + 0.24803395615890622, + 0.20652437629178166 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PACVUK", + "mae": 0.601394946351956, + "rmse": 0.6986288322225539, + "spearman_correlation": 0.42553388057604524, + "spearman_p_value": 0.2201791951873594, + "predicted_energy_profile": [ + 2.2520066418036615, + -0.18016053134429294, + 0.0, + -0.2702407970164394, + -0.3603210626885859, + -0.18016053134429294, + 1.53136451642649, + 0.8107223910493182, + 2.0718461104593686, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 3.3160204077139497, + 0.2035669879987836, + 0.0, + 0.6210814011283219, + 0.4966855344828218, + 0.8280899990350008, + 0.787703316193074, + 0.2846262529492378, + 1.6013786909170449, + 0.1594843603670597 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PAPPHI", + "mae": 0.1070988371251882, + "rmse": 0.12229178487532552, + "spearman_correlation": 0.7778920850768356, + "spearman_p_value": 0.008063675062065546, + "predicted_energy_profile": [ + 0.0, + 0.0, + -0.045040132836073235, + 0.09008026567214647, + 0.2702407970164394, + 0.22520066418036616, + 0.0, + 0.1351203985082197, + 0.0, + -0.045040132836073235 + ], + "reference_energy_profile": [ + 0.15587811125442386, + 0.0, + 0.13695164618548006, + 0.1742829967988655, + 0.25900642620399594, + 0.3800899740308523, + 0.09728669631294906, + 0.2953707445412874, + 0.1269804872572422, + 0.053234406746923923 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PBBSHD", + "mae": 1.8113386560853388, + "rmse": 1.9883738166490479, + "spearman_correlation": 0.7631672440718629, + "spearman_p_value": 0.010225241489068842, + "predicted_energy_profile": [ + 2.92760863434476, + 2.2069665089675885, + 2.5672875716561743, + 3.0176889000169065, + 2.5672875716561743, + 2.9726487671808335, + 2.9726487671808335, + 2.9726487671808335, + 0.0, + 2.7924882358365406 + ], + "reference_energy_profile": [ + 5.214195205830038, + 2.655233926139772, + 4.899612952605821, + 5.500047073815949, + 5.041540225967765, + 4.9483301845612, + 5.12444583454635, + 4.9399997723521665, + 0.0, + 4.787255109054968 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PBYXCH", + "mae": 0.22822425182838807, + "rmse": 0.2609403630347069, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 6.64689742203186e-64, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.7206421253771718, + 0.765682258213245, + 0.0, + 1.0809631880657575, + 0.1351203985082197, + 2.116886243295442, + 1.8916855791150757, + 1.4412842507543435, + 1.4863243835904167 + ], + "reference_energy_profile": [ + 0.21635077300015837, + 0.47803896316327155, + 0.6819479640107602, + 0.0, + 0.7790889362804592, + 0.05114407162182033, + 1.7508842531824484, + 1.600203417125158, + 1.094289405620657, + 1.1097593201557174 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PCPTZA", + "mae": 0.13420064349198807, + "rmse": 0.1565140347247241, + "spearman_correlation": 0.9601136296387952, + "spearman_p_value": 1.0552026892687633e-05, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.2702407970164394, + 0.5404815940328788, + 0.4504013283607323, + 0.5404815940328788, + 0.09008026567214647, + 0.18016053134429294, + 0.5404815940328788, + 0.0, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.35621573543176055, + 0.48476647096686065, + 0.6071881239768118, + 0.6557562784291804, + 0.6607861979864538, + 0.11669437144882977, + 0.28905366943217814, + 0.8001734944991767, + 0.0, + 0.884502453962341 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PEBHAF", + "mae": 0.2119718160372793, + "rmse": 0.2345449338992251, + "spearman_correlation": 0.45355615174225833, + "spearman_p_value": 0.18798742211523609, + "predicted_energy_profile": [ + 0.045040132836073235, + -0.045040132836073235, + -0.045040132836073235, + 0.2702407970164394, + 0.0, + -0.1351203985082197, + 0.045040132836073235, + -0.045040132836073235, + 0.3603210626885859, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.3344115582294762, + 0.16037159541156143, + 0.17722337308805436, + 0.12703431432601064, + 0.0, + 0.2212181877112016, + 0.355768300476484, + 0.11260568466968834, + 0.502238467684947, + 0.3378751745913178 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PEKCEO", + "mae": 0.6073208265293628, + "rmse": 0.8326779587952574, + "spearman_correlation": 0.8430790241814815, + "spearman_p_value": 0.002185181056698355, + "predicted_energy_profile": [ + 0.0, + 0.7206421253771718, + 0.0, + 0.0, + 0.0, + 0.7206421253771718, + 0.0, + 5.044494877640202, + 3.242889564197273, + 0.0 + ], + "reference_energy_profile": [ + 0.2807066235691309, + 1.9422726100310683, + 0.0, + 0.0840053167194128, + 0.28447104152292013, + 1.5849195336923003, + 0.5943425656296313, + 5.549821282271296, + 1.2829903424717486, + 0.2785491985268891 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PEPHEX", + "mae": 0.9263530972293237, + "rmse": 1.0674265396900595, + "spearman_correlation": 0.7196715715299219, + "spearman_p_value": 0.02881918460143582, + "predicted_energy_profile": [ + 3.873451423902298, + 4.18873235375481, + 4.278812619426957, + 4.278812619426957, + 4.098652088082664, + 4.32385275226303, + 0.0, + 6.485779128394546, + 6.7560199254109845 + ], + "reference_energy_profile": [ + 5.337645492982119, + 5.481943894410506, + 5.699964695377275, + 5.465182174928486, + 5.427554660709575, + 5.332149141817354, + 0.0, + 6.687331943423487, + 7.189518782077357 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PEXJEH", + "mae": 0.4280123255144382, + "rmse": 0.5309735826774626, + "spearman_correlation": 0.42553388057604524, + "spearman_p_value": 0.2201791951873594, + "predicted_energy_profile": [ + 0.09008026567214647, + -0.2702407970164394, + 0.0, + 0.3603210626885859, + 0.2702407970164394, + 0.3152809298525126, + 0.6756019925410985, + 1.3061638522461239, + 0.2702407970164394, + -0.3152809298525126 + ], + "reference_energy_profile": [ + 0.8385265910765156, + 0.5437719298060983, + 0.0, + 0.4569515926996246, + 0.481336091295816, + 0.5464133977657184, + 1.2379546168958768, + 1.4141232619294897, + 0.9159811986610293, + 0.5474725451786071 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PIBSXM", + "mae": 0.3661697660473928, + "rmse": 0.4590976870222264, + "spearman_correlation": 0.10462776733243283, + "spearman_p_value": 0.7736158139144371, + "predicted_energy_profile": [ + -0.09008026567214647, + -0.4504013283607323, + -0.09008026567214647, + 0.0, + -0.6305618597050252, + 0.18016053134429294, + 0.0, + -0.18016053134429294, + -0.8107223910493182, + 0.0 + ], + "reference_energy_profile": [ + 0.20716651994735003, + 0.3641136600635946, + 0.14571984531357884, + 0.0, + 0.005638943868689239, + 0.10693711310159415, + 0.23603164835367352, + 0.14979888102971017, + 0.013717710971832275, + 0.2142803908791393 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PIDSIE", + "mae": 0.18100615788096164, + "rmse": 0.23960416628988498, + "spearman_correlation": 0.8024353176576852, + "spearman_p_value": 0.005211461766706416, + "predicted_energy_profile": [ + 0.0, + 0.7206421253771718, + 0.4053611955246591, + 0.585521726868952, + 0.6756019925410985, + 0.18016053134429294, + 0.18016053134429294, + 1.0359230552296843, + 0.6305618597050252, + 0.8557625238853914 + ], + "reference_energy_profile": [ + 0.0, + 0.6290500982431695, + 0.8523721884703264, + 0.7693119397154078, + 1.0361943946918473, + 0.2831782844150439, + 0.594225543900393, + 1.1118383530993015, + 0.7489518049405888, + 0.8714504588861018 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PIDWOO", + "mae": 0.33144167883920245, + "rmse": 0.43060252766945295, + "spearman_correlation": 0.9636363636363635, + "spearman_p_value": 7.3209748095299185e-06, + "predicted_energy_profile": [ + 2.4321671731479544, + 5.1345751433123485, + 3.693290892558005, + 0.0, + 0.18016053134429294, + 2.0718461104593686, + 2.9726487671808335, + 3.242889564197273, + 3.513130361213712, + 4.233772486590884 + ], + "reference_energy_profile": [ + 2.9957155059091747, + 4.66456020087935, + 3.7288958641001955, + 0.0, + 0.28057533607352525, + 1.3384755164152011, + 2.2921762397745624, + 2.710184403695166, + 3.41753123793751, + 4.33645881828852 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PIKDIW", + "mae": 0.34186008685418445, + "rmse": 0.41682071967918016, + "spearman_correlation": 0.8685380813774621, + "spearman_p_value": 0.0011116469473179513, + "predicted_energy_profile": [ + 0.9008026567214646, + 1.2611237194100504, + 0.9008026567214646, + 0.6305618597050252, + 0.6305618597050252, + 0.4504013283607323, + 0.3603210626885859, + 0.4504013283607323, + 0.0, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 1.4019352544564754, + 1.4759309476939961, + 1.5094779699575156, + 0.5896933873882517, + 1.3014654361177236, + 0.8865736592561007, + 0.746949206921272, + 0.4173244364792481, + 0.0, + 1.246978438924998 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PILCOC", + "mae": 0.14470089761485466, + "rmse": 0.17487465358446586, + "spearman_correlation": 0.7841981513472833, + "spearman_p_value": 0.007245486403052554, + "predicted_energy_profile": [ + 0.6756019925410985, + 0.4053611955246591, + 0.49544146119680554, + 0.6305618597050252, + 0.6305618597050252, + 0.0, + 0.09008026567214647, + 0.765682258213245, + 0.3152809298525126, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.705147638102062, + 0.7395980344153941, + 0.35419165645726025, + 0.5459489783970639, + 0.3544424494029954, + 0.0, + 0.27924778452143073, + 0.8564503925153986, + 0.17970594530925155, + 0.37474783638026565 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PINSAG", + "mae": 1.7734872864757467, + "rmse": 1.9820288716529402, + "spearman_correlation": 0.9240164263936983, + "spearman_p_value": 0.00013295265816009046, + "predicted_energy_profile": [ + 1.4412842507543435, + 1.53136451642649, + 1.4412842507543435, + 1.6214447820986364, + 0.9008026567214646, + 0.5404815940328788, + -1.2611237194100504, + 1.0809631880657575, + -0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 3.45663008838892, + 3.8006955748423934, + 3.4485663129016757, + 3.601463375147432, + 2.886903385166079, + 3.103594605345279, + 1.2151087638922036, + 3.4192404383793473, + 0.009091574465855956, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PKOJSI", + "mae": 0.365778738228829, + "rmse": 0.4242208477650783, + "spearman_correlation": 0.5592731001856595, + "spearman_p_value": 0.09278876749399557, + "predicted_energy_profile": [ + 0.0, + 1.0809631880657575, + 2.0268059776232956, + 1.4412842507543435, + 1.756565180606856, + 0.9458427895575379, + 2.342086907475808, + 1.0809631880657575, + 1.2160835865739772, + 1.6214447820986364 + ], + "reference_energy_profile": [ + 0.0, + 0.5645691329846159, + 1.2630299668526277, + 1.4678131844848394, + 1.2856152219465002, + 0.6231420306721702, + 1.926336198928766, + 1.5513282214524224, + 1.509585588471964, + 1.243624860770069 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMAANO01", + "mae": 1.1864327844317821, + "rmse": 1.4512086510977258, + "spearman_correlation": 0.9151515151515152, + "spearman_p_value": 0.00020447240614883226, + "predicted_energy_profile": [ + 0.22520066418036616, + 4.098652088082664, + 3.6032106268858586, + 3.648250759721932, + 4.864334346295909, + 4.053611955246591, + 4.32385275226303, + 0.0, + 0.2702407970164394, + -0.4053611955246591 + ], + "reference_energy_profile": [ + 0.3141683078138158, + 2.5143860110547394, + 1.9242675548885018, + 1.561275088810362, + 2.9637548902537674, + 2.149450341821648, + 2.3793865150073543, + 0.0, + 0.17770010442472994, + 0.17806618590839207 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMANAQ", + "mae": 0.3881302388948362, + "rmse": 0.44373471516948143, + "spearman_correlation": 0.7134278969833519, + "spearman_p_value": 0.02052141187685036, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.3603210626885859, + 0.6305618597050252, + 1.171043453737904, + 0.09008026567214647, + 1.6214447820986364, + 1.6214447820986364, + 0.0, + 0.3603210626885859, + 1.0809631880657575 + ], + "reference_energy_profile": [ + 0.524916134076193, + 0.9489348083734512, + 1.048592654056847, + 0.7805682070320472, + 0.49867726338561624, + 0.9896028251387179, + 1.0625439509749413, + 0.0, + 0.6558403306407854, + 0.5072050995659083 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMBSAN10", + "mae": 0.5023535963702639, + "rmse": 0.5906406873052897, + "spearman_correlation": -0.03892494720807614, + "spearman_p_value": 0.9149805733495713, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + -0.4504013283607323, + -0.2702407970164394, + -0.4504013283607323, + -0.4504013283607323, + -0.4504013283607323, + 0.0, + -0.4504013283607323, + -0.5404815940328788 + ], + "reference_energy_profile": [ + 0.6815740311285481, + 0.03474598459433764, + 0.06412703241221607, + 0.17874401167500764, + 0.13413219689391553, + 0.05311999353580177, + 0.31052337447181344, + 0.0, + 0.6770975580438972, + 0.09698354511056095 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMCPRC10", + "mae": 0.058362335372813615, + "rmse": 0.06679945202413047, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.0, + 0.18016053134429294, + 0.09008026567214647, + 0.4053611955246591, + 0.3152809298525126, + 0.4504013283607323, + 0.1351203985082197, + 0.585521726868952, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.2892801588168368, + 0.0, + 0.2241745655774139, + 0.11903738632099703, + 0.456291931506712, + 0.3911362190847285, + 0.5714294543140568, + 0.17880520393373445, + 0.6429132741759531, + 0.4129631301620975 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMEPEN", + "mae": 0.25241648046494486, + "rmse": 0.2751218302917028, + "spearman_correlation": 0.9601136296387952, + "spearman_p_value": 1.0552026892687633e-05, + "predicted_energy_profile": [ + 0.8107223910493182, + 2.161926376131515, + 0.4504013283607323, + 0.5404815940328788, + 2.2520066418036615, + 2.161926376131515, + 1.171043453737904, + 0.0, + 0.8107223910493182, + 2.161926376131515 + ], + "reference_energy_profile": [ + 0.5605082098627463, + 1.8694759421050549, + 0.07786969875451177, + 0.31362370925489813, + 1.9134961445815861, + 1.920109744882211, + 1.0406280031893402, + 0.0, + 0.4356612084666267, + 1.8656194626819342 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMPAIN", + "mae": 0.031010997176270528, + "rmse": 0.04919074194851484, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.585521726868952, + 0.0, + 1.1260033209018308, + 0.765682258213245, + 0.8557625238853914, + 0.6305618597050252, + 1.0359230552296843, + 0.5404815940328788, + 0.4053611955246591 + ], + "reference_energy_profile": [ + 0.5378206894965842, + 0.5711702703265473, + 0.0, + 1.192768000299111, + 0.7559744585305452, + 0.901438259286806, + 0.633948725881055, + 0.9091720888391137, + 0.5348429956939071, + 0.4405341608216986 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMPBTZ", + "mae": 0.11545986448185581, + "rmse": 0.14010865765034747, + "spearman_correlation": 0.9539590550898286, + "spearman_p_value": 1.8593280243002645e-05, + "predicted_energy_profile": [ + 1.171043453737904, + 0.3603210626885859, + 1.0809631880657575, + 0.5404815940328788, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.3603210626885859, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 1.384899799246341, + 0.3784526304807514, + 1.349117214907892, + 0.4192762922029942, + 0.35409802955109626, + 0.25201159552671015, + 0.25754006893839687, + 0.2645488044945523, + 0.0, + 0.20439131034072489 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PMTSZD", + "mae": 2.1205894896380233, + "rmse": 2.489886979055914, + "spearman_correlation": 0.8571468165888911, + "spearman_p_value": 0.0015278398373375567, + "predicted_energy_profile": [ + 3.513130361213712, + 4.053611955246591, + 0.9008026567214646, + 0.5404815940328788, + 0.0, + 2.9726487671808335, + 2.7924882358365406, + 2.7924882358365406, + 4.504013283607323, + 4.143692220918737 + ], + "reference_energy_profile": [ + 0.7102740781847388, + 0.6807007004972547, + 0.5487618530169129, + 0.1472631620708853, + 0.0, + 0.2864639521576464, + 0.5619243311230093, + 0.5020856959745288, + 0.9529368442017585, + 0.6170517969876528 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PNBPIP", + "mae": 0.09492634330993487, + "rmse": 0.13316584410992877, + "spearman_correlation": 0.8285714285714287, + "spearman_p_value": 0.04156268221574335, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.4504013283607323, + 0.22520066418036616, + 0.2702407970164394, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.4090627685072832, + 0.5062776739359833, + 0.4483156077330932, + 0.49221283092629164, + 0.15497342951130122, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PNPAUR", + "mae": 0.1775556502334428, + "rmse": 0.23507381778963596, + "spearman_correlation": 0.7926976633148354, + "spearman_p_value": 0.006238233768942892, + "predicted_energy_profile": [ + 0.9008026567214646, + 0.8557625238853914, + 0.9008026567214646, + 1.0809631880657575, + 0.49544146119680554, + 1.1260033209018308, + 1.1260033209018308, + 0.0, + 0.22520066418036616, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.8022691707592458, + 0.6203488454921171, + 0.8532802304252982, + 0.8321853474481031, + 0.33082170644775033, + 0.6537184696644545, + 0.7188715873053297, + 0.0, + 0.3096214890247211, + 0.15197230514604598 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PONXUL", + "mae": 0.9875536302160217, + "rmse": 1.5168417247404824, + "spearman_correlation": 0.9790880682441959, + "spearman_p_value": 4.266322350816416e-06, + "predicted_energy_profile": [ + 0.0, + 0.9908829223936111, + 5.314735674656641, + 3.7833711582301515, + 3.242889564197273, + 9.45842789557538, + 6.035377800033813, + 0.0, + 5.1345751433123485 + ], + "reference_energy_profile": [ + 0.0, + 0.624774404335767, + 5.229877637582831, + 1.0290815264452249, + 0.5546318666310981, + 7.133229248924181, + 6.621137180831283, + 0.04687306459527463, + 5.1712128387298435 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PTHPAL", + "mae": 0.1358541841162287, + "rmse": 0.15972844006621506, + "spearman_correlation": 0.9354953314429287, + "spearman_p_value": 7.003621682809505e-05, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.0, + 0.3152809298525126, + 0.3603210626885859, + 0.045040132836073235, + 0.3152809298525126, + 0.2702407970164394, + 0.045040132836073235, + 0.1351203985082197, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.37096475437283516, + 0.0, + 0.36930054845288396, + 0.6186945742229, + 0.19248874264303595, + 0.5848117157584056, + 0.4209614814026281, + 0.09021227492485195, + 0.2404047379968688, + 0.18222805915866047 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PXBVCP10", + "mae": 1.0719667470655296, + "rmse": 1.25194918299565, + "spearman_correlation": 0.503105357694676, + "spearman_p_value": 0.13826528315905923, + "predicted_energy_profile": [ + 0.7206421253771718, + -0.3603210626885859, + 2.882568501508687, + 0.3603210626885859, + 2.882568501508687, + 1.8016053134429293, + 0.0, + 0.3603210626885859, + 0.7206421253771718, + 0.0 + ], + "reference_energy_profile": [ + 1.882297377102077, + 0.03558087255805731, + 0.8485131878405809, + 2.2596503770910203, + 1.4183426001109183, + 2.63372685899958, + 0.0, + 0.0718890973366797, + 1.9795644185505807, + 1.3850239501334727 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PXEZSD", + "mae": 0.35627784225399445, + "rmse": 0.46916054834466625, + "spearman_correlation": 0.9755335594323594, + "spearman_p_value": 1.5221342547933907e-06, + "predicted_energy_profile": [ + 2.522247438820101, + 3.287929697033346, + 3.0176889000169065, + 4.053611955246591, + 4.053611955246591, + 5.0895350104762755, + 4.053611955246591, + 0.0, + 2.5672875716561743, + 2.297046774639735 + ], + "reference_energy_profile": [ + 2.5073228804394603, + 3.5670646829530597, + 3.2759486415889114, + 4.595959077356383, + 4.588874480337836, + 6.099309135461226, + 4.695267133996822, + 0.0, + 2.474893316277303, + 2.108020844287239 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PXMPEN", + "mae": 0.5790278716084228, + "rmse": 0.7060262181680724, + "spearman_correlation": 0.8952737857857512, + "spearman_p_value": 0.00046296613073673745, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + 0.2702407970164394, + 0.0, + 0.0, + 0.09008026567214647, + 0.0, + 3.06272903285298, + 0.9008026567214646, + 0.0 + ], + "reference_energy_profile": [ + 1.6527925431728363, + 0.33458095940295607, + 0.8959297062829137, + 0.0, + 0.2340742190135643, + 0.4437756073893979, + 0.33577121747657657, + 2.3577527619199827, + 2.0612242743372917, + 0.6585184345021844 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_PYMSBZ", + "mae": 0.8009949464183868, + "rmse": 0.9777937961272879, + "spearman_correlation": 0.9240164263936983, + "spearman_p_value": 0.00013295265816009046, + "predicted_energy_profile": [ + 2.522247438820101, + 0.9908829223936111, + 2.342086907475808, + 0.0, + 3.6032106268858586, + 3.693290892558005, + 1.351203985082197, + 0.9908829223936111, + 2.882568501508687, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 4.541675644926727, + 1.7371699534123763, + 2.959105195826851, + 0.0, + 4.290792871033773, + 5.0572071201168, + 2.1805272749625146, + 1.4486206215806305, + 3.034755805740133, + 1.7670310334069654 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_QQQHDG10", + "mae": 0.31546853399620023, + "rmse": 0.3672493635456267, + "spearman_correlation": 0.5427204202399745, + "spearman_p_value": 0.10501884601912945, + "predicted_energy_profile": [ + -0.09008026567214647, + -0.09008026567214647, + -0.09008026567214647, + -0.09008026567214647, + 0.0, + -0.09008026567214647, + 0.0, + 0.0, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.035173716489225626, + 0.051646967069245875, + 0.07241450785659254, + 0.2606056585209444, + 0.4860874330624938, + 0.3604685830650851, + 0.47801905358210206, + 0.0, + 0.34743921097833663, + 0.7025091466493905 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SADXIE", + "mae": 0.1621310766347424, + "rmse": 0.18342588207968033, + "spearman_correlation": 0.20688261882727546, + "spearman_p_value": 0.5663214990829017, + "predicted_energy_profile": [ + 0.0, + 0.18016053134429294, + 0.0, + -0.18016053134429294, + -0.09008026567214647, + -0.09008026567214647, + 0.0, + 0.0, + -0.09008026567214647, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.0, + 0.12306090048514307, + 0.17779000662267208, + 0.05580280174035579, + 0.10651979653630406, + 0.14986104075796902, + 0.06203246593941003, + 0.25250638113357127, + 0.14366768789477646, + 0.07554936083033681 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SAGMUI", + "mae": 0.14891444091656142, + "rmse": 0.18507789205167263, + "spearman_correlation": 0.8868874774629015, + "spearman_p_value": 0.0006234748354840965, + "predicted_energy_profile": [ + 0.0, + 1.171043453737904, + 1.171043453737904, + 1.0809631880657575, + 1.0809631880657575, + -0.09008026567214647, + 0.18016053134429294, + 0.0, + 0.4504013283607323, + 1.351203985082197 + ], + "reference_energy_profile": [ + 0.23567362583708018, + 1.41929188859649, + 1.3489252958679572, + 1.4090695239137858, + 1.0663365913787857, + 0.02968555421102792, + 0.4348835948621854, + 0.0, + 0.5223205302609131, + 1.389403473585844 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SAGWOM", + "mae": 0.8481395409280289, + "rmse": 0.9935281016283952, + "spearman_correlation": 0.3404271044608362, + "spearman_p_value": 0.33578226309853115, + "predicted_energy_profile": [ + -0.3603210626885859, + 0.09008026567214647, + -0.09008026567214647, + -1.6214447820986364, + 0.9008026567214646, + 0.0, + 0.09008026567214647, + 2.161926376131515, + -0.7206421253771718, + -0.5404815940328788 + ], + "reference_energy_profile": [ + 0.2475614087888971, + 1.096436652704142, + 0.15650638681836426, + 0.3331318147247657, + 0.19873008679132909, + 0.0, + 0.9565513232955709, + 0.7972154731396586, + 0.13509005261585116, + 0.3365249988855794 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SAVXOC", + "mae": 