molssiai-hub/liquid-electrolytes · Datasets at Hugging Face

id int64	positions list	atomicNumbers list	elements list	charge int64	multiplicity int64	totalEnergy float64	gradient list	dipoleMoment list	atomizationEnergy float64
0	[ [ -0.9714277386665344, 0.56951904296875, 1.1032522916793823 ], [ -0.2717927396297455, 1.0743870735168457, -0.03295067325234413 ], [ 0.4464282691478729, 0.045661065727472305, -0.56782066822052 ], [ 0.22332225739955902, -1.0471138954162598, 0.044336326420307...	[ 6, 8, 6, 8, 6, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "O", "H", "H" ]	0	1	-341.365486	[ [ -0.10185397416353226, 0.1174161434173584, -0.0037562192883342505 ], [ 0.05161228030920029, -0.021420234814286232, -0.0743783488869667 ], [ 0.09550163149833679, -0.06375114619731903, -0.015527772717177868 ], [ 0.0476410873234272, 0.10103901475667953, -0.1...	[ -0.48487669229507446, -0.1025281623005867, 0.9352725744247437 ]	0.021488
1	[ [ -1.0241148471832275, 1.1243339776992798, 0.39561185240745544 ], [ 0.16722813248634338, 1.019299864768982, -0.3150721490383148 ], [ 0.5406011343002319, -0.22331808507442474, -0.43505212664604187 ], [ -0.17351986467838287, -1.0236791372299194, 0.3651688694...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-342.621578	[ [ 0.06155373156070709, 0.04099484905600548, -0.05210443213582039 ], [ -0.014667414128780365, -0.09338582307100296, 0.03769250959157944 ], [ -0.11099658161401749, 0.12288074195384979, 0.07837235927581787 ], [ -0.006402233615517616, 0.0256316140294075, 0.037...	[ -0.8882058262825012, 0.443616658449173, 0.6812015771865845 ]	-0.014309
2	[ [ 3.4156954288482666, 1.0855910778045654, -1.020544171333313 ], [ 2.31642746925354, 0.5405200719833374, -1.8025391101837158 ], [ 1.1782574653625488, 1.1532680988311768, -1.518990159034729 ], [ 1.4187793731689453, 2.1306209564208984, -0.5492381453514099 ]...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1, 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H", "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-685.258165	[ [ 0.008507512509822845, 0.050059158354997635, -0.019541660323739052 ], [ -0.032716117799282074, 0.012150811962783337, 0.010518459603190422 ], [ 0.057023871690034866, -0.0816926658153534, 0.029422318562865257 ], [ 0.012503786943852901, 0.05407038703560829, ...	[ 1.9551992416381836, 0.6556219458580017, -0.15730343759059906 ]	-0.043627
3	[ [ -1.5476385354995728, 2.9332315921783447, -0.3317202925682068 ], [ -0.7960315346717834, 2.1250035762786865, -1.3146573305130005 ], [ -1.4350745677947998, 0.9584234952926636, -1.5153002738952637 ], [ -2.519505500793457, 0.8417994976043701, -0.7628102898597...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1, 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H", "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-685.244618	[ [ 0.03312228247523308, 0.054981574416160583, 0.07280419021844864 ], [ 0.029994694516062737, -0.02138911560177803, -0.009682070463895798 ], [ -0.0489504300057888, 0.023158514872193336, 0.015774983912706375 ], [ 0.040946733206510544, -0.00608494458720088, -0...	[ -1.6056689023971558, 0.8200438618659973, 0.6407720446586609 ]	-0.03008
4	[ [ -1.863815188407898, -2.7275288105010986, -2.770874261856079 ], [ -1.7523281574249268, -2.4328577518463135, -1.317737102508545 ], [ -1.9742321968078613, -3.494518756866455, -0.5237401723861694 ], [ -2.384129047393799, -4.446226596832275, -1.30561316013336...	[ 6, 8, 6, 8, 6, 6, 1, 8, 1, 1, 1, 1, 1, 6, 8, 8, 8, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "O", "C", "O", "C", "C", "H", "O", "H", "H", "H", "H", "H", "C", "O", "O", "O", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]	0	1	-804.399527	[ [ -0.05320055037736893, 0.14297844469547272, -0.026123231276869774 ], [ -0.07349113374948502, -0.06966470927000046, 0.09599025547504425 ], [ 0.002803158713504672, -0.13778851926326752, -0.08828351646661758 ], [ -0.025532782077789307, 0.13068024814128876, -...	[ -0.42680343985557556, 0.04852514714002609, -1.4479854106903076 ]	-0.08286
5	[ [ -0.07656872272491455, -0.04816826432943344, 0.059338416904211044 ], [ 0.459796279668808, 0.4059927463531494, 1.3969264030456543 ], [ -0.4612507224082947, -0.48432227969169617, -1.5013716220855713 ], [ 0.43814027309417725, -1.4455232620239258, 0.374325424...	[ 15, 9, 9, 9, 9, 9, 9 ]	[ "P", "F", "F", "F", "F", "F", "F" ]	-1	1	-940.994581	[ [ -0.15787097811698914, -0.11695728451013565, 0.22872430086135864 ], [ 0.039897870272397995, -0.08091574162244797, -0.18593931198120117 ], [ -0.025132859125733376, 0.05825534462928772, -0.014817162416875362 ], [ 0.028097284957766533, 0.14548414945602417, -...	[ -0.3546425998210907, -0.18099473416805267, 0.30689603090286255 ]	-0.002518