0.5150557737421504, + "rmse": 0.6256336724688953, + "spearman_correlation": 0.45122790065613705, + "spearman_p_value": 0.1905497739097309, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.2702407970164394, + 0.3603210626885859, + 0.4504013283607323, + -0.3603210626885859, + -0.3603210626885859, + 0.09008026567214647, + 0.0, + 0.18016053134429294, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 1.0890330254333094, + 1.17918095306959, + 0.7809676702599972, + 0.810796006815508, + 0.31869960960466415, + 0.39175202476326376, + 0.06033585674595088, + 0.0, + 0.7057690364308655, + 0.6553373931674287 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SAVYET", + "mae": 0.2298932399628061, + "rmse": 0.28123737115270053, + "spearman_correlation": 0.6420854150330846, + "spearman_p_value": 0.045322821421894956, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.4504013283607323, + 0.9908829223936111, + 0.7206421253771718, + 0.4504013283607323, + 0.4504013283607323, + 0.7206421253771718, + 0.5404815940328788, + 0.2702407970164394, + 0.0 + ], + "reference_energy_profile": [ + 0.6995462445775047, + 0.21959247824270278, + 1.498745892662555, + 0.8365681383293122, + 0.829087833291851, + 0.8660783678060398, + 0.6396197525318712, + 0.6145635100547224, + 0.6060428795171902, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SAVZEU", + "mae": 0.4129460085138927, + "rmse": 0.5866040716654494, + "spearman_correlation": 0.5531940447488588, + "spearman_p_value": 0.09716879095836052, + "predicted_energy_profile": [ + 1.8016053134429293, + 1.8916855791150757, + 1.4412842507543435, + 1.6214447820986364, + 1.53136451642649, + 2.4321671731479544, + 1.4412842507543435, + 1.351203985082197, + 0.0, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 1.8833524512592703, + 1.8992765345610678, + 1.8870285580633208, + 1.3971335827372968, + 1.908821145654656, + 1.1869742673588917, + 1.7509420097339898, + 0.20638008741661906, + 0.0, + 0.4277068318333477 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SAWZUL", + "mae": 0.44880286892777005, + "rmse": 0.6280644866581703, + "spearman_correlation": 0.9642857142857145, + "spearman_p_value": 0.00045414916919416935, + "predicted_energy_profile": [ + 0.49544146119680554, + 0.0, + 0.22520066418036616, + 0.18016053134429294, + 0.1351203985082197, + 0.045040132836073235, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 1.6169682500185445, + 0.0, + 1.041120309382677, + 0.248830197728239, + 0.340014609741047, + 0.08726502780336887, + 1.248705938574858 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SEFLIY", + "mae": 0.17162129319490332, + "rmse": 0.22502361072233848, + "spearman_correlation": 0.6112159239257248, + "spearman_p_value": 0.06045762092851141, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.6305618597050252, + 0.8107223910493182, + 0.6305618597050252, + 0.5404815940328788, + 0.2702407970164394, + 0.6305618597050252, + 0.0, + 0.4504013283607323, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.6325040645897388, + 0.6145477306563407, + 0.8444734388031065, + 0.9416539578232914, + 0.69211709452793, + 0.5498051748145372, + 0.16644298983737826, + 0.0, + 0.17852763505652547, + 0.5465420733671635 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SEMDET", + "mae": 0.06386395345459324, + "rmse": 0.07647252902349172, + "spearman_correlation": 0.917469804271967, + "spearman_p_value": 0.00018355073413591668, + "predicted_energy_profile": [ + 0.49544146119680554, + 0.5404815940328788, + 0.3603210626885859, + 0.18016053134429294, + 0.7206421253771718, + 0.3152809298525126, + 0.7206421253771718, + 0.5404815940328788, + 0.0, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.547810576390475, + 0.4374345194082707, + 0.2830311998841353, + 0.11697084957268089, + 0.8441893595154397, + 0.30307043134234846, + 0.8280597098055296, + 0.5309720354271121, + 0.0, + 0.27026213821955025 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SEMXEN", + "mae": 0.07142008256990745, + "rmse": 0.09383827616530988, + "spearman_correlation": 0.67700320038633, + "spearman_p_value": 0.03153073626013503, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.3603210626885859, + 0.5404815940328788, + 0.2702407970164394, + 0.09008026567214647, + 0.3603210626885859, + 0.0, + 0.3603210626885859, + 0.4504013283607323, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.3730950388126075, + 0.2474983794381842, + 0.5491375908022746, + 0.39916217140853405, + 0.07182489067781717, + 0.2749260034179315, + 0.0, + 0.27354557474609464, + 0.4517820398323238, + 0.371341698220931 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SEYMIS", + "mae": 0.07500221038220833, + "rmse": 0.10244902717443455, + "spearman_correlation": 0.9004397752522403, + "spearman_p_value": 0.00038059896327458223, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.09008026567214647, + 0.22520066418036616, + 0.3152809298525126, + 0.22520066418036616, + 0.1351203985082197, + 0.0, + 0.18016053134429294, + 0.22520066418036616, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.3974702707491815, + 0.13440985104534775, + 0.33478057640604675, + 0.5369815196609125, + 0.3988206824287772, + 0.10024968103971332, + 0.0, + 0.2290994863724336, + 0.24760310479905456, + 0.3118896244559437 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SEYPUH", + "mae": 0.08961281973081585, + "rmse": 0.11474521971376811, + "spearman_correlation": 0.3167890100792656, + "spearman_p_value": 0.37248043817542403, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.09008026567214647, + 0.4504013283607323, + 0.09008026567214647, + 0.09008026567214647, + 0.3603210626885859, + 0.0, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.15310094109736383, + 0.13642113492824137, + 0.09343966329470277, + 0.6351974760182202, + 0.004987709340639412, + 0.01275824080221355, + 0.3651192288380116, + 0.19859303359407932, + 0.0374354706145823, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SFDMOX", + "mae": 0.2261123686025223, + "rmse": 0.2790929562172745, + "spearman_correlation": 0.801489638010292, + "spearman_p_value": 0.005305471641730264, + "predicted_energy_profile": [ + 0.0, + 0.7206421253771718, + 0.9008026567214646, + 0.6305618597050252, + 0.5404815940328788, + 0.8107223910493182, + 0.5404815940328788, + 0.5404815940328788, + 0.7206421253771718, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.0, + 0.5161879159277305, + 1.036577036138624, + 0.3871342767961323, + 0.3475666680606082, + 0.6376838686410338, + 0.33311982930172235, + 0.2342061233939603, + 0.5835909048328176, + 0.059816515422426164 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SIFJIA", + "mae": 0.23012087056414243, + "rmse": 0.27388244615606916, + "spearman_correlation": 0.06728111897994425, + "spearman_p_value": 0.8534869800138072, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.1351203985082197, + 0.09008026567214647, + 0.0, + 0.3152809298525126, + 0.045040132836073235, + 0.09008026567214647, + 0.18016053134429294, + 0.1351203985082197, + 0.0 + ], + "reference_energy_profile": [ + 0.2462014959892258, + 0.36665955383796245, + 0.503652440966107, + 0.21041376166976988, + 0.21477642958052456, + 0.44487676734570414, + 0.48704815621022135, + 0.3597846409538761, + 0.4828700451180339, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SIHDES", + "mae": 0.3388374983360367, + "rmse": 0.4961511555471579, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 0.8107223910493182, + 1.171043453737904, + 2.702407970164394, + 2.0718461104593686, + 0.18016053134429294, + 0.0, + 1.7115250477707828, + -0.2702407970164394, + 1.9817658447872222, + 1.2611237194100504 + ], + "reference_energy_profile": [ + 1.0641554028261453, + 1.1322067477740347, + 3.708120331983082, + 3.007476495578885, + 0.35605625389143825, + 0.0, + 1.7458533722674474, + 0.3905218344880268, + 1.8338704269845039, + 1.125243297079578 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SIHDIW", + "mae": 1.069021067827182, + "rmse": 1.269391666983234, + "spearman_correlation": 0.35757575757575755, + "spearman_p_value": 0.31037609170568026, + "predicted_energy_profile": [ + 1.9817658447872222, + 4.053611955246591, + 1.171043453737904, + 1.2611237194100504, + 1.6214447820986364, + 2.2520066418036615, + 0.0, + 2.7924882358365406, + 3.4230500955415657, + 2.161926376131515 + ], + "reference_energy_profile": [ + 0.5238781399093568, + 2.2854558730032295, + 1.7318834739271551, + 1.3649157187901437, + 1.2369587081484497, + 0.9061070496682078, + 0.0, + 1.0689833001233637, + 1.6794715584255755, + 0.5598606434650719 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SIHGIZ", + "mae": 1.0010337957503912, + "rmse": 1.1873460918174275, + "spearman_correlation": 0.4862113893683642, + "spearman_p_value": 0.1541900437764625, + "predicted_energy_profile": [ + 0.5404815940328788, + 1.0809631880657575, + 0.9008026567214646, + 0.5404815940328788, + -0.5404815940328788, + 0.7206421253771718, + 0.0, + 0.18016053134429294, + 0.9008026567214646, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 2.083662432152778, + 1.005329566076398, + 2.1021467479877174, + 2.254934043623507, + 0.8775147930718958, + 2.268623284995556, + 0.0, + 0.30137557443231344, + 2.259393186774105, + 1.930746493395418 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SIHVUA", + "mae": 0.07696559328516554, + "rmse": 0.09732806975902676, + "spearman_correlation": 0.9725179925282851, + "spearman_p_value": 2.4142205298042814e-06, + "predicted_energy_profile": [ + 0.5404815940328788, + 1.0809631880657575, + 0.5404815940328788, + 1.6214447820986364, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.0, + 0.3603210626885859, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.5999720806721598, + 1.1129191857762635, + 0.5829709444660693, + 1.4297508224844933, + 0.0, + 0.356723559089005, + 0.2701426718849689, + 0.02454367419704795, + 0.28868564404547215, + 0.9821045340504497 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SILTUC", + "mae": 0.11803842231612058, + "rmse": 0.13995091360993278, + "spearman_correlation": 0.9483326481409007, + "spearman_p_value": 2.9285883237761156e-05, + "predicted_energy_profile": [ + 0.585521726868952, + 0.765682258213245, + 1.8466454462790025, + 0.3152809298525126, + 0.6756019925410985, + 0.0, + 0.7206421253771718, + 0.8557625238853914, + 0.585521726868952, + 1.936725711951149 + ], + "reference_energy_profile": [ + 0.4261478277621791, + 0.8898216972593218, + 1.6792363879503682, + 0.41267210827209055, + 0.5970806743716821, + 0.0, + 0.9384210114367306, + 0.6208468921249732, + 0.5779701091814786, + 2.030028906534426 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SINKUV", + "mae": 0.044127949577014464, + "rmse": 0.05827700607225427, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 6.64689742203186e-64, + "predicted_energy_profile": [ + 1.171043453737904, + 0.045040132836073235, + 1.2160835865739772, + 0.0, + 0.49544146119680554, + 0.4053611955246591, + 0.8557625238853914, + 0.9458427895575379, + 0.2702407970164394, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 1.1096970805665478, + 0.05012752756010741, + 1.1249385438859463, + 0.0, + 0.5071964235976338, + 0.42849142372142524, + 0.8447826892370358, + 0.892783019808121, + 0.3869728291174397, + 0.742678532958962 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SISYIC", + "mae": 0.23772050030439074, + "rmse": 0.3219605725254485, + "spearman_correlation": -0.25804542828353166, + "spearman_p_value": 0.47163464935861016, + "predicted_energy_profile": [ + 0.2702407970164394, + -0.2702407970164394, + -0.09008026567214647, + 0.0, + 0.0, + 0.09008026567214647, + -0.2702407970164394, + 0.0, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.41336572950240225, + 0.3743719747290015, + 0.1980377467116341, + 0.171108327107504, + 0.0, + 0.08849286567419767, + 0.3112325738184154, + 0.24039934889879078, + 0.3039274461334571, + 0.0872268722159788 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SIZDOU", + "mae": 0.6282731260511711, + "rmse": 0.8293729626163124, + "spearman_correlation": 0.942857142857143, + "spearman_p_value": 0.004804664723032055, + "predicted_energy_profile": [ + 0.0, + 5.314735674656641, + 1.53136451642649, + 3.7833711582301515, + 2.2520066418036615, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.0, + 5.017008908325806, + 0.9464667430147529, + 5.341090578818694, + 1.1478092959150672, + 0.40546440961770713 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SLFNMB04", + "mae": 0.12063897129315553, + "rmse": 0.14251334731617782, + "spearman_correlation": 0.8952152421134354, + "spearman_p_value": 0.0004639683301051525, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.3603210626885859, + 0.5404815940328788, + 0.5404815940328788, + 0.09008026567214647, + 0.0, + 0.4504013283607323, + 0.3603210626885859, + 0.6305618597050252, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.6269156192429364, + 0.45418121747206897, + 0.7672911871923134, + 0.6731989020481706, + 0.055771433748304844, + 0.0, + 0.6354402438737452, + 0.5814742828952149, + 0.7144538830034435, + 0.5925769691821188 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SLFNMF02", + "mae": 0.27281281274583646, + "rmse": 0.3142493930059228, + "spearman_correlation": 0.8636419272102982, + "spearman_p_value": 0.0012788154777458296, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.09008026567214647, + 0.4504013283607323, + 0.09008026567214647, + 0.0, + 0.0, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.5375304373446852, + 0.5262366686947644, + 0.5511727023404092, + 0.28126158099621534, + 0.39799518685322255, + 0.8719934615073726, + 0.22872852673754096, + 0.0, + 0.2046688909176737, + 0.02934332878794521 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SOPNAM", + "mae": 0.38979437403783185, + "rmse": 0.46667559038296424, + "spearman_correlation": 0.7865999889816444, + "spearman_p_value": 0.006949956582164409, + "predicted_energy_profile": [ + -0.6305618597050252, + -0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.8107223910493182, + 0.9908829223936111, + 1.53136451642649, + -0.4504013283607323, + -0.4504013283607323, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.3231523872818798, + 0.25324910320341587, + 0.0, + 0.4541054356377572, + 0.37838486628606915, + 0.6792689060093835, + 1.4530023244442418, + 0.12398918904364109, + 0.07717258157208562, + 0.7683663939824328 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SOPSIZ", + "mae": 0.21642894489671152, + "rmse": 0.2564013303285275, + "spearman_correlation": 0.9601136296387952, + "spearman_p_value": 1.0552026892687633e-05, + "predicted_energy_profile": [ + 2.882568501508687, + 0.0, + 0.0, + 2.747448103000467, + 0.045040132836073235, + 0.045040132836073235, + 0.045040132836073235, + 0.1351203985082197, + 1.6214447820986364, + 2.5672875716561743 + ], + "reference_energy_profile": [ + 3.2746260869316757, + 0.05508113233372569, + 0.0, + 3.1044560541631654, + 0.1509899051161483, + 0.36515745788346976, + 0.22919573506806046, + 0.3649527047527954, + 1.7444916145177558, + 2.964328513480723 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SORCOR", + "mae": 0.09909740387856539, + "rmse": 0.13107070524313025, + "spearman_correlation": 0.7987953376480265, + "spearman_p_value": 0.005579938273387352, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.3603210626885859, + 0.0, + 0.09008026567214647, + 0.4504013283607323, + 0.2702407970164394, + 0.6305618597050252, + 0.3603210626885859, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.16060178168118, + 0.35651778522878885, + 0.0, + 0.09809958469122648, + 0.5659004916669801, + 0.2062438300345093, + 0.688566233147867, + 0.16126992483623326, + 0.2720568712102249, + 0.20002141350414604 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SOWCOW", + "mae": 0.1836748823855156, + "rmse": 0.21700391872635313, + "spearman_correlation": 0.9297027349955934, + "spearman_p_value": 9.808818709272143e-05, + "predicted_energy_profile": [ + 0.9908829223936111, + 0.2702407970164394, + 0.09008026567214647, + 0.2702407970164394, + 0.22520066418036616, + 0.0, + 0.09008026567214647, + 0.0, + -0.22520066418036616, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 1.2764484386425465, + 0.6273830108111724, + 0.17114629817660898, + 0.37549502262845635, + 0.3274605486076325, + 0.10947400575969368, + 0.2811269281664863, + 0.0, + 0.04378973203711212, + 0.4710702853044495 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SPIRIL", + "mae": 0.5589305957950714, + "rmse": 0.8306803902630423, + "spearman_correlation": 0.9030303030303028, + "spearman_p_value": 0.0003436121977632824, + "predicted_energy_profile": [ + 1.171043453737904, + 0.9908829223936111, + 0.5404815940328788, + 1.8916855791150757, + 1.8016053134429293, + 1.4412842507543435, + 1.0809631880657575, + 0.0, + 4.32385275226303, + 4.954414611968056 + ], + "reference_energy_profile": [ + 1.1286582965403795, + 0.6482878992101178, + 1.0679452520562336, + 1.8810476780636236, + 1.9522187516558915, + 2.769608652452007, + 0.690960465464741, + 0.0, + 6.293095144210383, + 5.782455876003951 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SUKPET", + "mae": 0.7858097581479179, + "rmse": 0.9966809369566696, + "spearman_correlation": 0.49999999999999994, + "spearman_p_value": 0.3910022189557703, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.8107223910493182, + 0.0, + -0.7206421253771718, + -0.9008026567214646 + ], + "reference_energy_profile": [ + 1.1991826663725078, + 0.9236097654793411, + 0.0, + 0.4597855353495106, + 0.6258286981610581 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_SURREC", + "mae": 0.6988932861105341, + "rmse": 0.7833829067603857, + "spearman_correlation": 0.8658697553131279, + "spearman_p_value": 0.001200639301546274, + "predicted_energy_profile": [ + -0.4053611955246591, + 0.3603210626885859, + 0.585521726868952, + 0.0, + 0.4053611955246591, + -0.49544146119680554, + 0.4053611955246591, + 1.5764046492625632, + 1.2160835865739772, + 0.0 + ], + "reference_energy_profile": [ + 0.06210684415418655, + 1.3543598086107522, + 1.4843710266286507, + 0.2794013312086463, + 1.2523084831191227, + 0.2818462975556031, + 1.066349854459986, + 2.8875783482799307, + 1.9688616268103942, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TAJSEC", + "mae": 0.11428840581542885, + "rmse": 0.14441240150423898, + "spearman_correlation": 0.5969937312497637, + "spearman_p_value": 0.06842652097801813, + "predicted_energy_profile": [ + 0.0, + 5.224655408984495, + 5.945297534361667, + -0.09008026567214647, + 0.09008026567214647, + 0.3603210626885859, + 0.09008026567214647, + 0.0, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.16358234244398773, + 5.271333091543056, + 6.170187391107902, + 0.1922642869176343, + 0.07391469355206937, + 0.5360547240125015, + 0.167009606375359, + 0.0, + 0.07807535747997463, + 0.10167483915574849 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TANNOL", + "mae": 0.5998736304518262, + "rmse": 0.7123557003701435, + "spearman_correlation": 0.6808542089216724, + "spearman_p_value": 0.03021117068836833, + "predicted_energy_profile": [ + -0.49544146119680554, + -0.585521726868952, + 0.09008026567214647, + 2.0268059776232956, + -0.6756019925410985, + -0.22520066418036616, + 2.0718461104593686, + 0.0, + 0.09008026567214647, + 2.116886243295442 + ], + "reference_energy_profile": [ + 0.16109134000726044, + 0.19285309535916895, + 0.1699884730624035, + 2.8735669074812904, + 0.11920469417236745, + 0.37276250508148223, + 3.181619372451678, + 0.0, + 0.18322456674650311, + 3.1583583680912852 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TAPBZO", + "mae": 0.16578068403044152, + "rmse": 0.25082683480492507, + "spearman_correlation": 0.5060243137049899, + "spearman_p_value": 0.1356206266549698, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.2702407970164394, + 0.18016053134429294, + 0.2702407970164394, + 0.4504013283607323, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.7152220411226153, + 0.13226592424325645, + 0.1679419350111857, + 0.11316764017101377, + 0.41452545195352286, + 0.6919701633742079, + 0.23014354857150465, + 0.6580455692019314, + 0.0, + 0.18188372533768415 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TAPSOS", + "mae": 0.06809917781680963, + "rmse": 0.07987792704822964, + "spearman_correlation": 0.887424521657999, + "spearman_p_value": 0.0006121294581829941, + "predicted_energy_profile": [ + 0.0, + -0.09008026567214647, + 0.09008026567214647, + -0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.2702407970164394, + 0.0, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.06453809631057084, + 0.011588767869397998, + 0.14685530541464686, + 0.03833746910095215, + 0.06461930414661765, + 0.197363625979051, + 0.24705244903452694, + 0.0, + 0.11372752231545746, + 0.20093387039378285 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TAPZEP", + "mae": 0.26870930732524034, + "rmse": 0.36713438128736525, + "spearman_correlation": 0.7877855422677295, + "spearman_p_value": 0.0068072826237872775, + "predicted_energy_profile": [ + 0.0, + 2.161926376131515, + 2.161926376131515, + 1.4412842507543435, + 0.9008026567214646, + 0.9008026567214646, + 1.0809631880657575, + 1.2611237194100504, + 0.9008026567214646, + 1.9817658447872222 + ], + "reference_energy_profile": [ + 0.0, + 2.209488100837916, + 2.160813342779875, + 1.8196760769933462, + 1.51152384839952, + 1.470258510671556, + 1.1813831743784249, + 1.0050966804847121, + 1.5522303897887468, + 2.053740529809147 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TAZPUF", + "mae": 0.48258834013869445, + "rmse": 0.5650705251640512, + "spearman_correlation": 0.3754290474869648, + "spearman_p_value": 0.28504130394273436, + "predicted_energy_profile": [ + 1.351203985082197, + 2.161926376131515, + 0.5404815940328788, + 0.7206421253771718, + 1.9817658447872222, + 0.7206421253771718, + 0.7206421253771718, + 0.6305618597050252, + 0.6305618597050252, + 0.0 + ], + "reference_energy_profile": [ + 0.5016469295369461, + 1.5198542715515941, + 1.071414715028368, + 1.1986612632172182, + 1.1128940989729017, + 0.6565201852936298, + 0.4176523053320125, + 0.9466483586002141, + 1.4037938372930512, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TAZXAT", + "mae": 0.44065052888246503, + "rmse": 0.5387683913735238, + "spearman_correlation": -0.3446561747421316, + "spearman_p_value": 0.3294204634993368, + "predicted_energy_profile": [ + -0.5404815940328788, + 0.0, + 0.09008026567214647, + 0.18016053134429294, + -0.18016053134429294, + -0.2702407970164394, + 0.0, + -0.09008026567214647, + -0.5404815940328788, + 0.0 + ], + "reference_energy_profile": [ + 0.3822739392053336, + 0.0, + 0.408134326338768, + 0.23536664014682174, + 0.4657062804326415, + 0.24628445971757174, + 0.17597379023209214, + 0.4253146960400045, + 0.38520862464793026, + 0.33103854698129 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TECSUP", + "mae": 0.18413095963548265, + "rmse": 0.27868446212487796, + "spearman_correlation": 0.642228862990377, + "spearman_p_value": 0.04525914719992685, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.045040132836073235, + 0.0, + 0.22520066418036616, + 0.045040132836073235, + 0.1351203985082197, + 0.4504013283607323, + 0.3152809298525126, + 0.09008026567214647, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.5205477519193664, + 0.02162393881008029, + 0.0, + 0.3361351672792807, + 0.044043533969670534, + 0.522595502436161, + 0.6103543803328648, + 0.4758430916117504, + 0.8073434036923572, + 0.21056242112535983 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TEDBUZ", + "mae": 0.14724638965243592, + "rmse": 0.18084848777739074, + "spearman_correlation": 0.884162778312701, + "spearman_p_value": 0.0006834186840270309, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.045040132836073235, + 0.9908829223936111, + 0.0, + 0.7206421253771718, + 0.0, + 0.765682258213245, + 0.49544146119680554, + 0.22520066418036616, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.10631660593207926, + 0.12241349276155233, + 0.9005408504744992, + 0.0, + 0.3753836228279397, + 0.03558960894588381, + 0.47897275001741946, + 0.31818703922908753, + 0.013401361531578004, + 0.14098773489240557 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TEKBIU", + "mae": 0.052226152074013696, + "rmse": 0.05885761084802484, + "spearman_correlation": 0.09128709291752768, + "spearman_p_value": 0.8153180714600264, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.09008026567214647, + 0.0, + -0.09008026567214647, + 0.0, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.04486964468378574, + 0.0, + 0.057042138068936765, + 0.00872827845159918, + 0.03849511593580246, + 0.01048893271945417, + 0.05292606994044036, + 0.06172958668321371, + 0.03336560376919806 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_TPHPRO", + "mae": 1.1882181837197856, + "rmse": 1.3261777474709044, + "spearman_correlation": 0.7696969696969697, + "spearman_p_value": 0.009221952722215994, + "predicted_energy_profile": [ + 1.7115250477707828, + 2.7924882358365406, + 3.6032106268858586, + -0.5404815940328788, + 0.9908829223936111, + -1.0809631880657575, + 0.0, + -0.2702407970164394, + -0.09008026567214647, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 3.029000167734921, + 3.833690047962591, + 4.956712911021896, + 1.3639400056563318, + 2.752793306601234, + 0.687979832990095, + 0.0, + 0.4567745609674603, + 1.429212091723457, + 1.118981760344468 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VADTAV", + "mae": 0.10036084194706081, + "rmse": 0.12667789817361885, + "spearman_correlation": 0.8160123484559988, + "spearman_p_value": 0.0039891443952871685, + "predicted_energy_profile": [ + 0.585521726868952, + 0.6305618597050252, + 0.3152809298525126, + 0.22520066418036616, + 0.0, + 0.3152809298525126, + 0.4053611955246591, + 0.49544146119680554, + 0.3152809298525126, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.8533997680060565, + 0.7326508878031746, + 0.4223616459639743, + 0.3852833064738661, + 0.0, + 0.4647087004268542, + 0.37758655450306833, + 0.45789604901801795, + 0.44203109480440617, + 0.16010040161199868 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VAMBOA", + "mae": 1.1760808438006232, + "rmse": 1.3666158973322, + "spearman_correlation": 0.960490759014502, + "spearman_p_value": 1.016323588299959e-05, + "predicted_energy_profile": [ + 11.530274006034748, + 14.232681976199142, + 14.142601710526995, + 2.342086907475808, + 10.989792412001869, + 0.0, + 2.4321671731479544, + 11.98067533439548, + 12.25091613141192, + 14.142601710526995 + ], + "reference_energy_profile": [ + 12.772275086026639, + 15.459911020589061, + 15.57729686156381, + 2.8062585301231593, + 12.168451910838485, + 0.0, + 2.9284964149119332, + 13.778902462334372, + 14.84450224833563, + 15.468511265004054 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VAMCUH", + "mae": 0.12540675520878636, + "rmse": 0.17074664003224224, + "spearman_correlation": 0.5662208585049305, + "spearman_p_value": 0.08793963810348085, + "predicted_energy_profile": [ + 0.0, + 0.3152809298525126, + 0.3152809298525126, + 0.2702407970164394, + 0.3152809298525126, + 0.4053611955246591, + 0.585521726868952, + 0.5404815940328788, + 0.2702407970164394, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.0, + 0.15046245837584138, + 0.3049384580226615, + 0.6249797167256474, + 0.5896368940593675, + 0.4153714958811179, + 0.4318148181773722, + 0.3853630227968097, + 0.1464603756321594, + 0.817917914246209 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VAYXOI", + "mae": 0.07767335369901965, + "rmse": 0.1102273355418237, + "spearman_correlation": 0.9725179925282851, + "spearman_p_value": 2.4142205298042814e-06, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.2702407970164394, + 0.8107223910493182, + 0.9908829223936111, + 0.2702407970164394, + 0.5404815940328788, + 0.5404815940328788, + 0.0, + 0.6305618597050252, + 0.8107223910493182 + ], + "reference_energy_profile": [ + 0.44373575795907527, + 0.3266595621826127, + 1.0412731294054538, + 1.0005910337204114, + 0.06800641515292227, + 0.5482287430204451, + 0.5513908591819927, + 0.0, + 0.5708805585745722, + 0.9267915207892656 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VEMCIZ", + "mae": 0.27288132569629153, + "rmse": 0.3833333172109572, + "spearman_correlation": 0.9108770332470622, + "spearman_p_value": 0.000247580323683572, + "predicted_energy_profile": [ + 3.242889564197273, + 5.1345751433123485, + 5.1345751433123485, + 5.404815940328788, + 5.1345751433123485, + 3.7833711582301515, + 4.684173814951616, + 4.684173814951616, + 4.954414611968056, + 0.0 + ], + "reference_energy_profile": [ + 3.978197497315705, + 4.728681328240782, + 5.1915845514740795, + 5.422151802573353, + 4.709360361797735, + 4.482960371533409, + 4.705714015988633, + 4.606669435277581, + 5.243832274805754, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VENRUB", + "mae": 0.08341475596671602, + "rmse": 0.12596817619325862, + "spearman_correlation": 0.8918503282811729, + "spearman_p_value": 0.0005242907376950306, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.1351203985082197, + 0.22520066418036616, + 0.3152809298525126, + 0.22520066418036616, + 0.3152809298525126, + 0.045040132836073235, + 0.0, + 0.1351203985082197, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.325578031479381, + 0.15236220823135227, + 0.22762391425203532, + 0.5284444378921762, + 0.5290668833767995, + 0.3694823405239731, + 0.11392048269044608, + 0.0, + 0.10546729946509004, + 0.08938067860435694 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VEXROF", + "mae": 0.7824076083796205, + "rmse": 0.9251488050710737, + "spearman_correlation": 0.7964328705698838, + "spearman_p_value": 0.005828797612346458, + "predicted_energy_profile": [ + 0.0, + 1.8016053134429293, + 2.2520066418036615, + 2.0718461104593686, + 2.342086907475808, + 2.342086907475808, + 2.522247438820101, + 2.522247438820101, + 2.522247438820101, + 0.0 + ], + "reference_energy_profile": [ + 0.0, + 2.7886790204793215, + 2.908114360179752, + 2.8595381231280044, + 2.5710574836703017, + 3.815754409879446, + 3.7670479791704565, + 3.723302296944894, + 3.6656190670328215, + 0.1013375404290855 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VEYRAS", + "mae": 1.229725691218825, + "rmse": 1.3172898221800675, + "spearman_correlation": 0.8632258720256917, + "spearman_p_value": 0.001293814760510458, + "predicted_energy_profile": [ + 3.648250759721932, + 3.4230500955415657, + -1.0359230552296843, + 3.06272903285298, + 3.1978494313611994, + -0.765682258213245, + -0.8107223910493182, + 0.0, + 3.4230500955415657, + 3.6032106268858586 + ], + "reference_energy_profile": [ + 5.181971059995703, + 4.899777417071164, + 0.3385500448057428, + 4.485986478975974, + 4.573241655598395, + 0.6018368384102359, + 0.4777795902919024, + 0.0, + 4.170969188446179, + 5.3129569760058075 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VIBNID", + "mae": 0.20334246194679134, + "rmse": 0.26622014899117297, + "spearman_correlation": 0.8936211492096949, + "spearman_p_value": 0.0004918730190819994, + "predicted_energy_profile": [ + 0.7206421253771718, + 1.171043453737904, + 0.5404815940328788, + 1.2611237194100504, + 0.9908829223936111, + 0.3603210626885859, + 0.2702407970164394, + 0.3603210626885859, + 0.0, + 1.4412842507543435 + ], + "reference_energy_profile": [ + 0.5084523481782526, + 0.8645808653673157, + 0.4763793193269521, + 1.217939920956269, + 0.8270377604058012, + 0.08469737088307738, + 0.32243442931212485, + 0.6787525101099163, + 0.0, + 0.8438920035259798 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VIBWIM", + "mae": 1.5725762228844826, + "rmse": 1.6916750687690219, + "spearman_correlation": 0.6158651076522952, + "spearman_p_value": 0.05799168590199234, + "predicted_energy_profile": [ + 2.342086907475808, + 3.242889564197273, + 2.0718461104593686, + 0.0, + 3.1528092985251264, + 2.702407970164394, + 2.342086907475808, + 2.7924882358365406, + 2.4321671731479544, + 2.4321671731479544 + ], + "reference_energy_profile": [ + 0.5003020447911695, + 1.260507288388908, + 1.1946618458023295, + 0.0, + 1.016932314261794, + 1.2680057034594938, + 0.4609168312745169, + 0.944546505343169, + 0.4826912173302844, + 0.656623360933736 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VIMYUL", + "mae": 0.8481960115200018, + "rmse": 0.9927684790773309, + "spearman_correlation": 0.7857142857142858, + "spearman_p_value": 0.020815127253525273, + "predicted_energy_profile": [ + 2.522247438820101, + 1.0809631880657575, + 4.864334346295909, + 0.0, + 1.2611237194100504, + 1.8016053134429293, + 0.7206421253771718, + 3.6032106268858586 + ], + "reference_energy_profile": [ + 0.8451075037010014, + 1.945253046695143, + 3.6695087873376906, + 0.0, + 1.0459521217271686, + 2.8405645764432847, + 0.1061027985997498, + 2.4225680748932064 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VIPHOR", + "mae": 0.36514825616306945, + "rmse": 0.49214062355086174, + "spearman_correlation": 0.8048930119812175, + "spearman_p_value": 0.004972706291527433, + "predicted_energy_profile": [ + 0.2702407970164394, + 1.171043453737904, + 1.8916855791150757, + 1.9817658447872222, + 2.522247438820101, + 0.9008026567214646, + 0.2702407970164394, + 0.0, + 2.522247438820101, + 1.4412842507543435 + ], + "reference_energy_profile": [ + 1.4556662330869585, + 1.527429352980107, + 2.475025350577198, + 1.442671493976377, + 2.1596841390710324, + 0.9949080438818783, + 0.3761621699668467, + 0.0, + 2.82725776755251, + 1.5609209662070498 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VOPDIN", + "mae": 0.047679073210403614, + "rmse": 0.05836433471032651, + "spearman_correlation": 0.7964328705698838, + "spearman_p_value": 0.005828797612346458, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + 0.09008026567214647, + 0.2702407970164394, + 0.3603210626885859, + 0.18016053134429294, + 0.045040132836073235, + 0.18016053134429294, + 0.3603210626885859, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.18466438597533852, + 0.0, + 0.06129888352006674, + 0.2294647063827142, + 0.42785149277187884, + 0.2568739984417334, + 0.05083438381552696, + 0.26140572875738144, + 0.35441675363108516, + 0.18577160337008536 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VORBAF", + "mae": 0.5838810006263747, + "rmse": 0.674854283096542, + "spearman_correlation": -0.30869491107359837, + "spearman_p_value": 0.3854824242661356, + "predicted_energy_profile": [ + 0.3603210626885859, + -0.18016053134429294, + -0.09008026567214647, + 0.0, + -0.5404815940328788, + 0.0, + -0.5404815940328788, + -0.09008026567214647, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.1043148273602128, + 0.752585812471807, + 0.3890630481764674, + 0.19775052997283638, + 0.562084216857329, + 0.7043759131338447, + 0.35708047659136355, + 0.6623199842870235, + 0.0, + 0.6063398043625057 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VORDAH", + "mae": 0.7902664434524944, + "rmse": 1.214162948142723, + "spearman_correlation": 0.754658036542014, + "spearman_p_value": 0.011644872504617378, + "predicted_energy_profile": [ + 3.4230500955415657, + -0.4504013283607323, + -0.8107223910493182, + 0.2702407970164394, + 3.9635316895744443, + -0.2702407970164394, + 7.026260722427424, + -0.4504013283607323, + -0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 3.8601553454063833, + 0.11568061239086092, + 0.10389480157755315, + 0.6114139264682308, + 4.0394191986415535, + 0.19159667589701712, + 10.434504516306333, + 0.37415553792379797, + 0.42275995132513344, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VORJER", + "mae": 0.4176867981214312, + "rmse": 0.6556227405187942, + "spearman_correlation": 0.9393939393939393, + "spearman_p_value": 5.4840529985136686e-05, + "predicted_energy_profile": [ + 5.584976471673081, + 5.044494877640202, + 0.4504013283607323, + 5.1345751433123485, + 0.3603210626885859, + 0.5404815940328788, + 0.18016053134429294, + 5.224655408984495, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 4.839356343378313, + 4.683736507548019, + 0.6084389929892495, + 3.4260569023899734, + 0.5183822356630117, + 0.5722153428941965, + 0.1937654489884153, + 4.458309623878449, + 0.3242682183627039, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VOWXEK", + "mae": 0.22260629453342845, + "rmse": 0.26502722822946495, + "spearman_correlation": 0.9268464986450384, + "spearman_p_value": 0.00011462381377005479, + "predicted_energy_profile": [ + 1.3061638522461239, + 1.2160835865739772, + 1.756565180606856, + 1.2611237194100504, + 1.2611237194100504, + 0.0, + 1.4863243835904167, + 1.351203985082197, + 1.756565180606856, + 2.6123277044922477 + ], + "reference_energy_profile": [ + 1.5571766048087738, + 1.3980298934038728, + 2.0731889681192115, + 1.2799461727845483, + 1.6245752920513041, + 0.0, + 1.8371008220128715, + 1.5624777433695272, + 1.8433321391930804, + 3.0577166216098703 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VOXHAR", + "mae": 0.6468765027883794, + "rmse": 0.7427775647317555, + "spearman_correlation": 0.743916268649307, + "spearman_p_value": 0.013627561508064356, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + 0.3603210626885859, + 0.0, + -0.18016053134429294, + -0.9008026567214646, + 0.18016053134429294, + 0.4504013283607323, + -0.2702407970164394, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.4727837125537917, + 0.8162315440131351, + 0.8841082560829818, + 0.0, + 0.28107652033213526, + 0.3476131445495412, + 0.8832225874066353, + 1.0436175399227068, + 0.49706328904721886, + 1.5132892309920862 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VOXMOK", + "mae": 0.15070690824202843, + "rmse": 0.17167118948519122, + "spearman_correlation": 0.7570126695228963, + "spearman_p_value": 0.011239011732097865, + "predicted_energy_profile": [ + -0.18016053134429294, + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.09008026567214647, + 0.1351203985082197, + 0.045040132836073235, + -0.09008026567214647, + 0.1351203985082197, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.0531052885344252, + 0.3111273222602904, + 0.0, + 0.3105076146312058, + 0.1833093954483047, + 0.3609216372715309, + 0.2255830590147525, + 0.07597482099663466, + 0.11924081551842391, + 0.33098142396193 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VOXNOL", + "mae": 0.1834471643621028, + "rmse": 0.21546110471001775, + "spearman_correlation": 0.9146511499786562, + "spearman_p_value": 0.0002092087789509158, + "predicted_energy_profile": [ + 0.6756019925410985, + 0.6756019925410985, + 0.5404815940328788, + 0.4504013283607323, + 0.2702407970164394, + 0.3603210626885859, + 0.4053611955246591, + 0.5404815940328788, + 0.0, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 1.0169175464543514, + 0.9608305952860974, + 0.9054968795389868, + 0.6590316701913252, + 0.3944030766142532, + 0.41477266483707353, + 0.5482272212393582, + 0.7277528995764442, + 0.0, + 0.8461727719986811 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VUGDEG", + "mae": 0.20649126482181662, + "rmse": 0.2430785900784413, + "spearman_correlation": 0.7416447632896788, + "spearman_p_value": 0.014075178336931777, + "predicted_energy_profile": [ + 0.6756019925410985, + 0.6305618597050252, + -0.09008026567214647, + -0.045040132836073235, + 0.0, + -0.045040132836073235, + 0.5404815940328788, + 0.4504013283607323, + -0.1351203985082197, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.8049873712006956, + 0.7176603063708171, + 0.25460809492506087, + 0.1908103204332292, + 0.0, + 0.36389171809423715, + 0.656404018169269, + 0.7912262001773342, + 0.15083237341605127, + 0.25137848872691393 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VURTOR", + "mae": 0.17889396045264042, + "rmse": 0.317814027473925, + "spearman_correlation": 0.030358837035945815, + "spearman_p_value": 0.9544757346935634, + "predicted_energy_profile": [ + 0.18016053134429294, + -0.3603210626885859, + 0.3603210626885859, + 0.18016053134429294, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.08789331361185759, + 0.3971070551779121, + 0.2896720999851823, + 0.1633382725995034, + 0.0, + 0.043963325675576925 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_VUSKID", + "mae": 0.21461256984986768, + "rmse": 0.26273378228037847, + "spearman_correlation": 0.9231861823449954, + "spearman_p_value": 0.00013871724475732105, + "predicted_energy_profile": [ + 0.5404815940328788, + 1.0809631880657575, + 0.2702407970164394, + 0.5404815940328788, + 1.4412842507543435, + 0.3603210626885859, + 0.0, + 0.8107223910493182, + 0.3603210626885859, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.8906606246018782, + 1.1977595601929352, + 0.15109410812146962, + 0.8945700250333175, + 1.628599736141041, + 0.49091726972255856, + 0.0, + 1.0366109566530213, + 0.24383634247351438, + 0.9059512603562325 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WAMZAL", + "mae": 0.6219301341495795, + "rmse": 0.7093933800583794, + "spearman_correlation": 0.8328305948416885, + "spearman_p_value": 0.002777889272300594, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.0, + 0.045040132836073235, + -0.9008026567214646, + 0.585521726868952, + 0.0, + 1.6214447820986364, + 0.49544146119680554, + -0.585521726868952, + -0.3603210626885859 + ], + "reference_energy_profile": [ + 1.3456617824267596, + 0.0, + 0.8388415204826742, + 0.13889996439684182, + 1.625440165749751, + 0.42807556316256523, + 2.5273672989569604, + 0.6348169303964823, + 0.12608275841921568, + 0.0854798739310354 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WASTEP", + "mae": 0.6799078113801811, + "rmse": 0.8076332352494762, + "spearman_correlation": 0.6524511536514415, + "spearman_p_value": 0.040874330741456556, + "predicted_energy_profile": [ + 0.0, + 2.342086907475808, + -0.4504013283607323, + -0.7206421253771718, + -0.5404815940328788, + 0.4504013283607323, + -0.9008026567214646, + 0.0, + 0.3603210626885859, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.16386767907533795, + 1.7268189453752711, + 0.8871780601330101, + 0.47668866312596947, + 0.12375026859808713, + 1.021731512970291, + 0.35963295749388635, + 0.0, + 1.0116386814042926, + 0.6980380781460553 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WAVTIW", + "mae": 0.3390038052771408, + "rmse": 0.3818787984661666, + "spearman_correlation": 0.8519979545631314, + "spearman_p_value": 0.001748862205071918, + "predicted_energy_profile": [ + -0.09008026567214647, + -0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.18016053134429294, + 0.1351203985082197, + 0.09008026567214647, + 1.1260033209018308, + 1.1260033209018308, + 1.1260033209018308 + ], + "reference_energy_profile": [ + 0.3897794394288212, + 0.3951676801079884, + 0.0, + 0.5008708979003131, + 0.4858067504828796, + 0.5959638743661344, + 0.7059389998903498, + 1.3327910857042298, + 1.28520962188486, + 1.3918005955638364 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WEBCOV", + "mae": 0.20202275137504602, + "rmse": 0.2610774523014237, + "spearman_correlation": 0.8909090909090909, + "spearman_p_value": 0.0005421442248338668, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.1351203985082197, + 0.0, + 0.045040132836073235, + 0.585521726868952, + 0.22520066418036616, + 0.4504013283607323, + 0.9458427895575379, + 1.2160835865739772, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.5614337285514921, + 0.4918351962696761, + 0.0, + 0.17466557712759823, + 0.5136695842957124, + 0.28162713162600994, + 1.0319405185291544, + 0.8386936327442527, + 1.0445296129910275, + 0.6595346051035449 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WELGAV", + "mae": 0.26213685086605054, + "rmse": 0.2832575562079713, + "spearman_correlation": 0.49543369430686224, + "spearman_p_value": 0.14536582684147437, + "predicted_energy_profile": [ + -0.18016053134429294, + 0.0, + -0.09008026567214647, + -0.18016053134429294, + -0.09008026567214647, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0 + ], + "reference_energy_profile": [ + 0.0902818877948448, + 0.2713732455158606, + 0.3023700724588707, + 0.13090899970848113, + 0.13536161882802844, + 0.33269606041722, + 0.34597902779933065, + 0.0, + 0.157792107318528, + 0.3141238947864622 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WESFOP", + "mae": 0.2659392093164349, + "rmse": 0.31408858272121637, + "spearman_correlation": 0.31993948660418237, + "spearman_p_value": 0.36747909119093564, + "predicted_energy_profile": [ + 1.2611237194100504, + 1.2611237194100504, + 1.2611237194100504, + 0.9008026567214646, + 0.0, + -0.3603210626885859, + 1.2611237194100504, + 0.7206421253771718, + 1.0809631880657575, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.8942273603752255, + 1.0134950913488865, + 1.0243710167706013, + 0.9539923882111907, + 0.0, + 0.22919991938397288, + 0.9749535745941103, + 1.1237494167871773, + 0.9578578346408904, + 1.2538235569372773 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WESZOJ", + "mae": 0.12396494884655787, + "rmse": 0.1476047647408848, + "spearman_correlation": 0.9908673886137245, + "spearman_p_value": 3.010166323417489e-08, + "predicted_energy_profile": [ + 0.0, + 0.4504013283607323, + 0.09008026567214647, + 0.0, + 0.09008026567214647, + 0.22520066418036616, + 0.18016053134429294, + 0.1351203985082197, + 0.3152809298525126, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.0, + 0.5080125650856644, + 0.3233898865291849, + 0.011799485539086163, + 0.29385693499352783, + 0.36845308635383844, + 0.3683809101348743, + 0.34441700170282274, + 0.42137737397570163, + 0.4015675575938076 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WEVTIA", + "mae": 0.08989711613934973, + "rmse": 0.10231830341517754, + "spearman_correlation": 0.8679408346161275, + "spearman_p_value": 0.0011311345032159212, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.2702407970164394, + 0.3603210626885859, + 0.18016053134429294, + 0.09008026567214647, + 0.2702407970164394, + 0.0, + 0.18016053134429294, + 0.2702407970164394, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.3186664520762861, + 0.3012233751360327, + 0.5299014432821423, + 0.27562606194987893, + 0.1786809884943068, + 0.31438542786054313, + 0.0, + 0.2805107200983912, + 0.3907587989233434, + 0.3810640040319413 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WEXBEG", + "mae": 0.343673319197436, + "rmse": 0.4286297983690981, + "spearman_correlation": 0.7470416847981081, + "spearman_p_value": 0.013028073748283244, + "predicted_energy_profile": [ + 1.53136451642649, + 1.9817658447872222, + 1.8916855791150757, + 0.0, + 0.0, + 0.0, + 2.0718461104593686, + 2.7924882358365406, + 2.0718461104593686, + 1.9817658447872222 + ], + "reference_energy_profile": [ + 1.6538576709572226, + 1.5234410096891224, + 1.183437310392037, + 0.04812439507804811, + 0.0, + 0.013693140354007483, + 1.6353167651686817, + 2.2864782479591668, + 1.4374741984065622, + 1.4728276918176562 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WIDDIW", + "mae": 0.09020702740069825, + "rmse": 0.11850087942459085, + "spearman_correlation": 0.9333333333333332, + "spearman_p_value": 0.00023589981215941651, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.9908829223936111, + 0.7206421253771718, + 0.18016053134429294, + 0.3152809298525126, + 0.2702407970164394, + 0.09008026567214647, + 0.0, + 0.4053611955246591 + ], + "reference_energy_profile": [ + 0.442751839524135, + 0.8089518016204238, + 0.5763863838510588, + 0.2500857188133523, + 0.33594289782922715, + 0.22606995981186628, + 0.3253084063762799, + 0.0, + 0.38740069908089936 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WIFREI", + "mae": 0.860726686860857, + "rmse": 0.9656447369529357, + "spearman_correlation": 0.9358192003574065, + "spearman_p_value": 6.866753113624138e-05, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.3603210626885859, + 0.4504013283607323, + 0.7206421253771718, + 0.09008026567214647, + 0.0, + 0.3603210626885859, + 0.2702407970164394, + 0.9908829223936111, + 0.0 + ], + "reference_energy_profile": [ + 1.8307753968983889, + 1.2846069252118468, + 1.4796986819710582, + 2.277143905637786, + 0.7852704315446317, + 0.18660484347492456, + 1.2701559541746974, + 1.3664316278882325, + 2.0901107913814485, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_WIKJOP", + "mae": 0.3156279786527588, + "rmse": 0.3437097999912513, + "spearman_correlation": 0.9939209163101398, + "spearman_p_value": 5.931422714952701e-09, + "predicted_energy_profile": [ + 1.2611237194100504, + 1.53136451642649, + 1.8016053134429293, + 1.8016053134429293, + 1.351203985082197, + 0.0, + 1.6214447820986364, + 0.2702407970164394, + 0.6305618597050252, + 1.2611237194100504 + ], + "reference_energy_profile": [ + 1.6094201595988125, + 1.9604389432352036, + 2.1268982619512826, + 2.239601878914982, + 1.7927480074577034, + 0.0, + 2.074595460901037, + 0.4547679163515568, + 0.9048596117645502, + 1.5232235523872077 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YABKOB", + "mae": 0.5682027466848928, + "rmse": 0.719870721957201, + "spearman_correlation": 0.9544117035777014, + "spearman_p_value": 1.788267475290004e-05, + "predicted_energy_profile": [ + 3.693290892558005, + 4.233772486590884, + 3.693290892558005, + 4.59409354927947, + 4.053611955246591, + 4.32385275226303, + 0.0, + -0.09008026567214647, + 3.6032106268858586, + 2.0718461104593686 + ], + "reference_energy_profile": [ + 3.677455186494626, + 4.779803060693666, + 4.508760177646764, + 5.886513706296682, + 5.116762933670543, + 5.191991458996199, + 0.0, + 0.05285747686866671, + 4.39164537366014, + 1.9222365403547883 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YAGWOS", + "mae": 0.1550219778705221, + "rmse": 0.18440255714013792, + "spearman_correlation": 0.7508580949739296, + "spearman_p_value": 0.012321379986995356, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.6756019925410985, + 0.0, + 0.2702407970164394, + 0.3152809298525126, + 0.4504013283607323, + 0.6305618597050252, + 0.2702407970164394, + 0.2702407970164394, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.20171347144059837, + 0.40715927071869373, + 0.0, + 0.10238739952910691, + 0.2289688183227554, + 0.20053625805303454, + 0.3448910851730034, + 0.24750388890970498, + 0.13153741334099323, + 0.2783735083648935 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YAHBOY", + "mae": 0.4658548541626633, + "rmse": 0.5409176672649587, + "spearman_correlation": 0.7477238187264795, + "spearman_p_value": 0.012899731006897749, + "predicted_energy_profile": [ + 0.0, + -0.8107223910493182, + -0.6305618597050252, + 0.22520066418036616, + 0.09008026567214647, + -0.045040132836073235, + 0.18016053134429294, + 0.18016053134429294, + 0.4053611955246591, + -0.3152809298525126 + ], + "reference_energy_profile": [ + 0.0, + 0.194482808932662, + 0.11356306204106659, + 0.48712530033662915, + 0.7071070170495659, + 0.282551301876083, + 0.4396008502226323, + 0.5157734578242525, + 1.0358476812252775, + 0.16185493674129248 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YAHFAO", + "mae": 0.20904265255316937, + "rmse": 0.295308016802555, + "spearman_correlation": 0.919910834999323, + "spearman_p_value": 0.00016327165151933595, + "predicted_energy_profile": [ + 0.0, + 0.5404815940328788, + 0.3603210626885859, + 0.7206421253771718, + 0.0, + 0.9008026567214646, + 0.3603210626885859, + 0.9008026567214646, + 1.0809631880657575, + 0.0 + ], + "reference_energy_profile": [ + 0.7131063817068934, + 0.8482918608933687, + 0.3950102338567376, + 0.8964373120106757, + 0.07744191028177738, + 1.2007160931825638, + 0.3973100492730737, + 0.9808251075446606, + 1.4456219230778515, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YAYDEH", + "mae": 0.2363833001164496, + "rmse": 0.26678455730717404, + "spearman_correlation": 0.9748243359065808, + "spearman_p_value": 8.133774702684449e-06, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.3603210626885859, + 0.49544146119680554, + 0.3603210626885859, + 0.1351203985082197, + 0.49544146119680554, + 0.5404815940328788, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.015280220308341086, + 0.6101341641042382, + 0.8817253942834213, + 0.6305889330105856, + 0.46212356025353074, + 0.8115050366614014, + 0.8839136178139597, + 0.3399465212132782, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YAZBAC", + "mae": 0.7512465936568605, + "rmse": 0.8475326005197957, + "spearman_correlation": 0.7696969696969697, + "spearman_p_value": 0.009221952722215994, + "predicted_energy_profile": [ + 2.0718461104593686, + 2.522247438820101, + 0.18016053134429294, + 1.351203985082197, + 1.7115250477707828, + 2.161926376131515, + 0.0, + 0.9008026567214646, + 1.8916855791150757, + 1.53136451642649 + ], + "reference_energy_profile": [ + 1.615610730019398, + 1.5789906594436616, + 0.7066559833474457, + 0.10968155763112009, + 1.0245755690848455, + 1.433291711495258, + 0.0, + 1.3925922301132232, + 0.8327180283376947, + 0.15274988661985844 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YAZHUC", + "mae": 0.20022929240048998, + "rmse": 0.28228118609401087, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 2.882568501508687, + 1.8916855791150757, + 2.2520066418036615, + 1.7115250477707828, + 1.8016053134429293, + 0.8107223910493182, + 0.8107223910493182, + 1.0809631880657575, + 0.0, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 2.769088163971901, + 2.0246271839132532, + 2.0840604804689065, + 1.7772066943580285, + 1.8480590493418276, + 0.3005767425056547, + 0.46622207248583436, + 1.0530209130374715, + 0.0, + 0.03736066399142146 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YEMNEJ", + "mae": 0.7120785883710161, + "rmse": 0.7943643746884955, + "spearman_correlation": 0.9544117035777014, + "spearman_p_value": 1.788267475290004e-05, + "predicted_energy_profile": [ + 2.0718461104593686, + -0.09008026567214647, + 1.4412842507543435, + 0.0, + 0.0, + 0.8107223910493182, + 0.5404815940328788, + 1.7115250477707828, + 3.873451423902298, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 2.9813595386222005, + 0.36591999931260943, + 2.8247315029148012, + 0.0, + 0.7440400504274294, + 1.3551761996932328, + 0.9981425427831709, + 2.5504395766183734, + 4.794810587191023, + 1.225717501132749 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YENLEI", + "mae": 0.3841950935785657, + "rmse": 0.5084345262606851, + "spearman_correlation": 0.42334475220649564, + "spearman_p_value": 0.2228181042830321, + "predicted_energy_profile": [ + 2.0268059776232956, + 0.0, + 0.09008026567214647, + 0.8557625238853914, + 0.045040132836073235, + 0.49544146119680554, + 0.18016053134429294, + -0.22520066418036616, + 0.045040132836073235, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 1.7221267803106457, + 0.0, + 0.9382949622813612, + 0.7820965177379549, + 0.5439607442822307, + 0.0745126479305327, + 0.12465878308285028, + 0.6501664414536208, + 0.05353206454310566, + 0.8012209582375363 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YESPIV", + "mae": 0.43194007627730285, + "rmse": 0.5143702783569377, + "spearman_correlation": 0.8773666603699838, + "spearman_p_value": 0.0008511884372885068, + "predicted_energy_profile": [ + 1.0809631880657575, + 1.2611237194100504, + 1.0809631880657575, + -0.045040132836073235, + 1.0809631880657575, + 0.3152809298525126, + 1.3061638522461239, + 0.0, + 0.1351203985082197, + 1.2160835865739772 + ], + "reference_energy_profile": [ + 1.6664116757456213, + 1.9464770205086097, + 1.6539822159102187, + 0.16713057970628142, + 1.6500496165826917, + 0.12917803484015167, + 1.9927005285862833, + 0.0, + 0.10672721546143293, + 2.0093736372655258 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YEYVED", + "mae": 0.5462993587618531, + "rmse": 0.6707235970194949, + "spearman_correlation": 0.87806510397951, + "spearman_p_value": 0.0008326922557953443, + "predicted_energy_profile": [ + 0.0, + -0.09008026567214647, + 1.171043453737904, + 0.0, + 0.8107223910493182, + 0.6305618597050252, + 0.18016053134429294, + -0.18016053134429294, + 0.6305618597050252, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.0036541162990033627, + 0.03972520213574171, + 2.044719902332872, + 0.0, + 1.577684766612947, + 1.5797967112157494, + 1.0715207615867257, + 0.006492044776678085, + 1.3630202016793191, + 1.1994299765210599 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YICPIJ", + "mae": 0.18146258410102917, + "rmse": 0.23026322793737816, + "spearman_correlation": 0.7645581702266392, + "spearman_p_value": 0.010005383358158832, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.0, + 0.0, + -0.09008026567214647, + 0.3603210626885859, + 0.5404815940328788, + 0.7206421253771718, + -0.09008026567214647, + 0.18016053134429294, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.32526607264298946, + 0.0, + 0.391554381349124, + 0.011900299810804427, + 0.5416042158612981, + 0.592265214305371, + 0.6584855196997523, + 0.32924262224696577, + 0.48200871679000556, + 0.2496711660642177 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YIHJAA", + "mae": 0.7244546142350756, + "rmse": 0.9100333302320563, + "spearman_correlation": 0.9523809523809524, + "spearman_p_value": 0.000260400024387251, + "predicted_energy_profile": [ + 0.8107223910493182, + 3.06272903285298, + -0.6305618597050252, + 0.09008026567214647, + 2.0718461104593686, + 2.9726487671808335, + 1.8016053134429293, + 0.0 + ], + "reference_energy_profile": [ + 0.4155881970655173, + 1.7033117052633315, + 0.05530395428650081, + 0.10348786483518779, + 1.4477040711790323, + 1.4292482526507229, + 0.627335888100788, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YILDOM", + "mae": 0.14573532131671635, + "rmse": 0.18793296072992874, + "spearman_correlation": 0.9601136296387952, + "spearman_p_value": 1.0552026892687633e-05, + "predicted_energy_profile": [ + 0.0, + 1.171043453737904, + 1.171043453737904, + 0.2702407970164394, + 0.4504013283607323, + 0.2702407970164394, + 0.18016053134429294, + 1.53136451642649, + 1.351203985082197, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.0, + 1.4276103969896212, + 1.2797998068854213, + 0.2447464835131541, + 0.6481385267106816, + 0.3011415801011026, + 0.2530733811436221, + 1.889167424174957, + 1.651207776274532, + 0.37741887010633945 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YINDII", + "mae": 0.4576211498764405, + "rmse": 0.5768651119751264, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 1.7115250477707828, + 0.9908829223936111, + 3.3780099627054923, + 2.882568501508687, + 1.4863243835904167, + 0.0, + 0.2702407970164394, + 3.7383310253940785, + 0.5404815940328788, + 3.873451423902298 + ], + "reference_energy_profile": [ + 2.112565422896296, + 1.7777245929464698, + 3.327175145968795, + 3.04405125672929, + 2.499007541569881, + 0.0, + 0.3946887798374519, + 4.559528358397074, + 0.9727396921953186, + 3.0880261147394776 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YITLES", + "mae": 0.23099715492081482, + "rmse": 0.26574706599454245, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 6.350658729886326, + 6.080417932869887, + 6.215538331378106, + 5.945297534361667, + 5.810177135853447, + 5.7200968701813, + 5.900257401525593, + 5.900257401525593, + 6.035377800033813, + 0.0 + ], + "reference_energy_profile": [ + 6.269978397409432, + 5.868268998223357, + 6.1442841093521565, + 5.639396381564438, + 5.455217801500112, + 5.4353122495813295, + 5.522961493465118, + 5.509525619563647, + 5.803162537747994, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YOPRAW", + "mae": 0.40983127546862175, + "rmse": 0.5070061797059202, + "spearman_correlation": 0.7890634420721481, + "spearman_p_value": 0.0066558374359382945, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.3603210626885859, + 0.3603210626885859, + 0.18016053134429294, + 0.5404815940328788, + 0.7206421253771718, + 0.5404815940328788, + 0.3603210626885859, + 0.9008026567214646, + 0.0 + ], + "reference_energy_profile": [ + 0.7116236137226224, + 0.6572658214718103, + 0.6715913680382073, + 0.5177002036944032, + 1.4079493656754494, + 0.7854631682857871, + 1.3370188451372087, + 1.1690991567447782, + 1.344614495523274, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YOPWOP", + "mae": 0.6318505358590192, + "rmse": 0.7024727714648932, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 1.6214447820986364, + 2.297046774639735, + 3.06272903285298, + 0.0, + 2.0718461104593686, + 2.342086907475808, + 3.0176889000169065, + 2.3871270403118814, + 2.4321671731479544, + 2.161926376131515 + ], + "reference_energy_profile": [ + 2.060763141606003, + 3.1721319840289652, + 3.3935853936709464, + 0.0, + 3.04689623916056, + 3.1520641789538786, + 3.384382364223711, + 3.255491119925864, + 3.307034425670281, + 2.9402196084847674 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YOSMOI", + "mae": 0.2221162396841601, + "rmse": 0.2519514391655157, + "spearman_correlation": 0.6357741377319103, + "spearman_p_value": 0.0481839293673557, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.0, + 0.2702407970164394, + 0.18016053134429294, + 0.09008026567214647, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.6264528961619362, + 0.0, + 0.4426838143263012, + 0.32348091865424067, + 0.36185427696909755, + 0.602801077067852, + 0.2522158968495205, + 0.4969747862778604, + 0.34479229245334864, + 0.4814314858522266 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YOWVOV", + "mae": 0.3140844130652483, + "rmse": 0.3690804879050223, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 5.269695541820568, + 3.4230500955415657, + 5.044494877640202, + 0.3603210626885859, + 1.8916855791150757, + 4.278812619426957, + 5.359775807492714, + 0.0, + 5.0895350104762755, + 4.45897315077125 + ], + "reference_energy_profile": [ + 5.9247505579842255, + 3.5276175047038123, + 5.283775060088374, + 0.6884628508705646, + 2.129363121581264, + 4.779008119017817, + 5.82719474111218, + 0.0, + 5.240600849501789, + 4.916415070765652 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YOWYAK", + "mae": 0.3776672036135164, + "rmse": 0.4641821968660732, + "spearman_correlation": 0.9483326481409007, + "spearman_p_value": 2.9285883237761156e-05, + "predicted_energy_profile": [ + 2.2520066418036615, + 2.161926376131515, + 0.18016053134429294, + 0.2702407970164394, + 0.9008026567214646, + 1.7115250477707828, + 0.2702407970164394, + 0.09008026567214647, + 0.0, + 1.9817658447872222 + ], + "reference_energy_profile": [ + 1.6080233372049406, + 1.4806113500380889, + 0.3584005815209821, + 0.9296637250808999, + 1.0691091251792386, + 1.1212956770323217, + 0.17392127949278802, + 0.20947681774850935, + 0.0, + 1.3423070263816044 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YOXDEU", + "mae": 0.21326319905840738, + "rmse": 0.3284943107149905, + "spearman_correlation": 0.5670837129867669, + "spearman_p_value": 0.08734901136026955, + "predicted_energy_profile": [ + 0.8107223910493182, + -0.3603210626885859, + 0.2702407970164394, + 0.0, + 0.3152809298525126, + 0.22520066418036616, + 0.3603210626885859, + 0.3603210626885859, + 0.4504013283607323, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 1.5599164561135694, + 0.29279408522415906, + 0.34989428718108684, + 0.0, + 0.3942761899670586, + 0.08863315300550312, + 0.47268831729888916, + 0.3442113003693521, + 0.28995866922196, + 0.41642763710115105 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YUKKUK", + "mae": 1.0228263625081275, + "rmse": 1.1928633732699885, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 6.035377800033813, + 6.305618597050253, + 0.9908829223936111, + 0.2702407970164394, + 5.224655408984495, + 7.746902847804596, + 6.215538331378106, + 6.12545806570596, + 0.0, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 4.570274777011946, + 4.577862972160801, + 1.045490060118027, + 1.0434987152693793, + 4.0712437856709585, + 5.894883592030965, + 5.025322847184725, + 4.73490127758123, + 0.0, + 1.1618183638202026 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YUKNAT", + "mae": 0.12750590784171173, + "rmse": 0.19310775628556623, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 0.0, + 2.116886243295442, + 1.756565180606856, + 0.3152809298525126, + 0.8107223910493182, + 0.18016053134429294, + 0.3603210626885859, + 0.6756019925410985, + 0.22520066418036616, + 0.765682258213245 + ], + "reference_energy_profile": [ + 0.0, + 2.1168376622954383, + 1.8791199325351045, + 0.68311852728948, + 1.2484285186510533, + 0.27441540267318487, + 0.35775158926844597, + 0.7456123637966812, + 0.15740252379328012, + 0.6534030941547826 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YULXIM", + "mae": 0.3565427937706699, + "rmse": 0.38829241326487673, + "spearman_correlation": 0.9300954818304988, + "spearman_p_value": 9.596084056886826e-05, + "predicted_energy_profile": [ + 0.9908829223936111, + 0.18016053134429294, + 0.7206421253771718, + 0.2702407970164394, + 0.3603210626885859, + 0.4504013283607323, + 0.5404815940328788, + 0.0, + 0.2702407970164394, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 1.5534875981975347, + 0.6341819886583835, + 1.0928505231859162, + 0.594133565435186, + 0.6869239648804069, + 0.773033641744405, + 1.0693181128008291, + 0.0, + 0.4988960289629176, + 0.5360539377434179 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YULZOU", + "mae": 0.9817668532642809, + "rmse": 1.10234701336152, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 0.09008026567214647, + 1.53136451642649, + 1.8916855791150757, + 0.0, + 4.59409354927947, + 1.6214447820986364, + 2.7924882358365406, + 2.522247438820101, + 3.1528092985251264, + 3.873451423902298 + ], + "reference_energy_profile": [ + 0.3072995545808226, + 3.109415346174501, + 3.2165936632081866, + 0.0, + 5.453655803576112, + 2.889376580249518, + 3.630728733842261, + 3.5644410954555497, + 4.26662062574178, + 5.449202219489962 + ], + "failed": false + }, + { + "molecule_name": "omegacsd_YUYJEH", + "mae": 0.2336651206597386, + "rmse": 0.2731309528497567, + "spearman_correlation": 0.9483326481409007, + "spearman_p_value": 2.9285883237761156e-05, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.4053611955246591, + 0.8557625238853914, + 1.3061638522461239, + 1.1260033209018308, + 0.0, + 0.2702407970164394, + 1.0359230552296843, + 1.0809631880657575, + 1.0809631880657575 + ], + "reference_energy_profile": [ + 0.04421543260104954, + 0.05317807069513947, + 0.3583262317115441, + 1.2171928834868595, + 0.889143894193694, + 0.0, + 0.03449990239460021, + 0.8587115646805614, + 0.9053010721690953, + 0.9145621907664463 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1b6l", + "mae": 0.37923955699900835, + "rmse": 0.4854645854276363, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 0.09008026567214647, + 5.765137003017374, + 1.8016053134429293, + 1.8916855791150757, + 3.7833711582301515, + 3.6032106268858586, + 3.242889564197273, + 2.702407970164394, + 4.413933017935177, + 0.0 + ], + "reference_energy_profile": [ + 0.2515036354307085, + 5.11662337789312, + 1.0583486491814256, + 1.7247991818003356, + 3.0548536491114646, + 3.123186034616083, + 3.1943161028902978, + 1.9527163105085492, + 4.479441309114918, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1bhx", + "mae": 0.9329165679383049, + "rmse": 1.212217304577307, + "spearman_correlation": 0.9179373709568976, + "spearman_p_value": 0.00017953021778898448, + "predicted_energy_profile": [ + 2.342086907475808, + 5.314735674656641, + 1.171043453737904, + 0.0, + 5.314735674656641, + 8.287384441837474, + 1.2611237194100504, + 6.305618597050253, + 4.864334346295909, + 7.65682258213245 + ], + "reference_energy_profile": [ + 3.6457052084151655, + 3.339762708172202, + 1.1765063949860632, + 0.0, + 4.057291833916679, + 6.377980595454574, + 1.2251996046397835, + 5.706205775728449, + 5.2815945169422776, + 9.482489258982241 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1bto", + "mae": 0.1781452886110908, + "rmse": 0.21304925631156568, + "spearman_correlation": 0.884162778312701, + "spearman_p_value": 0.0006834186840270309, + "predicted_energy_profile": [ + 0.0, + 0.49544146119680554, + 0.22520066418036616, + 1.8916855791150757, + 0.5404815940328788, + 0.5404815940328788, + 0.1351203985082197, + 0.045040132836073235, + 0.0, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.0, + 0.7268684795708396, + 0.35241886507719755, + 1.5495093940990046, + 0.5002567901392467, + 0.5985602418659255, + 0.49342204607091844, + 0.2954227606533095, + 0.21136628836393356, + 0.6126787947141565 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1c1u", + "mae": 0.10156747474193675, + "rmse": 0.14777091502941714, + "spearman_correlation": 0.9118583155200968, + "spearman_p_value": 0.00023714363700506547, + "predicted_energy_profile": [ + 0.3603210626885859, + -0.09008026567214647, + 0.18016053134429294, + 0.3152809298525126, + 0.045040132836073235, + 0.0, + 0.09008026567214647, + 0.8107223910493182, + 0.045040132836073235, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.6900250720791519, + 0.08009766496252269, + 0.08278433606028557, + 0.355662873131223, + 0.07891290565021336, + 0.0, + 0.1351583682699129, + 1.0658973284298554, + 0.05421363573987037, + 0.23550544388126582 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1d09", + "mae": 0.6547503258098044, + "rmse": 0.8692131418032997, + "spearman_correlation": 0.8632258720256917, + "spearman_p_value": 0.001293814760510458, + "predicted_energy_profile": [ + 0.0, + 5.1345751433123485, + 5.584976471673081, + 6.575859394066692, + 5.584976471673081, + 4.233772486590884, + 2.161926376131515, + 6.485779128394546, + 0.2702407970164394, + 6.395698862722399 + ], + "reference_energy_profile": [ + 0.0, + 4.153296181000769, + 5.6983085898682475, + 5.350964850746095, + 4.168632926070131, + 4.370702987187542, + 2.049809695687145, + 5.2123087792424485, + 0.3720461302436888, + 5.208367637475021 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1d3g", + "mae": 0.4823794124514421, + "rmse": 0.5304551551659432, + "spearman_correlation": 0.9179373709568976, + "spearman_p_value": 0.00017953021778898448, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.4504013283607323, + 0.1351203985082197, + 0.585521726868952, + 0.4504013283607323, + 0.7206421253771718, + 0.765682258213245, + 0.0, + 0.8107223910493182, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 1.1148243381176144, + 1.1132373415166512, + 0.3023633905686438, + 1.215571612934582, + 1.0627764238743111, + 1.0779359652660787, + 1.2784483169671148, + 0.0, + 1.4713714198442176, + 0.9615193960489705 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1d3h", + "mae": 0.09313260878240932, + "rmse": 0.13644845984647647, + "spearman_correlation": 0.6055300708194983, + "spearman_p_value": 0.06356596744736952, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.22520066418036616, + 0.3603210626885859, + 0.2702407970164394, + 0.3603210626885859, + 0.3152809298525126, + 0.1351203985082197, + 0.0, + 0.49544146119680554, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.1922192448982969, + 0.1915245510172099, + 0.008019608678296208, + 0.3251948840916157, + 0.42930298240389675, + 0.31907988840248436, + 0.19551861810032278, + 0.0, + 0.587981759919785, + 0.501934414729476 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1d4i", + "mae": 0.3023038433496829, + "rmse": 0.45541616987363054, + "spearman_correlation": 0.9856107606091623, + "spearman_p_value": 0.00030908566784966984, + "predicted_energy_profile": [ + 0.0, + 2.2520066418036615, + 11.260033209018308, + 1.7115250477707828, + 3.4230500955415657, + 0.0 + ], + "reference_energy_profile": [ + 0.0, + 2.8053901623934507, + 11.404483353020623, + 0.7629927033558488, + 3.381686775945127, + 0.12609373149462044 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1d4l", + "mae": 0.6495783406290563, + "rmse": 0.8161743434104702, + "spearman_correlation": 0.5045616012544536, + "spearman_p_value": 0.13694196641606443, + "predicted_energy_profile": [ + 1.7115250477707828, + 1.8916855791150757, + 0.18016053134429294, + 1.2611237194100504, + 2.0718461104593686, + 2.7924882358365406, + 1.7115250477707828, + -0.3603210626885859, + 0.0, + 2.4321671731479544 + ], + "reference_energy_profile": [ + 0.7641266437713057, + 0.5659376024268568, + 0.42171013308689, + 1.7125071273185313, + 1.9824605472385883, + 1.3854653446469456, + 2.1828122911974788, + 0.817162042716518, + 0.0, + 2.047641960438341 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1d8d", + "mae": 0.6638598962733303, + "rmse": 0.835876199427183, + "spearman_correlation": 0.8303030303030302, + "spearman_p_value": 0.002940227023279509, + "predicted_energy_profile": [ + 3.693290892558005, + 8.827866035870354, + 4.413933017935177, + 2.342086907475808, + 3.513130361213712, + 3.3329698298694193, + 0.0, + 4.143692220918737, + 2.7924882358365406, + 2.4321671731479544 + ], + "reference_energy_profile": [ + 2.248768874327652, + 10.174721761024557, + 5.329708550358191, + 1.2308217397658154, + 2.683165622758679, + 3.0104301212122664, + 0.0, + 4.22219988447614, + 3.2286252793855965, + 2.5851985381450504 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1dfo", + "mae": 0.8605902631320609, + "rmse": 1.0056905745186775, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 6.64689742203186e-64, + "predicted_energy_profile": [ + 0.0, + 8.64770550452606, + 4.864334346295909, + 2.522247438820101, + 7.296501519443864, + 4.413933017935177, + 6.12545806570596, + 3.7833711582301515, + 6.395698862722399, + 3.513130361213712 + ], + "reference_energy_profile": [ + 0.0, + 7.447557547013275, + 4.809019921696745, + 1.4805896682664752, + 6.974647832568735, + 2.940499256714247, + 5.264173581264913, + 2.689133129315451, + 5.340647002332844, + 2.01020970440004 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1e2m", + "mae": 0.04363699752232193, + "rmse": 0.058199660349214394, + "spearman_correlation": 0.9419356657192195, + "spearman_p_value": 4.634781174791311e-05, + "predicted_energy_profile": [ + 0.0, + 0.045040132836073235, + 0.9458427895575379, + 0.9008026567214646, + 0.9458427895575379, + 0.9908829223936111, + 1.2160835865739772, + 1.0359230552296843, + 0.9008026567214646, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.0, + 0.1667307507013902, + 0.9585936501971446, + 0.9211773128481582, + 0.8495208632666618, + 0.9762532231980003, + 1.2291919226408936, + 1.1056454866193235, + 0.8642920974525623, + 1.0421438107732683 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1eby", + "mae": 1.4280811717448343, + "rmse": 1.7029662259567415, + "spearman_correlation": 1.0, + "spearman_p_value": 0.0, + "predicted_energy_profile": [ + 11.620354271706894, + 0.0, + 26.21335731059462, + 5.584976471673081, + 15.403725429937046, + 3.693290892558005, + 10.269150286624697, + 8.737785770198208, + 11.800514803051186 + ], + "reference_energy_profile": [ + 10.658578259404749, + 0.0, + 24.43770584813319, + 6.076132280984893, + 12.171918860636652, + 1.8341726413927972, + 7.935048558283597, + 7.552582984091714, + 10.786596876336262 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1ec0", + "mae": 1.220133298819257, + "rmse": 1.491304084400399, + "spearman_correlation": 0.9761904761904763, + "spearman_p_value": 3.314396026200098e-05, + "predicted_energy_profile": [ + 3.3329698298694193, + 13.331879319477677, + 8.017143644821035, + 6.846100191083131, + 11.890595068723334, + 14.863243835904166, + 23.691109871774522, + 0.0 + ], + "reference_energy_profile": [ + 2.3796886645723134, + 10.626599249895662, + 7.009731892962009, + 4.893476535566151, + 11.806713250698522, + 13.171956134261563, + 25.058410100406036, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1exa", + "mae": 0.3812812643046733, + "rmse": 0.4800406340680697, + "spearman_correlation": 0.8145934285312865, + "spearman_p_value": 0.004106131521831071, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.9908829223936111, + 0.0, + 0.3603210626885859, + 0.7206421253771718, + 2.702407970164394, + 0.6305618597050252, + 0.5404815940328788, + 3.242889564197273, + 1.8916855791150757 + ], + "reference_energy_profile": [ + 0.828997119795531, + 1.1645982334157452, + 0.0, + 0.8342077439883724, + 0.46649169514421374, + 3.6772709019714966, + 0.8696713866665959, + 0.8406531687360257, + 3.7363686152966693, + 2.686767720617354 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1ezf", + "mae": 0.6340709305291142, + "rmse": 0.7836220457202943, + "spearman_correlation": 0.9333333333333332, + "spearman_p_value": 0.00023589981215941651, + "predicted_energy_profile": [ + 2.7924882358365406, + 4.053611955246591, + 0.2702407970164394, + 2.9726487671808335, + 3.6032106268858586, + 0.5404815940328788, + 0.0, + -0.7206421253771718, + 5.314735674656641 + ], + "reference_energy_profile": [ + 1.9021226668264717, + 4.30696730222553, + 0.5792573883663863, + 3.430066419299692, + 5.052405398571864, + 0.9832851814571768, + 0.0, + 0.5887682375032455, + 5.909810167970136 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1f06", + "mae": 0.27972553394512445, + "rmse": 0.34638652807734466, + "spearman_correlation": 0.9422535927041001, + "spearman_p_value": 4.535869822711169e-05, + "predicted_energy_profile": [ + 1.4863243835904167, + 0.4053611955246591, + 0.4053611955246591, + 0.0, + 2.0718461104593686, + 4.639133682115543, + 0.5404815940328788, + 0.18016053134429294, + 1.4412842507543435, + 1.1260033209018308 + ], + "reference_energy_profile": [ + 1.4312364592333324, + 0.7652111558709294, + 0.5513763217604719, + 0.0, + 2.5736533597228117, + 4.758241742209066, + 0.7567870940547436, + 0.4635319161461666, + 1.0069200121797621, + 1.807349216658622 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1f8b", + "mae": 0.6808568496734704, + "rmse": 0.9716248009002908, + "spearman_correlation": 0.9636363636363635, + "spearman_p_value": 7.3209748095299185e-06, + "predicted_energy_profile": [ + 2.6123277044922477, + 3.693290892558005, + 0.045040132836073235, + 0.0, + 3.873451423902298, + 3.6032106268858586, + 2.7924882358365406, + 1.9817658447872222, + 2.2069665089675885, + 2.297046774639735 + ], + "reference_energy_profile": [ + 3.6217194674536586, + 5.654220662778243, + 0.0727038155309856, + 0.0, + 4.587196862674318, + 5.228064234252088, + 3.9546649144031107, + 2.000741816358641, + 2.1895681789610535, + 2.570480029215105 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1fm9", + "mae": 0.8019812339703783, + "rmse": 1.018025976955459, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 0.0, + 3.693290892558005, + 4.053611955246591, + 9.18818709855894, + 7.296501519443864, + 7.836983113476743, + 5.765137003017374, + 3.9635316895744443, + 3.7833711582301515, + 4.413933017935177 + ], + "reference_energy_profile": [ + 0.0, + 2.9881556616164744, + 4.580755572067574, + 9.403811432421207, + 6.58392256940715, + 9.44061140040867, + 7.6669859741814435, + 5.504005163209513, + 3.1103119431063533, + 4.273612756747752 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1g2k", + "mae": 0.9888275886633981, + "rmse": 1.3241609750042265, + "spearman_correlation": 0.9166666666666666, + "spearman_p_value": 0.0005066190663052083, + "predicted_energy_profile": [ + 4.053611955246591, + 2.0718461104593686, + 5.584976471673081, + 6.846100191083131, + 4.684173814951616, + 7.65682258213245, + 7.296501519443864, + 0.0, + 6.305618597050253 + ], + "reference_energy_profile": [ + 3.722635766956955, + 1.6360919189173728, + 4.957840730668977, + 7.533810772700235, + 5.824882688932121, + 10.51296912273392, + 6.653161145979539, + 0.0, + 4.12794278957881 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1g4s", + "mae": 0.30815957154974105, + "rmse": 0.42433761378011364, + "spearman_correlation": 0.9151515151515152, + "spearman_p_value": 0.00020447240614883226, + "predicted_energy_profile": [ + 3.4230500955415657, + 3.6032106268858586, + 3.513130361213712, + 4.59409354927947, + 0.9908829223936111, + 1.8916855791150757, + 4.413933017935177, + 3.693290892558005, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 4.127540736692026, + 4.060323226964101, + 3.548137422185391, + 4.6508052558638155, + 0.7097573869396001, + 2.8264162209816277, + 4.6341169162187725, + 3.9693010770715773, + 0.06393708474934101, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1g6c", + "mae": 0.36821313935951994, + "rmse": 0.5478015004249132, + "spearman_correlation": 0.7963562622208846, + "spearman_p_value": 0.005836997302932197, + "predicted_energy_profile": [ + 1.9817658447872222, + 1.7115250477707828, + 0.0, + 2.161926376131515, + 2.4321671731479544, + 2.2520066418036615, + 1.8916855791150757, + 2.2520066418036615, + 10.989792412001869, + 2.6123277044922477 + ], + "reference_energy_profile": [ + 2.6723525596316904, + 1.639291679370217, + 0.0, + 2.0965595460729674, + 2.2408095974242315, + 1.9067086438881233, + 1.9433046147460118, + 2.021108088782057, + 9.631459475611337, + 3.288766086101532 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1gj6", + "mae": 0.08892224122469955, + "rmse": 0.10418382156565659, + "spearman_correlation": 0.17878330548357893, + "spearman_p_value": 0.6718559746791358, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 0.2702407970164394, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.18166951416060328, + 0.021726130158640444, + 0.0, + 0.17045572225470096, + 0.14384813711512834, + 0.048372433171607554, + 0.09355527022853494, + 0.1922332578105852 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1gja", + "mae": 0.028010121192984804, + "rmse": 0.03885623342519069, + "spearman_correlation": 0.9848069807617047, + "spearman_p_value": 2.2888344854823721e-07, + "predicted_energy_profile": [ + 0.5404815940328788, + 1.171043453737904, + 0.4053611955246591, + 0.22520066418036616, + 0.18016053134429294, + 0.0, + 0.1351203985082197, + 0.6305618597050252, + 0.3152809298525126, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.5788793516112491, + 1.2088530247565359, + 0.39990491222124547, + 0.23933522461447865, + 0.17835927940905094, + 0.0, + 0.11642033432144672, + 0.6479304251261055, + 0.22490886156447232, + 0.07905930874403566 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1gs5", + "mae": 0.20151611596836902, + "rmse": 0.25670040593245425, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 4.368892885099104, + 2.9726487671808335, + 0.7206421253771718, + 0.6756019925410985, + 4.278812619426957, + 2.161926376131515, + 1.1260033209018308, + 3.287929697033346, + 3.242889564197273, + 0.0 + ], + "reference_energy_profile": [ + 4.265119629970286, + 2.813928179326467, + 0.6254254285013303, + 0.548717572237365, + 4.4121897695586085, + 1.9718747917795554, + 1.3346479243482463, + 2.819410764728673, + 2.7129156349110417, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1gse", + "mae": 0.6088162527879465, + "rmse": 0.7034514707414512, + "spearman_correlation": 0.4085441803237998, + "spearman_p_value": 0.24112956358950693, + "predicted_energy_profile": [ + 0.0, + 4.143692220918737, + 2.0718461104593686, + 2.0718461104593686, + 1.8916855791150757, + 1.8016053134429293, + 2.161926376131515, + 1.8916855791150757, + 1.9817658447872222, + 1.351203985082197 + ], + "reference_energy_profile": [ + 0.0, + 4.398568787844852, + 2.7218735954957083, + 2.4339840937172994, + 3.084619529545307, + 2.726112078758888, + 2.4472546734614298, + 2.738780369865708, + 2.6709882240975276, + 2.2332382946042344 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1gz8", + "mae": 0.3409044155215622, + "rmse": 0.3818917997570357, + "spearman_correlation": 0.8109906863144085, + "spearman_p_value": 0.0044141850671481275, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.4504013283607323, + 0.3152809298525126, + 0.045040132836073235, + 0.5404815940328788, + 0.22520066418036616, + 0.045040132836073235, + 0.0, + 0.49544146119680554, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.7908826581551693, + 0.7527859216788784, + 0.5688611565856263, + 0.6158368170727044, + 0.8877968578017317, + 0.348820140294265, + 0.38611763989320025, + 0.0, + 1.0067014004453085, + 0.6635692677809857 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1h1p", + "mae": 0.6045669585704021, + "rmse": 0.6583273680817057, + "spearman_correlation": 0.7378603713872524, + "spearman_p_value": 0.014843563826734988, + "predicted_energy_profile": [ + -0.1351203985082197, + 0.22520066418036616, + 0.765682258213245, + 0.8557625238853914, + 0.1351203985082197, + 0.0, + 0.0, + 0.0, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.7519120236975141, + 1.0086789965280332, + 1.2697171690524556, + 1.5722985803731717, + 0.7084297424298711, + 0.3111825882224366, + 0.7437061488744803, + 0.6576975423377007, + 0.0, + 1.048852771811653 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1h1s", + "mae": 0.5901051427452814, + "rmse": 0.7707782769001976, + "spearman_correlation": 0.06097674333191042, + "spearman_p_value": 0.8671082217678165, + "predicted_energy_profile": [ + -0.5404815940328788, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647, + 0.0, + 0.0, + -0.3603210626885859, + 0.7206421253771718, + 0.4504013283607323, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.9698024458484724, + 0.34523119078949094, + 0.712091236258857, + 0.41762809455394745, + 0.0, + 0.7341266840230674, + 1.136511184158735, + 1.2439400387229398, + 0.7246830592630431, + 0.8781612132443115 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1h2k", + "mae": 0.038484389419991626, + "rmse": 0.045025461732017734, + "spearman_correlation": 0.8273023616772436, + "spearman_p_value": 0.0031416837170072888, + "predicted_energy_profile": [ + 0.06756019925410985, + 0.0, + 0.06756019925410985, + 0.1576404649262563, + 0.022520066418036618, + 0.11260033209018308, + 0.06756019925410985, + 0.022520066418036618, + 0.20268059776232955, + 0.11260033209018308 + ], + "reference_energy_profile": [ + 0.027542256109882146, + 0.0, + 0.13378503057174385, + 0.1697774428757839, + 0.011674058274365962, + 0.18427081714617088, + 0.03520215390017256, + 0.0839218344190158, + 0.1576715501723811, + 0.15777911973418668 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1h6h", + "mae": 0.9180933361424696, + "rmse": 1.2788228683949139, + "spearman_correlation": 0.7818181818181817, + "spearman_p_value": 0.0075470077810678785, + "predicted_energy_profile": [ + 5.765137003017374, + 6.305618597050253, + 2.342086907475808, + 0.18016053134429294, + 0.0, + 6.12545806570596, + 1.2611237194100504, + 10.809631880657577, + 3.06272903285298, + 3.7833711582301515 + ], + "reference_energy_profile": [ + 6.9000819232314825, + 5.4407672707457095, + 1.1530004343949258, + 1.519075805786997, + 0.0, + 6.022026329301298, + 1.4718644064851105, + 11.417160337092355, + 2.561780724208802, + 0.5528849794063717 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1hwk", + "mae": 0.572982073546777, + "rmse": 0.6756846771937051, + "spearman_correlation": 1.0, + "spearman_p_value": 0.0, + "predicted_energy_profile": [ + 7.927063379148889, + 3.513130361213712, + 0.0, + 3.1528092985251264, + 1.351203985082197, + 2.0718461104593686, + 5.584976471673081, + 4.59409354927947, + 1.8916855791150757 + ], + "reference_energy_profile": [ + 8.298666208982468, + 4.094943654257804, + 0.0, + 3.764806725550443, + 2.406897506210953, + 3.197558270767331, + 4.856328656198457, + 4.491140647325665, + 2.4701042922679335 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1hyo", + "mae": 0.09568816263030479, + "rmse": 0.12465663309863911, + "spearman_correlation": 0.5292934112111307, + "spearman_p_value": 0.1156519044242273, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.49544146119680554, + 0.5404815940328788, + 0.6305618597050252, + 0.4053611955246591, + 0.1351203985082197, + 0.045040132836073235, + 0.5404815940328788, + 0.0, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.39631889516022056, + 0.7127038758480921, + 0.666424777242355, + 0.6156772031681612, + 0.63627456035465, + 0.18085712613537908, + 0.10539232718292624, + 0.42994567018467933, + 0.0, + 0.6234713973244652 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1ik4", + "mae": 0.2708078244546549, + "rmse": 0.3949400103122557, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 3.107769165689053, + 3.3780099627054923, + 1.7115250477707828, + 0.2702407970164394, + 0.0, + 2.342086907475808, + 0.5404815940328788, + 1.936725711951149, + 2.161926376131515, + 2.297046774639735 + ], + "reference_energy_profile": [ + 2.13620454876218, + 2.724232506705448, + 1.5184785599121824, + 0.14270146586932242, + 0.0, + 2.0863080652197823, + 0.47042200656142086, + 2.0553985950537026, + 2.000071380287409, + 2.141262730699964 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1is0", + "mae": 0.3232360259621879, + "rmse": 0.4122680912697047, + "spearman_correlation": 0.9544117035777014, + "spearman_p_value": 1.788267475290004e-05, + "predicted_energy_profile": [ + 0.3603210626885859, + 1.4412842507543435, + 0.3603210626885859, + 0.6305618597050252, + 0.0, + 0.4504013283607323, + 2.161926376131515, + 1.0809631880657575, + 0.2702407970164394, + 1.7115250477707828 + ], + "reference_energy_profile": [ + 0.47839542070869356, + 2.2292777171824127, + 0.0965277599170804, + 0.6155486955540255, + 0.0, + 0.7528229234740138, + 2.81380875245668, + 1.5232603038894013, + 0.4071355308406055, + 2.225515194935724 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1iy7", + "mae": 0.4481818953314917, + "rmse": 0.6013374362903059, + "spearman_correlation": 0.9361745372672995, + "spearman_p_value": 6.71887325840291e-05, + "predicted_energy_profile": [ + 0.3152809298525126, + 0.22520066418036616, + 0.0, + 0.09008026567214647, + 0.2702407970164394, + 0.7206421253771718, + 1.4412842507543435, + 0.3152809298525126, + 1.0359230552296843, + 0.765682258213245 + ], + "reference_energy_profile": [ + 0.4340104857692495, + 0.44874712405726314, + 0.0, + 0.32753862137906253, + 0.47174389485735446, + 1.4305727505125105, + 2.8340910400729626, + 0.6595539337722585, + 1.893848234321922, + 1.1613281447207555 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1j3f", + "mae": 0.12663634400451182, + "rmse": 0.1596338301666742, + "spearman_correlation": 0.8085143730944859, + "spearman_p_value": 0.004635280964462703, + "predicted_energy_profile": [ + 0.0, + 0.3152809298525126, + 0.3603210626885859, + 0.3152809298525126, + 0.9908829223936111, + 0.765682258213245, + 0.9008026567214646, + 0.9458427895575379, + 0.4053611955246591, + 0.6756019925410985 + ], + "reference_energy_profile": [ + 0.0, + 0.22196352272294462, + 0.28289810253772885, + 0.3066301494836807, + 0.8433177940314636, + 0.9258389758178964, + 0.699428868945688, + 0.707232108572498, + 0.7120881403097883, + 0.643062959657982 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1jsl", + "mae": 0.34366204770108966, + "rmse": 0.5157865236183495, + "spearman_correlation": 0.8267515394048879, + "spearman_p_value": 0.0031797140860104173, + "predicted_energy_profile": [ + 0.06756019925410985, + 0.045040132836073235, + 0.0, + 1.824125379860966, + 2.1394063097134786, + 1.9142056455331125, + 0.3152809298525126, + 0.045040132836073235, + 1.936725711951149, + 2.0042859112052587 + ], + "reference_energy_profile": [ + 0.021846405346877873, + 0.032964039011858404, + 0.0, + 3.073627653880976, + 2.698431438591797, + 2.4318284254986793, + 0.29773138550808653, + 0.024217016936745495, + 2.41866316186497, + 2.5366562074632384 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1k2t", + "mae": 0.2439491494594732, + "rmse": 0.3163920100725366, + "spearman_correlation": 0.9224810301416777, + "spearman_p_value": 0.00014375629448303823, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.0, + 0.1351203985082197, + 0.4053611955246591, + 0.1351203985082197, + 0.0, + 0.0, + 0.045040132836073235, + 0.045040132836073235, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.12936640437692404, + 0.12144477001857013, + 0.6498296454083174, + 0.9755701032700017, + 0.27517930942121893, + 0.045386399840936065, + 0.0, + 0.16975639935117215, + 0.47498547134455293, + 0.5888559139566496 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1k2u", + "mae": 0.08907175632820026, + "rmse": 0.10432100164032418, + "spearman_correlation": 0.7622092916488802, + "spearman_p_value": 0.010378624499792637, + "predicted_energy_profile": [ + 0.0, + 0.045040132836073235, + -0.045040132836073235, + -0.045040132836073235, + 0.22520066418036616, + 0.18016053134429294, + 0.1351203985082197, + 0.2702407970164394, + 0.045040132836073235, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 0.0, + 0.2418131340527907, + 0.059009764227084816, + 0.05335609149187803, + 0.1674380706390366, + 0.11004735308233649, + 0.27160703600384295, + 0.32162388984579593, + 0.18105782486964017, + 0.2755456833401695 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1koj", + "mae": 0.7358771884857647, + "rmse": 0.9079654317559667, + "spearman_correlation": 0.9848069807617047, + "spearman_p_value": 2.2888344854823721e-07, + "predicted_energy_profile": [ + 0.3603210626885859, + 9.45842789557538, + 0.0, + 6.12545806570596, + 2.7924882358365406, + 9.45842789557538, + 5.314735674656641, + 2.2520066418036615, + 5.85521726868952, + 7.38658178511601 + ], + "reference_energy_profile": [ + 1.737646035850048, + 10.62632727343589, + 0.0, + 7.1892614585813135, + 3.1830937416525558, + 9.835842320229858, + 5.6350652545224875, + 2.300202555838041, + 7.297775433748029, + 8.5572223366471 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1kz8", + "mae": 0.6652103004276723, + "rmse": 0.9117822808860806, + "spearman_correlation": 0.8267515394048879, + "spearman_p_value": 0.0031797140860104173, + "predicted_energy_profile": [ + 1.351203985082197, + 5.224655408984495, + 0.2702407970164394, + -0.18016053134429294, + 1.0809631880657575, + 1.6214447820986364, + 1.2611237194100504, + 0.0, + 3.7833711582301515, + 0.0 + ], + "reference_energy_profile": [ + 0.4132048406172544, + 4.107990467688069, + 0.5132908083032817, + 0.22578581236302853, + 0.6743726786226034, + 0.5326372059062123, + 1.508539910428226, + 0.0, + 1.6513850351329893, + 0.07364216377027333 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1l7g", + "mae": 0.5515305309969536, + "rmse": 0.6680439575620983, + "spearman_correlation": 0.9361745372672995, + "spearman_p_value": 6.71887325840291e-05, + "predicted_energy_profile": [ + 0.0, + 2.6123277044922477, + 3.513130361213712, + 0.9908829223936111, + 0.9008026567214646, + 4.32385275226303, + 4.32385275226303, + 2.116886243295442, + 4.053611955246591, + 3.1978494313611994 + ], + "reference_energy_profile": [ + 0.0, + 3.410931269172579, + 4.126837975811213, + 2.035966462804936, + 1.7070601104060188, + 4.335381913580932, + 4.374406039365567, + 1.124104471760802, + 3.484507911489345, + 2.5701645584776998 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1m2x", + "mae": 0.1772492574455994, + "rmse": 0.22368568167824746, + "spearman_correlation": 0.960490759014502, + "spearman_p_value": 1.016323588299959e-05, + "predicted_energy_profile": [ + 3.4230500955415657, + 1.171043453737904, + 0.0, + 0.3152809298525126, + 1.351203985082197, + 1.3061638522461239, + 0.765682258213245, + 0.3152809298525126, + 0.4053611955246591, + 5.1345751433123485 + ], + "reference_energy_profile": [ + 3.6095896780025214, + 1.6293737987289205, + 0.0, + 0.37132073868997395, + 1.0889470856636763, + 0.9602073491550982, + 0.9350351493339986, + 0.40638971130829304, + 0.4506141630699858, + 4.976920347777195 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1m5b", + "mae": 0.06904458151680966, + "rmse": 0.08493173913134709, + "spearman_correlation": 0.9141792475183746, + "spearman_p_value": 0.0002137492562433647, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.18016053134429294, + 0.22520066418036616, + 0.3152809298525126, + 0.22520066418036616, + 0.0, + 0.49544146119680554, + 0.18016053134429294, + 0.49544146119680554, + 0.0 + ], + "reference_energy_profile": [ + 0.15735068439971656, + 0.03315498575102538, + 0.2752885418012738, + 0.1725723498966545, + 0.13064642634708434, + 0.01685530855320394, + 0.45992776716593653, + 0.1468644387787208, + 0.552975827595219, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1m5d", + "mae": 0.3811406008721771, + "rmse": 0.530892559515435, + "spearman_correlation": 0.7348988088720495, + "spearman_p_value": 0.015464930352902076, + "predicted_energy_profile": [ + 0.0, + 2.702407970164394, + 2.702407970164394, + -0.18016053134429294, + 2.522247438820101, + 0.0, + 0.18016053134429294, + 0.0, + 0.0, + 2.702407970164394 + ], + "reference_energy_profile": [ + 0.005042722215875983, + 3.5510963113047183, + 3.5059984787367284, + 0.17540025990456343, + 3.368198559153825, + 0.0, + 0.07831763266585767, + 0.0012311183381825686, + 0.07894588587805629, + 3.4729605924803764 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1m5f", + "mae": 0.237378867866608, + "rmse": 0.25807226660924304, + "spearman_correlation": 0.9141792475183746, + "spearman_p_value": 0.0002137492562433647, + "predicted_energy_profile": [ + 0.9908829223936111, + 0.49544146119680554, + 0.9458427895575379, + 0.9008026567214646, + 0.6305618597050252, + 0.9458427895575379, + 0.7206421253771718, + 0.765682258213245, + 0.9458427895575379, + 0.0 + ], + "reference_energy_profile": [ + 1.214778624882456, + 0.7683045999729075, + 1.3484138287603855, + 1.1075759191880934, + 0.8315438645659015, + 1.2254709834815003, + 0.8971008140943013, + 1.0558077191235498, + 1.266333976876922, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1n2b", + "mae": 0.07003676908073384, + "rmse": 0.09810371375836427, + "spearman_correlation": 0.46422592173940186, + "spearman_p_value": 0.1765051741746287, + "predicted_energy_profile": [ + 0.06756019925410985, + 0.045040132836073235, + 0.0, + 0.11260033209018308, + 0.1351203985082197, + 0.0, + 0.0, + -0.045040132836073235, + 0.0, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.16858318814774975, + 0.20132657297654077, + 0.008721369551494718, + 0.13057723350357264, + 0.14551417285110801, + 0.0, + 0.021061477658804506, + 0.0033715061144903302, + 0.1974351890385151, + 0.18409804365364835 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1n3z", + "mae": 0.20442228540976992, + "rmse": 0.2592415983991228, + "spearman_correlation": 0.9179373709568976, + "spearman_p_value": 0.00017953021778898448, + "predicted_energy_profile": [ + 1.6664849149347096, + 0.045040132836073235, + 1.53136451642649, + 0.18016053134429294, + 1.3962441179182703, + 1.6214447820986364, + 0.0, + 1.5764046492625632, + 0.0, + 4.278812619426957 + ], + "reference_energy_profile": [ + 1.8827225022250786, + 0.02876112994272262, + 1.7185348672792315, + 0.24712633271701634, + 1.7865613132016733, + 2.0028391093946993, + 0.0, + 2.005144633119926, + 0.03691320167854428, + 4.599018023000099 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1nms", + "mae": 0.4584615225244776, + "rmse": 0.5498431643421137, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 0.0, + 5.404815940328788, + 4.143692220918737, + 1.9817658447872222, + 1.8916855791150757, + 4.774254080623763, + 5.945297534361667, + 1.8016053134429293, + 3.4230500955415657, + 8.64770550452606 + ], + "reference_energy_profile": [ + 0.0, + 5.108409982174635, + 4.866776074981317, + 1.8918223532382399, + 2.535677463747561, + 5.422690933803096, + 6.724666397087276, + 1.866219632793218, + 4.2678477198351175, + 9.141677881823853 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1nnk", + "mae": 1.2077509779227977, + "rmse": 1.551087640227899, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 7.116340988099571, + 0.0, + 0.1351203985082197, + 1.3061638522461239, + 7.927063379148889, + 7.972103511984963, + 7.25146138660779, + 7.566742316460303, + 7.52170218362423, + 8.152264043329255 + ], + "reference_energy_profile": [ + 6.166041249758564, + 0.0, + 4.016697352868505, + 0.8323964655282907, + 6.659759336616844, + 6.607408124371432, + 6.4561869945027865, + 6.5102252244832925, + 6.499685323680751, + 6.886206117691472 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1nqu", + "mae": 0.6719469363225119, + "rmse": 0.9109289807024316, + "spearman_correlation": 0.8868874774629015, + "spearman_p_value": 0.0006234748354840965, + "predicted_energy_profile": [ + 0.0, + 3.7833711582301515, + 2.7924882358365406, + 3.242889564197273, + 3.242889564197273, + 5.404815940328788, + 4.233772486590884, + 3.7833711582301515, + 5.404815940328788, + 4.684173814951616 + ], + "reference_energy_profile": [ + 0.0, + 3.4427907740464434, + 2.6234210199909285, + 1.4190407341811806, + 1.5067138754529878, + 5.161005355301313, + 3.287694593775086, + 4.417319581843913, + 5.577896182890981, + 4.031293714535423 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1nqv", + "mae": 1.0293524317592408, + "rmse": 1.2069770124587522, + "spearman_correlation": 0.9636363636363635, + "spearman_p_value": 7.3209748095299185e-06, + "predicted_energy_profile": [ + 9.818748958263965, + 6.305618597050253, + 11.124912810510088, + 5.449856073164861, + 7.476662050788157, + 9.953869356772184, + 0.0, + 9.503468028411453, + 6.7109797925749115, + 8.827866035870354 + ], + "reference_energy_profile": [ + 9.768577625160106, + 4.9174106899881735, + 9.605960691580549, + 3.7610197968315333, + 6.574377192184329, + 9.331228318973444, + 0.0, + 8.708499646978453, + 5.280846151057631, + 6.930537273059599 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1o2q", + "mae": 0.4098022276827287, + "rmse": 0.557419014548834, + "spearman_correlation": 0.0181848241863327, + "spearman_p_value": 0.9691335878067214, + "predicted_energy_profile": [ + -0.4504013283607323, + 0.0, + 0.09008026567214647, + -0.09008026567214647, + -0.09008026567214647, + 0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 0.67729427292943, + 0.0, + 0.22889888810459524, + 0.22555298183578998, + 0.37591780663933605, + 1.20025350805372, + 0.07061787054408342 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1o2y", + "mae": 0.31395599240648875, + "rmse": 0.40262565676499995, + "spearman_correlation": 0.8449887057152898, + "spearman_p_value": 0.002085796505334301, + "predicted_energy_profile": [ + 2.702407970164394, + 1.0809631880657575, + 1.4412842507543435, + 1.8016053134429293, + 0.7206421253771718, + 0.3603210626885859, + 1.0809631880657575, + 0.0, + 0.9008026567214646, + 1.6214447820986364 + ], + "reference_energy_profile": [ + 2.0565517619252205, + 1.1268820390105247, + 1.157437950372696, + 2.0468901372514665, + 0.2045157589018345, + 0.22121804859489202, + 1.415103736333549, + 0.0, + 1.7059822720475495, + 1.4973405855707824 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1o37", + "mae": 0.1407140103879618, + "rmse": 0.20206635847213594, + "spearman_correlation": 0.8285714285714287, + "spearman_p_value": 0.04156268221574335, + "predicted_energy_profile": [ + 0.22520066418036616, + 0.0, + 0.2702407970164394, + 0.18016053134429294, + 0.3603210626885859, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.359398071304895, + 0.0, + 0.6873026868561283, + 0.20181472564581782, + 0.4072780613787472, + 0.6748149007325992 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1o3l", + "mae": 0.14998381607271027, + "rmse": 0.17887914679609787, + "spearman_correlation": 0.25197631533948484, + "spearman_p_value": 0.5471616124270275, + "predicted_energy_profile": [ + 0.0, + 0.0, + 0.18016053134429294, + 0.0, + 0.0, + 0.0, + 0.18016053134429294, + 0.0 + ], + "reference_energy_profile": [ + 0.0, + 0.22495478484779596, + 0.26776940608397126, + 0.2771169492043555, + 0.07305112294852734, + 0.2820699866861105, + 0.26599225867539644, + 0.16923708282411098 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1o3m", + "mae": 0.05503127788322391, + "rmse": 0.07429403405704582, + "spearman_correlation": 0.9322586314422672, + "spearman_p_value": 8.484873031322896e-05, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.09008026567214647, + 0.5404815940328788, + 0.09008026567214647, + 0.4504013283607323, + 0.4504013283607323, + 0.4504013283607323 + ], + "reference_energy_profile": [ + 0.3585573910968378, + 0.0, + 0.3096874007023871, + 0.0471279964549467, + 0.06350686470977962, + 0.5663940974045545, + 0.11234602995682508, + 0.4685883717611432, + 0.45341942901723087, + 0.5538812961895019 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1ofd", + "mae": 0.11881241018685709, + "rmse": 0.13941070474752387, + "spearman_correlation": 0.1538643637241659, + "spearman_p_value": 0.6712773933400765, + "predicted_energy_profile": [ + -0.06756019925410985, + -0.045040132836073235, + -0.06756019925410985, + 0.045040132836073235, + 0.0, + -0.11260033209018308, + -0.20268059776232955, + -0.1576404649262563, + -0.045040132836073235, + -0.06756019925410985 + ], + "reference_energy_profile": [ + 0.023848357028327882, + 0.11705403722589836, + 0.11620961100561544, + 0.04787732445402071, + 0.0, + 0.03603610524442047, + 0.003095284046139568, + 0.05174586200155318, + 0.06573794718133286, + 0.005877448304090649 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1oiu", + "mae": 0.3048465886761349, + "rmse": 0.42922217151766906, + "spearman_correlation": 0.48171627232209224, + "spearman_p_value": 0.1586057490802068, + "predicted_energy_profile": [ + 1.0809631880657575, + 0.6305618597050252, + 0.5404815940328788, + 0.0, + 0.09008026567214647, + 0.5404815940328788, + 2.9726487671808335, + 1.351203985082197, + 0.6305618597050252, + 1.171043453737904 + ], + "reference_energy_profile": [ + 0.877044228836894, + 0.2369310399517417, + 1.0393317135749385, + 0.0, + 1.1990186533657834, + 0.6536839671898633, + 2.900382525869645, + 1.0767153607448563, + 0.8363212547264993, + 0.9936324870213866 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1oks", + "mae": 0.6671758191617719, + "rmse": 0.7521644644874191, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 6.64689742203186e-64, + "predicted_energy_profile": [ + 6.801060058247058, + 9.368347629903232, + 10.31419041946077, + 7.836983113476743, + 7.071300855263497, + 8.06218377765711, + 10.179070020952551, + 10.404270685132916, + 0.49544146119680554, + 0.0 + ], + "reference_energy_profile": [ + 7.797257924452424, + 9.62931775324978, + 11.302662132191472, + 8.292317928979173, + 7.819938821368851, + 8.696192510076798, + 11.062046028324403, + 11.58604156342335, + 1.018831550842151, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1p1o", + "mae": 0.46687848453006414, + "rmse": 0.6240301999511119, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 0.7206421253771718, + 4.954414611968056, + 0.1351203985082197, + 0.0, + 1.3962441179182703, + 4.008571822410517, + 4.413933017935177, + 0.4053611955246591, + 2.6123277044922477, + 1.8466454462790025 + ], + "reference_energy_profile": [ + 0.31207682751119137, + 5.377016140031628, + 0.1535182946245186, + 0.0, + 0.8505789377377369, + 4.2615295051946305, + 4.668468154792208, + 0.7110939223784953, + 3.813581473659724, + 3.105721073690802 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1pa9", + "mae": 0.19989157166466837, + "rmse": 0.21630225038013776, + "spearman_correlation": 0.9634325446441845, + "spearman_p_value": 7.484641255317349e-06, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.7206421253771718, + 1.0809631880657575, + 0.5404815940328788, + 0.0, + 0.4504013283607323, + 0.4504013283607323, + 0.2702407970164394, + 0.3603210626885859, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.3856165196048096, + 0.42102203296963125, + 0.8578719369834289, + 0.29789753118529916, + 0.0, + 0.23835136636625975, + 0.3064466449432075, + 0.10763742111157626, + 0.06667863589245826, + 0.5442176032811403 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1pck", + "mae": 0.6662251028959745, + "rmse": 0.8291229586334683, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.2702407970164394, + 1.6664849149347096, + 7.566742316460303, + 8.467544973181768, + 7.566742316460303, + 4.45897315077125, + 8.737785770198208, + 0.0, + 1.8466454462790025, + 1.756565180606856 + ], + "reference_energy_profile": [ + 0.26516847498714924, + 1.3462041249731556, + 6.409713376662694, + 7.288988821441308, + 6.332590932375751, + 3.6742727018427104, + 7.44917450658977, + 0.0, + 1.4549122290918604, + 1.4544486689846963 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1q72", + "mae": 0.22460718033658228, + "rmse": 0.34225702200186886, + "spearman_correlation": 0.8510677611520905, + "spearman_p_value": 0.001791130030195043, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + 0.1351203985082197, + 0.18016053134429294, + 0.49544146119680554, + 0.5404815940328788, + 0.3603210626885859, + 0.09008026567214647, + 0.765682258213245, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.7935969253303483, + 0.0, + 0.16323356388602406, + 0.4878003638004884, + 0.4842911488376558, + 1.3648051631171256, + 0.35490623174700886, + 0.23437131592072546, + 1.0687176792416722, + 0.23386789206415415 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1q91", + "mae": 0.30117410694862723, + "rmse": 0.34443977432032685, + "spearman_correlation": 0.9817255676437577, + "spearman_p_value": 4.773070226572782e-07, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.3603210626885859, + 0.5404815940328788, + 0.6305618597050252, + 0.0, + 0.4504013283607323, + 0.09008026567214647, + 0.4504013283607323, + 0.0, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.6236194262746722, + 0.6273689107038081, + 1.1926731911953539, + 0.9807782135903835, + 0.11125533771701157, + 0.8198530236259103, + 0.40587335196323693, + 0.6514182551763952, + 0.0, + 0.571550126420334 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1qnf", + "mae": 0.7908483839308257, + "rmse": 0.9887430274257593, + "spearman_correlation": 0.8231860349807906, + "spearman_p_value": 0.0034339368139028707, + "predicted_energy_profile": [ + 0.0, + 2.882568501508687, + 3.7833711582301515, + 3.3329698298694193, + 3.7833711582301515, + 1.7115250477707828, + -0.09008026567214647, + 3.3329698298694193, + 2.9726487671808335, + 3.873451423902298 + ], + "reference_energy_profile": [ + 0.0, + 2.6098073173779994, + 5.244716651621275, + 4.685086526442319, + 5.177010678569786, + 3.055473511805758, + 0.9401467894203961, + 4.292329905321822, + 2.884546696790494, + 3.8664681439986452 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1qxw", + "mae": 0.42287253780546974, + "rmse": 0.5362379656991468, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 1.9817658447872222, + 1.6214447820986364, + 0.045040132836073235, + -0.4504013283607323, + 0.6756019925410985, + 8.197304176165328, + 0.1351203985082197, + 2.702407970164394, + 0.0, + 1.0809631880657575 + ], + "reference_energy_profile": [ + 2.2825234716874547, + 1.9444302977644838, + 0.26188027329044417, + 0.17129617638420314, + 0.4320148819242604, + 9.382638581213541, + 0.2403133122716099, + 3.2396026854403317, + 0.0, + 1.7760986336506903 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1qy5", + "mae": 0.3150877604699575, + "rmse": 0.4236039714228504, + "spearman_correlation": 0.8303030303030302, + "spearman_p_value": 0.002940227023279509, + "predicted_energy_profile": [ + 0.5404815940328788, + 0.9008026567214646, + 1.3962441179182703, + 0.4053611955246591, + 7.026260722427424, + 0.765682258213245, + 0.0, + 2.882568501508687, + 0.49544146119680554, + 1.2611237194100504 + ], + "reference_energy_profile": [ + 0.5079351636813954, + 0.6871147874044254, + 0.46605677530169487, + 0.24934031907469034, + 7.284502680413425, + 0.565207009552978, + 0.0, + 2.641063464572653, + 0.12030048063024879, + 0.5180518575944006 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1r34", + "mae": 0.24516569866241417, + "rmse": 0.3231369921079586, + "spearman_correlation": 0.6339211785435636, + "spearman_p_value": 0.04904625067415721, + "predicted_energy_profile": [ + 3.242889564197273, + 3.242889564197273, + 0.0, + 2.6123277044922477, + 3.242889564197273, + 3.4230500955415657, + 3.9635316895744443, + 3.1528092985251264, + 3.4230500955415657, + 3.513130361213712 + ], + "reference_energy_profile": [ + 2.80668312497437, + 2.8293487338814884, + 0.0, + 2.593393208226189, + 2.944626901182346, + 3.376123419497162, + 3.260728074936196, + 3.3036601792555302, + 3.252132292720489, + 3.299916777643375 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1r4p", + "mae": 0.22025310260043646, + "rmse": 0.2599156284878323, + "spearman_correlation": 0.3067715595699244, + "spearman_p_value": 0.388604075603779, + "predicted_energy_profile": [ + 0.0, + 0.5404815940328788, + 0.045040132836073235, + 0.49544146119680554, + 0.0, + 0.045040132836073235, + 0.09008026567214647, + 0.09008026567214647, + 0.585521726868952, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.03189737524371594, + 0.2845725896768272, + 0.3418441325193271, + 0.11517417442519218, + 0.0, + 0.2997349736979231, + 0.49108890001662076, + 0.13550562015734613, + 0.2688419067999348, + 0.32063688384369016 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1r6w", + "mae": 0.2399008193055483, + "rmse": 0.3149893569817293, + "spearman_correlation": 0.8666666666666665, + "spearman_p_value": 0.0011735381801554685, + "predicted_energy_profile": [ + 2.4321671731479544, + 1.8016053134429293, + 1.2160835865739772, + 0.6305618597050252, + 2.116886243295442, + 1.6664849149347096, + 0.3152809298525126, + 0.0, + 1.7115250477707828, + 1.5764046492625632 + ], + "reference_energy_profile": [ + 2.553513510269113, + 1.8428700236836448, + 1.7419537071837112, + 0.6415538232540712, + 2.661323210923001, + 2.006061947904527, + 0.39726476720534265, + 0.0, + 2.002099560573697, + 2.0193673600442708 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1rf6", + "mae": 0.28424983077449434, + "rmse": 0.4090686041025841, + "spearman_correlation": 0.9416499059918954, + "spearman_p_value": 4.7250401836441986e-05, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.09008026567214647, + 3.513130361213712, + 0.045040132836073235, + 0.045040132836073235, + 0.0, + 3.468090228377639, + 3.5581704940497856, + 0.0, + 0.1351203985082197 + ], + "reference_energy_profile": [ + 0.20182455179747194, + 0.23431691399309784, + 4.224047953961417, + 0.17578168818727136, + 0.08965525485109538, + 0.0, + 4.199254750856198, + 4.301519277039915, + 0.09186588285956532, + 0.2239441805286333 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1ros", + "mae": 1.016893955626497, + "rmse": 1.216460361518909, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 0.0, + 12.791397725444797, + 4.413933017935177, + 9.638588426919672, + 7.566742316460303, + 6.936180456755278, + 5.945297534361667, + 8.287384441837474, + 0.7206421253771718, + 7.65682258213245 + ], + "reference_energy_profile": [ + 0.0, + 14.969608139595948, + 5.842355675646104, + 9.941198375541717, + 8.42106648569461, + 8.322874878183939, + 7.083235316211358, + 9.245324017712846, + 0.5361815181095153, + 9.39516256225761 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1s63", + "mae": 0.2838626210639757, + "rmse": 0.383446748774214, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 4.143692220918737, + 1.8916855791150757, + 3.9635316895744443, + -0.09008026567214647, + 6.305618597050253, + 3.1528092985251264, + 3.3329698298694193, + 3.7833711582301515, + 0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 4.02994166885037, + 2.2814184710150585, + 3.8540012683952227, + 0.3317786145489663, + 7.176137548056431, + 3.7039158906554803, + 3.2391765997745097, + 3.6818301600869745, + 0.2636076344642788, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1s8j", + "mae": 0.44587508783136826, + "rmse": 0.5256101914440547, + "spearman_correlation": 0.8571468165888911, + "spearman_p_value": 0.0015278398373375567, + "predicted_energy_profile": [ + 0.0, + -0.09008026567214647, + 1.3962441179182703, + 1.8466454462790025, + 0.9008026567214646, + 0.1351203985082197, + 1.2160835865739772, + 0.1351203985082197, + 0.2702407970164394, + 1.2611237194100504 + ], + "reference_energy_profile": [ + 0.0, + 0.243167994718533, + 2.1195652415044606, + 2.2669437117292546, + 1.5930336199817248, + 1.0589353078976274, + 1.8444585631950758, + 0.3929820758057758, + 0.36377361131599173, + 0.8750558313913643 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1sa4", + "mae": 0.46170797652307216, + "rmse": 0.5990032255190754, + "spearman_correlation": 0.6649722662753594, + "spearman_p_value": 0.035904632831806005, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.0, + 1.4412842507543435, + 0.5404815940328788, + 1.4412842507543435, + 0.0, + 1.4412842507543435, + 1.171043453737904, + 1.4412842507543435, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.2535402155481279, + 0.0, + 0.7195870792493224, + 0.38676275545731187, + 0.4134693064261228, + 0.15604531858116388, + 0.59965620492585, + 1.345008652890101, + 0.40046803490258753, + 1.0585762069094926 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1syh", + "mae": 0.10550858312682787, + "rmse": 0.12109163215541574, + "spearman_correlation": 0.726239796778063, + "spearman_p_value": 0.01738531000782406, + "predicted_energy_profile": [ + 0.0, + 0.4053611955246591, + 0.22520066418036616, + 0.0, + 0.22520066418036616, + 0.3152809298525126, + 0.045040132836073235, + 0.22520066418036616, + 0.18016053134429294, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.0, + 0.29759617359377444, + 0.3627902907319367, + 0.07929937308654189, + 0.3481130556901917, + 0.41114745917730033, + 0.19802179106045514, + 0.3203886868432164, + 0.4076245011528954, + 0.6665810978738591 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1t32", + "mae": 1.7764511838502723, + "rmse": 2.3083948522243585, + "spearman_correlation": 0.8857142857142858, + "spearman_p_value": 0.01884548104956266, + "predicted_energy_profile": [ + 6.12545806570596, + 3.7833711582301515, + 1.0809631880657575, + -1.9817658447872222, + 0.0, + 2.702407970164394 + ], + "reference_energy_profile": [ + 10.318858113139868, + 3.418230504496023, + 2.2071558120660484, + 1.0600506169721484, + 0.0, + 4.634565286338329 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1toj", + "mae": 0.30550147681092965, + "rmse": 0.3585187355710655, + "spearman_correlation": -0.07926976633148354, + "spearman_p_value": 0.8276828935177833, + "predicted_energy_profile": [ + -0.22520066418036616, + -0.1351203985082197, + 0.06756019925410985, + -0.09008026567214647, + -0.20268059776232955, + 0.0, + -0.20268059776232955, + 0.1576404649262563, + -0.09008026567214647, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.3152273561572656, + 0.27831311675254256, + 0.289231950417161, + 0.32273183547658846, + 0.24435756128514186, + 0.0, + 0.2666071057319641, + 0.288143289857544, + 0.31678775075124577, + 0.05801280913874507 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1uf5", + "mae": 0.17823818477051795, + "rmse": 0.271847016004649, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 3.7383310253940785, + 1.6214447820986364, + 3.6032106268858586, + 2.882568501508687, + 0.0, + 2.7924882358365406, + 2.702407970164394, + 0.9908829223936111, + 0.9458427895575379, + 3.873451423902298 + ], + "reference_energy_profile": [ + 3.0245556166628376, + 1.592789750895463, + 3.4818984100129455, + 2.862299790373072, + 0.0, + 2.8550167666980997, + 2.505039048497565, + 0.6257318520219997, + 0.8051803793059662, + 4.006110970512964 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1uf7", + "mae": 0.06902911364804716, + "rmse": 0.09059866182043509, + "spearman_correlation": 0.8875420937728943, + "spearman_p_value": 0.0006096659573243208, + "predicted_energy_profile": [ + 0.20268059776232955, + 0.5179615276148422, + 0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.3828411291066225, + 0.0, + 1.0359230552296843, + 0.22520066418036616, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.37021656858269125, + 0.46890380763215944, + 0.32382131490157917, + 0.021643144951667637, + 0.09272540512029082, + 0.323278337251395, + 0.0, + 0.8952064545592293, + 0.24981372978072613, + 0.9100270027993247 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1uf8", + "mae": 0.11743339918869225, + "rmse": 0.1508251809615202, + "spearman_correlation": 0.9472718132790499, + "spearman_p_value": 3.172497153380586e-05, + "predicted_energy_profile": [ + 0.22520066418036616, + 1.6214447820986364, + 0.4504013283607323, + 0.49544146119680554, + 1.6214447820986364, + 1.6664849149347096, + 0.22520066418036616, + 0.0, + 0.22520066418036616, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 0.30593105615116656, + 1.9336599354282953, + 0.5225176177918911, + 0.6052063383976929, + 1.8382726105046459, + 1.8801802039379254, + 0.3277963897562586, + 0.0, + 0.2787417201907374, + 0.23804804513929412 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1ur8", + "mae": 0.2374898735501541, + "rmse": 0.4103695096042959, + "spearman_correlation": 0.9756278933105668, + "spearman_p_value": 1.4989656502286886e-06, + "predicted_energy_profile": [ + 1.936725711951149, + 3.513130361213712, + 2.882568501508687, + 0.4053611955246591, + 0.5404815940328788, + 0.0, + 0.4053611955246591, + 0.22520066418036616, + 0.3603210626885859, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 2.261496822175104, + 4.674334572046064, + 2.4585251986281946, + 0.4785825301078148, + 0.710679788084235, + 0.0, + 0.37498336721910164, + 0.2534364286111668, + 0.4189553380711004, + 0.12098794936900958 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1urw", + "mae": 1.325072405412649, + "rmse": 1.6342397323586948, + "spearman_correlation": 0.1702135522304181, + "spearman_p_value": 0.6382593583672792, + "predicted_energy_profile": [ + 4.32385275226303, + 0.0, + 4.233772486590884, + 4.233772486590884, + 3.9635316895744443, + 3.873451423902298, + 4.59409354927947, + 0.09008026567214647, + 5.314735674656641, + 4.774254080623763 + ], + "reference_energy_profile": [ + 6.191825814777985, + 0.0, + 6.569406172493473, + 5.736174057703465, + 6.417809016304091, + 6.390040196012706, + 5.33303842227906, + 0.2855951872188598, + 5.353112769313157, + 6.375266827177256 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1utt", + "mae": 0.09803092034906964, + "rmse": 0.11481344025539865, + "spearman_correlation": 0.9293407568939621, + "spearman_p_value": 0.00010007953598474822, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.2702407970164394, + 0.8107223910493182, + 1.0809631880657575, + 0.18016053134429294, + 0.4504013283607323, + 0.2702407970164394, + 0.0, + 0.18016053134429294, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.07553599041420966, + 0.21693330770358443, + 0.6355849555693567, + 0.913637985358946, + 0.3150910686235875, + 0.5077619540970773, + 0.3952864946331829, + 0.0, + 0.07670355716254562, + 0.030959565425291657 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1uu9", + "mae": 0.403073318343791, + "rmse": 0.49525340938905915, + "spearman_correlation": 0.737818594316116, + "spearman_p_value": 0.014852205878990636, + "predicted_energy_profile": [ + 2.6123277044922477, + 1.0809631880657575, + 3.06272903285298, + 2.4321671731479544, + 3.06272903285298, + 3.3329698298694193, + 2.342086907475808, + 3.513130361213712, + 2.4321671731479544, + 0.0 + ], + "reference_energy_profile": [ + 3.2056928059319034, + 0.1785027455771342, + 2.887134302407503, + 2.984779160353355, + 2.7066341125173494, + 2.573765338747762, + 2.34737265156582, + 3.7805956839583814, + 2.01351672958117, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1uwc", + "mae": 0.03114166258641003, + "rmse": 0.043456615688833605, + "spearman_correlation": 0.9756278933105668, + "spearman_p_value": 1.4989656502286886e-06, + "predicted_energy_profile": [ + 0.0, + 0.2702407970164394, + 0.045040132836073235, + 0.09008026567214647, + 0.0, + 0.1351203985082197, + 0.8107223910493182, + 0.585521726868952, + 0.585521726868952, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 0.05455020803492516, + 0.2697169115417637, + 0.03514036553679034, + 0.10668031295062974, + 0.0, + 0.1350685879588127, + 0.7937786180991679, + 0.5063157881959341, + 0.5234206856111996, + 0.8292625023750588 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1uy8", + "mae": 0.13062825444281415, + "rmse": 0.1779646477660598, + "spearman_correlation": 0.7139306476801298, + "spearman_p_value": 0.020391500280951342, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.0, + 0.8107223910493182, + 0.18016053134429294, + 0.0, + 0.0, + 0.045040132836073235, + 0.09008026567214647, + 1.4863243835904167, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.09317073097918183, + 0.027140935533680022, + 0.7208765358664095, + 0.2202241913182661, + 0.27146905090194196, + 0.0, + 0.03364603698719293, + 0.4485898168059066, + 1.7426486612530425, + 0.24844465288333595 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1v2k", + "mae": 0.4702833083780364, + "rmse": 0.528196269457421, + "spearman_correlation": -0.042948018339789416, + "spearman_p_value": 0.9062243097567702, + "predicted_energy_profile": [ + 0.0, + 0.3603210626885859, + 1.53136451642649, + 0.3603210626885859, + 0.18016053134429294, + 0.6305618597050252, + 1.171043453737904, + 0.5404815940328788, + 0.3603210626885859, + 1.351203985082197 + ], + "reference_energy_profile": [ + 0.0, + 0.7161231995560229, + 0.7505454230122268, + 0.8217625860124826, + 0.9836849104613066, + 0.95411795983091, + 0.8373895697295666, + 0.8756588061805815, + 1.0859783082269132, + 0.7680024758446962 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1v2n", + "mae": 0.5872444503777405, + "rmse": 0.6530060116864004, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 0.0, + 2.702407970164394, + 1.7115250477707828, + 0.8557625238853914, + 1.0809631880657575, + 1.0359230552296843, + 1.53136451642649, + 1.8016053134429293, + 0.585521726868952, + 1.351203985082197 + ], + "reference_energy_profile": [ + 0.0, + 1.854655756498687, + 0.7109089682344347, + 0.03735567652620375, + 0.6161029587965459, + 0.3403921313583851, + 1.3196057879831642, + 1.140575053403154, + 0.051410794374533, + 0.7128256959840655 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1v97", + "mae": 0.1392154116388844, + "rmse": 0.22862172571264291, + "spearman_correlation": 0.6400757530925302, + "spearman_p_value": 0.04622118674908398, + "predicted_energy_profile": [ + 0.9908829223936111, + 0.2702407970164394, + 0.2702407970164394, + 0.4053611955246591, + 0.1351203985082197, + 0.4504013283607323, + 0.4053611955246591, + 0.0, + 0.4053611955246591, + 0.6305618597050252 + ], + "reference_energy_profile": [ + 0.46347159991273656, + 0.26759378652786836, + 0.2542997259879485, + 0.22958758904132992, + 0.1332722090301104, + 0.3432735984097235, + 0.3233452209387906, + 0.0, + 0.3659730445360765, + 0.19056079880101606 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1w1q", + "mae": 0.1663855852738637, + "rmse": 0.19400759340786608, + "spearman_correlation": 0.9361745372672995, + "spearman_p_value": 6.71887325840291e-05, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.1351203985082197, + 0.2702407970164394, + 0.3152809298525126, + 0.1351203985082197, + 0.18016053134429294, + 0.09008026567214647, + 0.0, + 0.49544146119680554, + 0.045040132836073235 + ], + "reference_energy_profile": [ + 0.5833271758747287, + 0.1478908812860027, + 0.381404125073459, + 0.5586071235011332, + 0.33879578253254294, + 0.40047360776225105, + 0.23123832431156188, + 0.0, + 0.8383348405477591, + 0.21058996947249398 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1w4l", + "mae": 0.827055108805436, + "rmse": 1.0170765912543112, + "spearman_correlation": 1.0, + "spearman_p_value": 0.0, + "predicted_energy_profile": [ + 8.37746470750962, + 0.0, + 2.4321671731479544 + ], + "reference_energy_profile": [ + 9.730394353158772, + 0.0, + 1.3039314923807979 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1w5v", + "mae": 1.1653779025708682, + "rmse": 1.4686614778514235, + "spearman_correlation": 0.9500000000000001, + "spearman_p_value": 8.762523965086185e-05, + "predicted_energy_profile": [ + 8.467544973181768, + 10.899712146329723, + 14.50292277321558, + 7.476662050788157, + 4.413933017935177, + 12.160835865739774, + 0.0, + 22.069665089675883, + 12.881477991116945 + ], + "reference_energy_profile": [ + 6.260335680330172, + 10.97813702840358, + 16.812494725221768, + 8.76329367980361, + 6.581790116615593, + 12.681558592943475, + 0.0, + 22.42237929906696, + 14.446747323032469 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1w7x", + "mae": 0.949690377807193, + "rmse": 1.1454513153238566, + "spearman_correlation": 1.0, + "spearman_p_value": 0.0, + "predicted_energy_profile": [ + 4.053611955246591, + 5.404815940328788, + 3.1528092985251264, + 3.693290892558005, + 0.0, + 7.476662050788157, + 6.7560199254109845, + 5.584976471673081 + ], + "reference_energy_profile": [ + 3.270180886378512, + 3.2970456783659756, + 1.3508519798051566, + 3.158470795955509, + 0.0, + 8.292049128562212, + 6.11003081779927, + 4.6768083807546645 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1w9u", + "mae": 0.42727039890531077, + "rmse": 0.5277948831718383, + "spearman_correlation": 0.996965091635306, + "spearman_p_value": 3.698093220209441e-10, + "predicted_energy_profile": [ + 0.0, + 2.3195668410577714, + 0.33780099627054927, + 0.09008026567214647, + 0.6981220589591351, + 0.9008026567214646, + 2.0042859112052587, + 2.2520066418036615, + 2.116886243295442, + 2.3195668410577714 + ], + "reference_energy_profile": [ + 0.0, + 1.6040829328703694, + 0.2715290791820735, + 0.16784430266125128, + 0.36218764138175175, + 0.7357873056316748, + 1.3224697462865151, + 1.5026624301681295, + 1.3710646993713453, + 1.584314403415192 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1wvj", + "mae": 0.8523082070768633, + "rmse": 0.9409001542354889, + "spearman_correlation": -0.03763993960049205, + "spearman_p_value": 0.917779185701061, + "predicted_energy_profile": [ + 0.0, + -0.3152809298525126, + -0.3152809298525126, + -0.3152809298525126, + -0.09008026567214647, + -0.1351203985082197, + -0.3152809298525126, + -0.49544146119680554, + -0.4504013283607323, + 0.0 + ], + "reference_energy_profile": [ + 0.11659747513476759, + 0.7211265319492668, + 0.739199178176932, + 0.7036845992552117, + 0.9234780166298151, + 0.9167901223991066, + 0.7425916199572384, + 0.606550679076463, + 0.6208966750418767, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1xap", + "mae": 0.09789225294863736, + "rmse": 0.14771191328354924, + "spearman_correlation": 0.9665698144513026, + "spearman_p_value": 5.248115668648554e-06, + "predicted_energy_profile": [ + 1.351203985082197, + 1.171043453737904, + 0.3152809298525126, + 0.0, + 0.49544146119680554, + 1.4863243835904167, + 1.6664849149347096, + 0.9908829223936111, + 0.9458427895575379, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 1.2950788298621774, + 1.0676069078035653, + 0.6893325044075027, + 0.0, + 0.3404611787991598, + 1.490729596465826, + 1.5973223354667425, + 1.018735470250249, + 0.9481461294926703, + 1.1774882136378437 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1xge", + "mae": 0.0354375477307016, + "rmse": 0.04901591741542348, + "spearman_correlation": 0.9573348703109935, + "spearman_p_value": 1.3767647149143998e-05, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.765682258213245, + 0.7206421253771718, + 0.4053611955246591, + 0.0, + 0.9458427895575379, + 0.3152809298525126, + 0.6305618597050252, + 0.1351203985082197, + 0.4053611955246591 + ], + "reference_energy_profile": [ + 0.6926820420194417, + 0.7690893776598386, + 0.6986186348949559, + 0.4365624443744309, + 0.0, + 0.8451418599579483, + 0.3100668537663296, + 0.7072482223738916, + 0.12255065998760983, + 0.4799736238201149 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1xn0", + "mae": 0.6673450584596287, + "rmse": 1.0943199371693775, + "spearman_correlation": 0.9179373709568976, + "spearman_p_value": 0.00017953021778898448, + "predicted_energy_profile": [ + 2.6123277044922477, + 0.18016053134429294, + 0.8107223910493182, + 2.882568501508687, + 3.107769165689053, + 0.2702407970164394, + 0.0, + 0.22520066418036616, + -0.045040132836073235, + 0.22520066418036616 + ], + "reference_energy_profile": [ + 4.4454620683100075, + 0.0930011918535456, + 0.8012628583237529, + 4.840936952503398, + 5.259429900790565, + 0.4902420802973211, + 0.0, + 0.2245832437183708, + 0.22757785441353917, + 0.3656321356538683 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1xom", + "mae": 1.1827208924492196, + "rmse": 1.3514170675096056, + "spearman_correlation": 0.20732092732849544, + "spearman_p_value": 0.5654808554237638, + "predicted_energy_profile": [ + 0.045040132836073235, + 0.6305618597050252, + 0.4053611955246591, + 0.0, + -0.2702407970164394, + -0.8107223910493182, + 0.045040132836073235, + 0.0, + -1.1260033209018308, + 0.3152809298525126 + ], + "reference_energy_profile": [ + 1.412635215325281, + 1.136559824226424, + 0.6061188639141619, + 0.0, + 1.1498416276881471, + 1.0680462409509346, + 1.430626004235819, + 1.5012946508359164, + 0.7420919805299491, + 2.0143122585723177 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1xon", + "mae": 0.35172905349896044, + "rmse": 0.46987119137253974, + "spearman_correlation": 0.725623245649734, + "spearman_p_value": 0.01752805648834257, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.0, + 0.5404815940328788, + 0.2702407970164394, + 0.9908829223936111, + 1.351203985082197, + 0.09008026567214647, + 0.7206421253771718, + 0.6305618597050252, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.9896609145216644, + 0.0, + 0.4670653617940843, + 0.8041719859465957, + 1.333740487927571, + 1.4473040043376386, + 0.513539268868044, + 0.9039760092273355, + 1.6528282009530813, + 0.6629877772647887 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1xp0", + "mae": 0.4055628215178094, + "rmse": 0.5752730679571609, + "spearman_correlation": 0.9030303030303028, + "spearman_p_value": 0.0003436121977632824, + "predicted_energy_profile": [ + 2.9726487671808335, + 2.161926376131515, + 2.4321671731479544, + 0.0, + 2.6123277044922477, + 1.6214447820986364, + 4.864334346295909, + 8.64770550452606, + 1.7115250477707828, + 3.513130361213712 + ], + "reference_energy_profile": [ + 2.8446512506343424, + 1.8236296912655234, + 2.037300658179447, + 0.0, + 3.2759667357895523, + 1.4557242067530751, + 4.7025384795852005, + 8.706210032803938, + 3.119386018719524, + 4.250076887430623 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1xqc", + "mae": 0.5891178759924072, + "rmse": 0.7211535299279115, + "spearman_correlation": 0.395138603392042, + "spearman_p_value": 0.25841872523187814, + "predicted_energy_profile": [ + 1.8016053134429293, + 1.2611237194100504, + 1.171043453737904, + 1.0809631880657575, + 0.2702407970164394, + 0.3603210626885859, + 0.0, + 1.351203985082197, + 0.3603210626885859, + 1.53136451642649 + ], + "reference_energy_profile": [ + 0.47670234413817525, + 0.8630504958564416, + 0.8832258341135457, + 0.06782337254844606, + 0.7326148153515533, + 0.7453257263405249, + 0.0, + 0.2285890595521778, + 0.18800125049892813, + 0.8064328042091802 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1y6q", + "mae": 0.5228332465888832, + "rmse": 0.673708441440864, + "spearman_correlation": 0.6686960980480711, + "spearman_p_value": 0.034509541651785366, + "predicted_energy_profile": [ + 2.522247438820101, + 0.7206421253771718, + 2.0718461104593686, + 2.522247438820101, + 1.8916855791150757, + 1.9817658447872222, + 1.4412842507543435, + 2.9726487671808335, + 0.0, + -0.3603210626885859 + ], + "reference_energy_profile": [ + 1.6903631745371968, + 0.7941275032935664, + 1.1944346433738247, + 1.7029719663551077, + 1.951670790091157, + 1.8860590665135533, + 0.5399489304982126, + 1.7733547248644754, + 0.0, + 0.009633469628170133 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1yc1", + "mae": 0.41837954087754403, + "rmse": 0.5348232412449956, + "spearman_correlation": 0.04391326286724072, + "spearman_p_value": 0.904124763424503, + "predicted_energy_profile": [ + -0.2702407970164394, + 0.09008026567214647, + 0.0, + 0.0, + -0.4504013283607323, + 0.0, + 0.0, + 0.09008026567214647, + -0.3603210626885859, + -0.09008026567214647 + ], + "reference_energy_profile": [ + 0.6436237189918756, + 0.33533620671369135, + 0.0, + 0.04147413920145482, + 0.2404584602918476, + 0.32659457670524716, + 0.14050647453404963, + 0.9481387122068554, + 0.4022521146107465, + 0.11452808312606066 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1yc4", + "mae": 0.09999472779723097, + "rmse": 0.12408233893651108, + "spearman_correlation": 0.8501886852920228, + "spearman_p_value": 0.0018317500821556898, + "predicted_energy_profile": [ + 0.0, + 0.045040132836073235, + 0.3603210626885859, + -0.045040132836073235, + 0.3152809298525126, + 0.045040132836073235, + 0.0, + 0.18016053134429294, + 0.1351203985082197, + 0.3603210626885859 + ], + "reference_energy_profile": [ + 0.0, + 0.04193903168197721, + 0.24314457236323506, + 0.015019074780866504, + 0.489431158057414, + 0.12239660462364554, + 0.12053999106865376, + 0.4384339915122837, + 0.20574053609743714, + 0.2416508726309985 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1yc5", + "mae": 0.1314944383324743, + "rmse": 0.1602775755783783, + "spearman_correlation": 0.8857142857142858, + "spearman_p_value": 0.01884548104956266, + "predicted_energy_profile": [ + 0.8332424574673548, + 0.0, + -0.09008026567214647, + 0.24772073059840277, + 0.7431621917952084, + 0.6530819261230619 + ], + "reference_energy_profile": [ + 0.9578313930833247, + 0.0, + 0.09466563371825032, + 0.2867831618641503, + 1.0177764306135941, + 0.8190370510274079 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1yvx", + "mae": 0.20870498045553668, + "rmse": 0.2894133953852569, + "spearman_correlation": 0.8000946913656626, + "spearman_p_value": 0.005446341898525332, + "predicted_energy_profile": [ + 0.8107223910493182, + 1.0809631880657575, + 0.3603210626885859, + 0.0, + 0.5404815940328788, + -0.3603210626885859, + 0.8107223910493182, + 0.8107223910493182, + 0.7206421253771718, + 1.0809631880657575 + ], + "reference_energy_profile": [ + 0.5741970756789669, + 0.8793665337143466, + 0.25467398401815444, + 0.0, + 0.5913252962054685, + 0.3740638488670811, + 0.5260025362949818, + 0.6087470217607915, + 0.705941719468683, + 0.8243066755821928 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1zvx", + "mae": 0.36006404312045154, + "rmse": 0.4716980031280975, + "spearman_correlation": 0.8629214512833968, + "spearman_p_value": 0.001304870143332122, + "predicted_energy_profile": [ + 1.8016053134429293, + 2.0718461104593686, + 2.161926376131515, + 2.161926376131515, + 2.161926376131515, + 0.0, + 3.693290892558005, + 5.314735674656641, + 2.342086907475808, + 2.161926376131515 + ], + "reference_energy_profile": [ + 1.6499761471059173, + 1.7719007527921349, + 1.772049851482734, + 1.5719353340100497, + 2.2212012838572264, + 0.0, + 3.513122682226822, + 4.202384670265019, + 1.8856112589128315, + 1.800997806712985 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_1zz2", + "mae": 0.5334206458456202, + "rmse": 0.6882512879943586, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 7.927063379148889, + 3.4230500955415657, + 2.2520066418036615, + 6.936180456755278, + 7.38658178511601, + 8.017143644821035, + 0.9008026567214646, + 7.65682258213245, + 0.0, + 8.287384441837474 + ], + "reference_energy_profile": [ + 8.072735643945634, + 2.693832343677059, + 1.5369622071739286, + 7.014581656316295, + 7.427805044921115, + 8.828927821945399, + 0.053845931543037295, + 9.061712543014437, + 0.0, + 8.84840112645179 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2aj8", + "mae": 0.40237804959591955, + "rmse": 0.4959246649200134, + "spearman_correlation": -0.7748062179181807, + "spearman_p_value": 0.040769462520420366, + "predicted_energy_profile": [ + -0.3152809298525126, + -0.1351203985082197, + -0.09008026567214647, + -0.1351203985082197, + -0.2702407970164394, + 0.0, + -0.22520066418036616 + ], + "reference_energy_profile": [ + 0.5255635664798319, + 0.051734542939811945, + 0.14570885570719838, + 0.13319191546179354, + 0.25674207881093025, + 0.0, + 0.5326619340339676 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2aw1", + "mae": 0.13149395749109621, + "rmse": 0.17273403866942855, + "spearman_correlation": 0.7517848542577158, + "spearman_p_value": 0.012153913321796335, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.5404815940328788, + 0.5404815940328788, + 0.3603210626885859, + 0.5404815940328788, + 0.0, + 0.18016053134429294, + 0.4504013283607323, + 0.3603210626885859, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.19301387516316026, + 0.49608844239264727, + 0.47533138340804726, + 0.29122583474963903, + 0.12727585015818477, + 0.0, + 0.0813749466324225, + 0.2245644077192992, + 0.2689321438083425, + 0.5808654963038862 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2ayr", + "mae": 1.1817105755301482, + "rmse": 1.4749772889246673, + "spearman_correlation": 0.8303030303030302, + "spearman_p_value": 0.002940227023279509, + "predicted_energy_profile": [ + 0.0, + 1.4412842507543435, + 3.6032106268858586, + 0.7206421253771718, + 0.4504013283607323, + 2.2520066418036615, + 0.2702407970164394, + 0.5404815940328788, + 2.342086907475808, + 1.351203985082197 + ], + "reference_energy_profile": [ + 0.0, + 2.2602430733386427, + 4.13550153048709, + 0.9381936260033399, + 2.6993967215530574, + 4.375118757830933, + 0.0799930386710912, + 2.7116228833328933, + 4.461190099595115, + 2.7469087645877153 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2b7d", + "mae": 0.4742199383154432, + "rmse": 0.5723268508556295, + "spearman_correlation": 0.8424242424242423, + "spearman_p_value": 0.002220031225916843, + "predicted_energy_profile": [ + 2.522247438820101, + 3.1528092985251264, + 3.242889564197273, + 3.3329698298694193, + 2.702407970164394, + 0.2702407970164394, + 1.8016053134429293, + 2.7924882358365406, + 0.0, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 1.348204914946109, + 2.80327281053178, + 2.7342770921532065, + 2.930124144302681, + 2.9495291707571596, + 0.6277404821012169, + 1.5234075551852584, + 2.2719034247566015, + 0.0, + 0.9938390243332833 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2bgd", + "mae": 0.5062991198107849, + "rmse": 0.8661007322679788, + "spearman_correlation": 0.5988681274827808, + "spearman_p_value": 0.06733912881294438, + "predicted_energy_profile": [ + 0.0, + -0.18016053134429294, + 0.0, + -0.18016053134429294, + -0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + -0.09008026567214647, + 0.09008026567214647, + 2.161926376131515 + ], + "reference_energy_profile": [ + 0.0, + 0.1936128184897825, + 0.23035114374943078, + 0.20242587907705456, + 0.25430366618093103, + 0.4026678715599701, + 0.2539442463312298, + 0.06973898818250746, + 0.7293743808986619, + 4.708338048425503 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2brc", + "mae": 0.22937862378225637, + "rmse": 0.2798975312765463, + "spearman_correlation": 0.4403855060505442, + "spearman_p_value": 0.20275055551104282, + "predicted_energy_profile": [ + 0.765682258213245, + 0.2702407970164394, + 0.3603210626885859, + 0.0, + 0.09008026567214647, + 0.0, + 0.1351203985082197, + 0.22520066418036616, + 0.22520066418036616, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 1.1958239091327414, + 0.2304310614708811, + 0.4971987355966121, + 0.512780727003701, + 0.42154119338374585, + 0.0, + 0.2982574253110215, + 0.37701256829313934, + 0.3986838075798005, + 0.6245242464356124 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2btr", + "mae": 0.1723745697670546, + "rmse": 0.2232851277177411, + "spearman_correlation": 0.8787878787878788, + "spearman_p_value": 0.0008138621117322101, + "predicted_energy_profile": [ + 1.0359230552296843, + 0.2702407970164394, + 0.9908829223936111, + 0.4504013283607323, + 1.7115250477707828, + 0.0, + 1.0809631880657575, + 0.765682258213245, + 0.6756019925410985, + 0.585521726868952 + ], + "reference_energy_profile": [ + 1.2597521661082283, + 0.4431666440796107, + 1.324256249004975, + 0.8226808190811425, + 1.7021025064168498, + 0.0, + 1.0797966106329113, + 0.7334545918274671, + 0.9514881778741255, + 0.8881566787604243 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2bts", + "mae": 0.18021352644830801, + "rmse": 0.19553927446682687, + "spearman_correlation": 0.7265559070181873, + "spearman_p_value": 0.017312436802011184, + "predicted_energy_profile": [ + -0.09008026567214647, + -0.09008026567214647, + 0.0, + 0.0, + 0.0, + 0.0, + 0.18016053134429294, + 0.0, + 0.09008026567214647, + 0.0 + ], + "reference_energy_profile": [ + 0.07268869376275688, + 0.09410142234992236, + 0.20767359959427267, + 0.10697236761916429, + 0.0, + 0.27392223908100277, + 0.42345308046787977, + 0.1880000944947824, + 0.2687168070115149, + 0.25668722577393055 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2byh", + "mae": 0.2670899704062534, + "rmse": 0.31124197818434224, + "spearman_correlation": 0.8145934285312865, + "spearman_p_value": 0.004106131521831071, + "predicted_energy_profile": [ + 5.404815940328788, + 5.1345751433123485, + 5.945297534361667, + 0.0, + 5.404815940328788, + 6.12545806570596, + 4.864334346295909, + 0.6305618597050252, + 5.044494877640202, + 5.765137003017374 + ], + "reference_energy_profile": [ + 5.759661758667789, + 5.169365501613356, + 5.611217185505666, + 0.0, + 5.292670229682699, + 5.714252772857435, + 5.130836527096108, + 0.8772568120621145, + 5.529843478929251, + 5.339850562391803 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2byi", + "mae": 0.9641716154315045, + "rmse": 1.3276363578120536, + "spearman_correlation": 0.9636363636363635, + "spearman_p_value": 7.3209748095299185e-06, + "predicted_energy_profile": [ + 7.746902847804596, + 2.9726487671808335, + 3.9635316895744443, + 3.242889564197273, + 3.7833711582301515, + 1.9817658447872222, + 2.0718461104593686, + 8.9179463015425, + 0.0, + 2.161926376131515 + ], + "reference_energy_profile": [ + 9.662337804445997, + 5.146527607925236, + 5.8749492664355785, + 3.2045431043952703, + 4.449420436983928, + 2.1687780811917037, + 2.311846666270867, + 11.145198598736897, + 0.0, + 2.4442503282334656 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2c4w", + "mae": 0.24342743985427995, + "rmse": 0.29398413605214724, + "spearman_correlation": 0.5448387720947954, + "spearman_p_value": 0.10339992138021926, + "predicted_energy_profile": [ + 0.2702407970164394, + 0.4504013283607323, + 0.0, + 0.18016053134429294, + 0.18016053134429294, + 0.18016053134429294, + 0.2702407970164394, + 0.2702407970164394, + 0.18016053134429294, + -0.18016053134429294 + ], + "reference_energy_profile": [ + 0.6834010790335014, + 0.734919605543837, + 0.0, + 0.6106423469027504, + 0.21320657851174474, + 0.5838649043580517, + 0.4673499931814149, + 0.17437123763374984, + 0.04861746751703322, + 0.2646812528837472 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2cbs", + "mae": 0.24394080959747239, + "rmse": 0.36595785663972913, + "spearman_correlation": 0.7112494861056756, + "spearman_p_value": 0.021090925985548816, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.49544146119680554, + 1.0809631880657575, + 1.4863243835904167, + 0.8557625238853914, + 1.6664849149347096, + 0.0, + 1.8016053134429293, + 0.7206421253771718, + 1.6214447820986364 + ], + "reference_energy_profile": [ + 0.911012404714711, + 1.3508276995271444, + 0.9964797799475491, + 1.381479925941676, + 0.910387041978538, + 1.041745585622266, + 0.0, + 1.9257155500818044, + 0.7419459873344749, + 2.0009905486367643 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2cji", + "mae": 0.3256601680039483, + "rmse": 0.6243242368440187, + "spearman_correlation": 0.8231860349807906, + "spearman_p_value": 0.0034339368139028707, + "predicted_energy_profile": [ + 4.774254080623763, + 0.0, + 3.3329698298694193, + 1.2611237194100504, + 4.504013283607323, + 4.504013283607323, + 4.143692220918737, + 4.684173814951616, + 0.0, + 4.59409354927947 + ], + "reference_energy_profile": [ + 6.577102818991989, + 0.03897029417566955, + 3.557624405948445, + 1.2954846287611872, + 4.598794758785516, + 4.799469828605652, + 4.847930435091257, + 4.726375012658536, + 0.0, + 4.613183279288933 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2evc", + "mae": 0.14061306682327723, + "rmse": 0.16253695981516705, + "spearman_correlation": 0.8024353176576852, + "spearman_p_value": 0.005211461766706416, + "predicted_energy_profile": [ + 0.3603210626885859, + 0.0, + 0.09008026567214647, + 0.22520066418036616, + 0.045040132836073235, + 0.1351203985082197, + 0.22520066418036616, + 0.4504013283607323, + 0.3152809298525126, + 0.2702407970164394 + ], + "reference_energy_profile": [ + 0.4657545282971114, + 0.0, + 0.2566304279025644, + 0.43499644799157977, + 0.1845834874548018, + 0.3249855018220842, + 0.46336387598421425, + 0.4139847488841042, + 0.5660934814950451, + 0.3397912527434528 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2ewb", + "mae": 0.7371892030333915, + "rmse": 0.8429925805278228, + "spearman_correlation": 0.5243999926544296, + "spearman_p_value": 0.11968793343375173, + "predicted_energy_profile": [ + -0.4504013283607323, + -0.2702407970164394, + 0.8107223910493182, + 0.0, + -0.3603210626885859, + -0.2702407970164394, + -0.09008026567214647, + 0.7206421253771718, + -0.09008026567214647, + 5.945297534361667 + ], + "reference_energy_profile": [ + 0.6069846914615482, + 0.53452888072934, + 2.000177023350261, + 0.0, + 0.4879975566873327, + 1.1697411554632708, + 0.24443277332466096, + 1.265418802620843, + 0.6589230583049357, + 6.348985622753389 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2f14", + "mae": 2.680019533392336, + "rmse": 3.0721321891696833, + "spearman_correlation": 0.8468812149338255, + "spearman_p_value": 0.01619712746787163, + "predicted_energy_profile": [ + 1.9817658447872222, + 0.0, + 3.4230500955415657, + -1.8016053134429293, + 3.4230500955415657, + 0.3603210626885859, + 0.9008026567214646 + ], + "reference_energy_profile": [ + 6.683290385175496, + 0.0, + 4.397518179379404, + 1.4455900907050818, + 6.377715643262491, + 3.967014810303226, + 4.176392066758126 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2f34", + "mae": 0.8844359338276391, + "rmse": 1.0354564558754484, + "spearman_correlation": 0.9030303030303028, + "spearman_p_value": 0.0003436121977632824, + "predicted_energy_profile": [ + 0.0, + 2.2520066418036615, + 1.6214447820986364, + 0.2702407970164394, + 2.882568501508687, + 1.351203985082197, + 1.4412842507543435, + 1.2611237194100504, + -0.09008026567214647, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.0, + 2.6195764739532024, + 3.1875555550213903, + 0.6913829618133605, + 4.283270348911174, + 2.8148748946841806, + 2.9742444158764556, + 1.8160307988291606, + 0.5988743423949927, + 1.028502490138635 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2f4j", + "mae": 0.4483322919650994, + "rmse": 0.5157809185092711, + "spearman_correlation": 0.7963562622208846, + "spearman_p_value": 0.005836997302932197, + "predicted_energy_profile": [ + 2.9726487671808335, + 0.8107223910493182, + 3.4230500955415657, + 1.7115250477707828, + 0.9908829223936111, + 0.0, + 3.4230500955415657, + 0.18016053134429294, + 0.7206421253771718, + 1.53136451642649 + ], + "reference_energy_profile": [ + 3.239765448961407, + 0.2990968737285584, + 3.16547717503272, + 0.9516153659205884, + 1.1158552758861333, + 0.0, + 4.196295198984444, + 0.7404878279194236, + 1.3102551703341305, + 0.8924241967033595 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2f6v", + "mae": 0.39370256862780184, + "rmse": 0.5172808202718358, + "spearman_correlation": 0.9726488698881034, + "spearman_p_value": 2.368934900638472e-06, + "predicted_energy_profile": [ + 4.233772486590884, + 3.3329698298694193, + 0.3603210626885859, + 3.873451423902298, + 4.954414611968056, + 4.053611955246591, + 0.0, + 3.06272903285298, + 1.6214447820986364, + 3.3329698298694193 + ], + "reference_energy_profile": [ + 4.401011897018179, + 2.6275933997239918, + 0.2003040451090783, + 4.173802552046254, + 4.5531165294814855, + 4.5480512988287956, + 0.0, + 1.8458226704970002, + 1.9840749816503376, + 3.2042021178640425 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2f70", + "mae": 0.5048337989130547, + "rmse": 0.6117683841228418, + "spearman_correlation": 0.9393939393939393, + "spearman_p_value": 5.4840529985136686e-05, + "predicted_energy_profile": [ + 4.864334346295909, + 3.693290892558005, + 8.737785770198208, + 8.9179463015425, + 5.765137003017374, + 4.32385275226303, + 2.522247438820101, + 4.143692220918737, + 0.0, + 6.6659396597388385 + ], + "reference_energy_profile": [ + 3.8429748208727688, + 3.5958068924956024, + 9.101511210901663, + 9.429517718497664, + 4.737172905122861, + 3.536050755996257, + 2.945104611106217, + 4.31996856466867, + 0.0, + 7.30523765552789 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2f71", + "mae": 0.5404313562395899, + "rmse": 0.6216103079537506, + "spearman_correlation": 0.9240164263936983, + "spearman_p_value": 0.00013295265816009046, + "predicted_energy_profile": [ + 0.0, + 2.0718461104593686, + 1.8016053134429293, + 2.0718461104593686, + 1.8916855791150757, + 2.2520066418036615, + 2.161926376131515, + 2.342086907475808, + 0.09008026567214647, + 2.522247438820101 + ], + "reference_energy_profile": [ + 0.0, + 2.680211007129401, + 2.2858710597502068, + 2.796316724503413, + 2.426203449489549, + 3.1523630931042135, + 3.0185209867777303, + 3.1840532132191584, + 0.10185786883812398, + 2.964246902964078 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2f7p", + "mae": 0.23628934972643806, + "rmse": 0.27084914448154834, + "spearman_correlation": 0.9636363636363635, + "spearman_p_value": 7.3209748095299185e-06, + "predicted_energy_profile": [ + 0.4504013283607323, + 0.0, + 2.161926376131515, + 2.2520066418036615, + 4.278812619426957, + 2.702407970164394, + 2.7924882358365406, + 1.8016053134429293, + 1.936725711951149, + 1.3962441179182703 + ], + "reference_energy_profile": [ + 0.42178485356271267, + 0.0, + 2.3997629449004307, + 2.0016576325288042, + 4.006921422900632, + 2.270057201036252, + 2.62474336696323, + 1.4404349242104217, + 1.574337910860777, + 1.1456976983463392 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2flb", + "mae": 0.16239470846847043, + "rmse": 0.22202956749350328, + "spearman_correlation": 0.9108770332470622, + "spearman_p_value": 0.000247580323683572, + "predicted_energy_profile": [ + 0.4053611955246591, + 0.4504013283607323, + 0.0, + 0.1351203985082197, + 0.0, + 0.4053611955246591, + 0.2702407970164394, + 0.0, + -0.49544146119680554, + 0.9908829223936111 + ], + "reference_energy_profile": [ + 0.5398096453864127, + 0.578016007784754, + 0.0, + 0.19280245970003307, + 0.27831589663401246, + 0.5130119543755427, + 0.4266656718682498, + 0.014713514014147222, + 0.05484359187539667, + 1.1876947191776708 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2fm0", + "mae": 0.7402228678392012, + "rmse": 1.086966453682541, + "spearman_correlation": 0.9999999999999999, + "spearman_p_value": 1.4042654220543602e-24, + "predicted_energy_profile": [ + 9.008026567214646, + 1.0809631880657575, + 12.070755600067626, + 0.0, + 2.882568501508687 + ], + "reference_energy_profile": [ + 8.039274888578802, + 1.4454150802921504, + 9.87866464536637, + 0.0, + 3.058388315141201 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2fqt", + "mae": 0.890492028167755, + "rmse": 1.0965248365718527, + "spearman_correlation": 0.9515151515151514, + "spearman_p_value": 2.279854920641689e-05, + "predicted_energy_profile": [ + 2.702407970164394, + 6.936180456755278, + 5.85521726868952, + 7.116340988099571, + 4.233772486590884, + 3.873451423902298, + 0.0, + 6.395698862722399, + 2.9726487671808335, + 1.6214447820986364 + ], + "reference_energy_profile": [ + 1.9117229371331632, + 7.521647362387739, + 7.676214916282333, + 7.8832891383208334, + 5.638448335346766, + 5.6452067497884855, + 0.0, + 6.534769013291225, + 4.376522003789432, + 1.3999967987183481 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2fyv", + "mae": 0.6922180175924793, + "rmse": 0.8704314423301954, + "spearman_correlation": 0.8060606060606059, + "spearman_p_value": 0.004862061101964607, + "predicted_energy_profile": [ + 2.8375283686726136, + 2.92760863434476, + 14.142601710526995, + 3.6032106268858586, + 0.0, + 1.2611237194100504, + 3.3780099627054923, + 1.0359230552296843, + 2.7924882358365406, + 6.035377800033813 + ], + "reference_energy_profile": [ + 1.5278085892787203, + 1.6714448439888656, + 14.776219639461488, + 3.2668153160484508, + 0.0, + 2.179157594917342, + 3.4366672217147425, + 1.9641587170772254, + 1.3577259696321562, + 5.988783496199176 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2g8n", + "mae": 0.443678670946354, + "rmse": 0.528131070039158, + "spearman_correlation": 0.8475767323135548, + "spearman_p_value": 0.001956376088301852, + "predicted_energy_profile": [ + 2.4321671731479544, + 3.06272903285298, + 3.242889564197273, + 2.7924882358365406, + 0.0, + 1.0809631880657575, + 2.522247438820101, + 2.522247438820101, + 2.702407970164394, + 2.7924882358365406 + ], + "reference_energy_profile": [ + 2.6379794580861926, + 2.870762585196644, + 4.1523652342148125, + 3.5770099030341953, + 0.0, + 1.6842851710971445, + 3.026280317688361, + 2.6317855794914067, + 3.243835470872, + 3.3791783722117543 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2ggd", + "mae": 0.231942113276728, + "rmse": 0.27452869422639575, + "spearman_correlation": 0.42658598213890986, + "spearman_p_value": 0.2189173133795174, + "predicted_energy_profile": [ + 0.6305618597050252, + 0.5404815940328788, + 0.5404815940328788, + 0.5404815940328788, + 0.0, + 0.9008026567214646, + 0.9908829223936111, + 0.5404815940328788, + 0.7206421253771718, + 0.7206421253771718 + ], + "reference_energy_profile": [ + 0.9791985807241872, + 0.8274211579700932, + 0.8583020024234429, + 0.8935809665126726, + 0.0, + 1.125862204004079, + 0.5607427401700988, + 0.4957721148384735, + 0.7403501885710284, + 1.0139499204233289 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2gss", + "mae": 0.2250023595022584, + "rmse": 0.29053831988126816, + "spearman_correlation": 0.9878787878787878, + "spearman_p_value": 9.307459988955516e-08, + "predicted_energy_profile": [ + 1.53136451642649, + 1.6214447820986364, + 1.9817658447872222, + 2.6123277044922477, + 0.6305618597050252, + -0.09008026567214647, + 0.0, + 4.233772486590884, + 0.18016053134429294, + 1.4412842507543435 + ], + "reference_energy_profile": [ + 1.6638141239527613, + 1.7839322471991181, + 2.236856932286173, + 2.60153822414577, + 0.9380693663842976, + 0.19882507156580687, + 0.0, + 4.715679625747725, + 0.7484149667434394, + 1.398652714677155 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2h03", + "mae": 0.6908758851623213, + "rmse": 0.9461221576119183, + "spearman_correlation": 0.8997002046464955, + "spearman_p_value": 0.00039167359562948404, + "predicted_energy_profile": [ + 7.927063379148889, + 8.37746470750962, + 5.765137003017374, + 7.026260722427424, + 0.0, + 9.45842789557538, + 7.927063379148889, + 12.431076662756212, + 5.85521726868952, + 6.305618597050253 + ], + "reference_energy_profile": [ + 7.76838898146525, + 8.316796387312934, + 7.346939076902345, + 6.371210467768833, + 0.0, + 10.523024802329019, + 7.787641973001882, + 10.969950575614348, + 7.4926662114448845, + 6.1556481346488 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2h42", + "mae": 1.1172500462541977, + "rmse": 1.4482701575194314, + "spearman_correlation": 0.6261427099904666, + "spearman_p_value": 0.05277824501366537, + "predicted_energy_profile": [ + 1.7115250477707828, + 1.4412842507543435, + 3.242889564197273, + 2.2520066418036615, + 1.351203985082197, + 3.1528092985251264, + 0.0, + 1.171043453737904, + 0.7206421253771718, + 0.0 + ], + "reference_energy_profile": [ + 2.348337687784806, + 2.6278192652389407, + 4.7325031366199255, + 2.609215296804905, + 1.9096523518674076, + 4.846665431978181, + 2.422792168101296, + 1.1298989614006132, + 3.5067315453197807, + 0.0 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2hb1", + "mae": 0.061356721445880225, + "rmse": 0.08499735364382305, + "spearman_correlation": 0.9599777839137625, + "spearman_p_value": 1.069474667381244e-05, + "predicted_energy_profile": [ + 0.7206421253771718, + 0.0, + 0.0, + 0.3603210626885859, + 0.18016053134429294, + 0.3603210626885859, + 0.18016053134429294, + 0.18016053134429294, + 0.5404815940328788, + 0.5404815940328788 + ], + "reference_energy_profile": [ + 0.5096235005185008, + 0.040459901094436646, + 0.0, + 0.3266885522753, + 0.28060313407331705, + 0.35015245946124196, + 0.2732257186435163, + 0.11803436046466231, + 0.5208348357118666, + 0.4974747383967042 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2hd6", + "mae": 0.18008041692576318, + "rmse": 0.22211800647545907, + "spearman_correlation": 0.8263420298865803, + "spearman_p_value": 0.003208201430471871, + "predicted_energy_profile": [ + 0.18016053134429294, + 0.2702407970164394, + 0.18016053134429294, + -0.09008026567214647, + 0.0, + 0.09008026567214647, + -0.18016053134429294, + 0.09008026567214647, + 0.09008026567214647, + 0.18016053134429294 + ], + "reference_energy_profile": [ + 0.6449712931644171, + 0.3717834736453369, + 0.43946570227853954, + 0.1230122948763892, + 0.0, + 0.08816020656377077, + 0.019613077864050865, + 0.2059626568807289, + 0.2788917081197724, + 0.43582602869719267 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2i0a", + "mae": 1.4454012314871183, + "rmse": 1.9167402244857301, + "spearman_correlation": 0.9757575757575757, + "spearman_p_value": 1.467546187404219e-06, + "predicted_energy_profile": [ + 4.684173814951616, + 10.989792412001869, + 3.7833711582301515, + 9.548508161247526, + 7.026260722427424, + 12.431076662756212, + 3.4230500955415657, + 0.0, + 7.746902847804596, + 5.584976471673081 + ], + "reference_energy_profile": [ + 4.920989606762305, + 13.825805210974067, + 4.101655135164037, + 9.887993206968531, + 9.412282783305272, + 16.376368844415992, + 4.2121894103474915, + 0.0, + 9.387932889396325, + 7.5469075741712 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2iko", + "mae": 0.06790963251484276, + "rmse": 0.11034300820043189, + "spearman_correlation": 0.7853554716071041, + "spearman_p_value": 0.007101996086144886, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.5404815940328788, + 0.2702407970164394, + 0.0, + 0.2702407970164394, + 0.3603210626885859, + 0.5404815940328788, + 0.2702407970164394, + 0.09008026567214647 + ], + "reference_energy_profile": [ + 0.11948968947399408, + 0.0966561590321362, + 0.5816771797835827, + 0.3139562027063221, + 0.0, + 0.4228711168980226, + 0.2707902187248692, + 0.5301192750921473, + 0.25722614966798574, + 0.38274215208366513 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2iuz", + "mae": 0.20940789640272772, + "rmse": 0.306327722903832, + "spearman_correlation": 0.9284518434788037, + "spearman_p_value": 0.00010509632545179786, + "predicted_energy_profile": [ + 0.09008026567214647, + 0.09008026567214647, + 0.0, + 2.522247438820101, + 2.342086907475808, + 0.09008026567214647, + 0.09008026567214647, + 1.2611237194100504, + 2.522247438820101, + 2.6123277044922477 + ], + "reference_energy_profile": [ + 0.19118198996875435, + 0.1499453290598467, + 0.0, + 3.2756598461419344, + 2.7132022448349744, + 0.11926635261625051, + 0.008251291583292186, + 1.5336489980109036, + 2.5813820206094533, + 2.9782372147310525 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2izl", + "mae": 0.4970225117207005, + "rmse": 0.594933692916028, + "spearman_correlation": 0.9636363636363635, + "spearman_p_value": 7.3209748095299185e-06, + "predicted_energy_profile": [ + 0.0, + 1.171043453737904, + 0.18016053134429294, + 0.3152809298525126, + 0.765682258213245, + 0.9458427895575379, + 0.7206421253771718, + 1.3962441179182703, + 1.0359230552296843, + 4.999454744804129 + ], + "reference_energy_profile": [ + 0.0, + 1.7731067187851295, + 0.21490329632069916, + 0.34581956383772194, + 1.590735909412615, + 1.8648802704410627, + 1.4172335150651634, + 2.0139990540919825, + 1.5936549472389743, + 5.686165848048404 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2j34", + "mae": 0.4583155248745149, + "rmse": 0.519523968260271, + "spearman_correlation": 0.9272727272727272, + "spearman_p_value": 0.00011203450639397586, + "predicted_energy_profile": [ + 1.2611237194100504, + 2.342086907475808, + 1.6214447820986364, + 1.8016053134429293, + 4.32385275226303, + 0.0, + 2.522247438820101, + 3.4230500955415657, + 3.242889564197273, + 2.882568501508687 + ], + "reference_energy_profile": [ + 0.5833019805140793, + 1.9415938395541161, + 1.3192878440022469, + 2.2530796842183918, + 4.706597222248092, + 0.0, + 3.334506571292877, + 3.652085268171504, + 3.7570078761782497, + 2.069516455521807 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2j47", + "mae": 0.7483928856744491, + "rmse": 0.9553796487214957, + "spearman_correlation": 0.41337576970244394, + "spearman_p_value": 0.23506197663269432, + "predicted_energy_profile": [ + 4.143692220918737, + -0.2702407970164394, + -0.5404815940328788, + 0.2702407970164394, + 0.0, + 0.4504013283607323, + 1.2611237194100504, + -0.2702407970164394, + -0.4504013283607323, + -1.2611237194100504 + ], + "reference_energy_profile": [ + 4.186408219393343, + 0.49973627529107034, + 0.7461527078412473, + 1.1518594584194943, + 0.0, + 0.5404546391218901, + 0.8977136265020818, + 0.9615202450659126, + 0.47224684606771916, + 0.6339864830952138 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_2j4i", + "mae": 1.4048905749668545, + "rmse": 1.9866442900779424, + "spearman_correlation": 0.737818594316116, + "spearman_p_value": 0.014852205878990636, + "predicted_energy_profile": [ + 3.9635316895744443, + 3.9635316895744443, + 5.404815940328788, + 0.0, + 4.143692220918737, + 6.485779128394546, + 1.4412842507543435, + 3.6032106268858586, + 4.143692220918737, + 10.269150286624697 + ], + "reference_energy_profile": [ + 7.012857041321695, + 4.129580659093335, + 8.427003525430337, + 0.0, + 7.089930588612333, + 6.4910993105731905, + 1.0733791415113956, + 7.006468122592196, + 4.594286068575457, + 10.907179127447307 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_3cbs", + "mae": 0.5351844904353655, + "rmse": 0.6349070333118334, + "spearman_correlation": 0.8666666666666665, + "spearman_p_value": 0.0011735381801554685, + "predicted_energy_profile": [ + -0.09008026567214647, + 0.0, + 0.7206421253771718, + -0.3152809298525126, + 0.045040132836073235, + 0.4053611955246591, + 0.585521726868952, + 0.22520066418036616, + -0.4504013283607323, + 1.2611237194100504 + ], + "reference_energy_profile": [ + 0.18767815071623772, + 0.0, + 1.6848278029356152, + 0.010103588923811913, + 0.7686169985681772, + 1.013058137265034, + 0.8364750522887334, + 1.439457872416824, + 0.03975425683893263, + 1.75900008471217 + ], + "failed": false + }, + { + "molecule_name": "omegapdb_6prc", + "mae": 0.607654606646739, + "rmse": 0.7901728123658905, + "spearman_correlation": 0.9030303030303028, + "spearman_p_value": 0.0003436121977632824, + "predicted_energy_profile": [ + 0.4053611955246591, + 2.342086907475808, + 2.161926376131515, + 2.0718461104593686, + 0.0, + 2.3871270403118814, + 1.7115250477707828, + 2.477207305984028, + 0.7206421253771718, + 1.5764046492625632 + ], + "reference_energy_profile": [ + 1.1411272869445384, + 2.1458915405673906, + 2.065078561892733, + 1.9879578012041748, + 0.0, + 3.792194176930934, + 1.004992515197955, + 3.9105447315378115, + 1.667749670217745, + 2.048208494321443 + ], + "failed": false } ], - "avg_mae": 1.7578044584091754, - "avg_rmse": 2.2765275586688514 + "avg_mae": 0.3922986673113905, + "avg_rmse": 0.48608155405000564 } \ No newline at end of file