6	[ [ 0.12670396268367767, 1.5290648937225342, 0.4521463215351105 ], [ -0.8280700445175171, 0.6957919001579285, -0.22149568796157837 ], [ -0.441150039434433, -0.6115540862083435, -0.2066366821527481 ], [ 0.8535839915275574, -0.6651421189308167, 0.1887253224849...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-342.630683	[ [ -0.01557912863790989, 0.04430531710386276, 0.0382707454264164 ], [ 0.02532307617366314, 0.013376615941524506, 0.010180874727666378 ], [ -0.01327779982239008, -0.022919610142707825, 0.011847221292555332 ], [ -0.0034100182820111513, 0.018983623012900352, 0...	[ 0.6261992454528809, 0.8838689923286438, 0.3303217589855194 ]	-0.023414
7	[ [ -1.6093543767929077, 0.3748587965965271, 0.6667793393135071 ], [ -1.2874013185501099, 1.1844557523727417, 1.4016753435134888 ], [ -1.8526983261108398, -0.8824442028999329, 0.7255913019180298 ], [ -1.7870343923568726, 0.5881547927856445, -0.71600067615509...	[ 6, 8, 8, 8, 6, 6, 6, 1, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 8, 6, 8, 6, 8, 9, 1, 1, 1 ]	[ "C", "O", "O", "O", "C", "C", "C", "H", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C", "O", "C", "O", "C", "O", "F", "H", "H", "H" ]	0	1	-864.401559	[ [ 0.053365688771009445, 0.05070411041378975, 0.28351446986198425 ], [ -0.056734099984169006, -0.13577571511268616, -0.17201808094978333 ], [ 0.027923570945858955, 0.11868616193532944, -0.08533619344234467 ], [ 0.03983142971992493, -0.020210353657603264, -0...	[ 0.7969949245452881, -0.6548601984977722, 0.7539510726928711 ]	-0.160856
8	[ [ -0.44346484541893005, -1.2800782918930054, -0.7691529393196106 ], [ 0.43662914633750916, -0.9779273271560669, 0.3417760729789734 ], [ 0.23385114967823029, 0.3580336570739746, 0.6314570903778076 ], [ -0.573732852935791, 0.9510906338691711, -0.250810921192...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-342.602674	[ [ 0.08165112137794495, 0.057050921022892, -0.12413111329078674 ], [ 0.05587681755423546, -0.04167627915740013, 0.013224177062511444 ], [ -0.2236088067293167, -0.02922532521188259, -0.04945918545126915 ], [ 0.00040089222602546215, 0.012161282822489738, -0.0...	[ -0.6352733373641968, -0.5055826306343079, -0.9177010655403137 ]	0.004595
9	[ [ -0.7313793897628784, -0.46657389402389526, 2.1275343894958496 ], [ 0.41716960072517395, 0.4472341239452362, 2.35139536857605 ], [ 0.5131856203079224, 1.3408170938491821, 1.4106073379516602 ], [ -0.7961413860321045, 1.657690167427063, 1.0031993389129639 ...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1, 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H", "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-685.228481	[ [ 0.01582425832748413, -0.12876386940479279, -0.05325205996632576 ], [ -0.006348173134028912, 0.12272407859563828, -0.03761973977088928 ], [ 0.0615537092089653, -0.0276041179895401, 0.010105517692863941 ], [ -0.003039357950910926, 0.05637335777282715, 0.02...	[ -0.3135142922401428, -0.002143984893336892, -0.37916454672813416 ]	-0.013943
10	[ [ 1.527117133140564, -0.2770799398422241, -0.259777307510376 ], [ 0.31919917464256287, -0.3181409537792206, -1.010494351387024 ], [ -0.7346088290214539, -0.04310695454478264, -0.2096773087978363 ], [ -0.3103528320789337, 0.28010204434394836, 1.035568714141...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-342.634957	[ [ -0.009711865335702896, -0.0035525080747902393, 0.004758185241371393 ], [ 0.008320408873260021, 0.000013477891116053797, 0.006734225898981094 ], [ 0.008273857645690441, 0.015776900574564934, -0.0030396291986107826 ], [ -0.007022473029792309, -0.00745967822149...	[ 1.0950590372085571, 0.09364981949329376, 0.3010806441307068 ]	-0.027688
11	[ [ -3.1649858951568604, -0.20158369839191437, -1.8776922225952148 ], [ -3.2133948802948, -1.2621116638183594, -2.8996663093566895 ], [ -3.9890899658203125, -2.3243408203125, -2.4636971950531006 ], [ -4.538090229034424, -2.058793783187866, -1.189537286758422...	[ 6, 8, 6, 8, 6, 1, 1, 8, 1, 1, 6, 8, 6, 8, 6, 1, 1, 8, 1, 1 ]	[ "C", "O", "C", "O", "C", "H", "H", "O", "H", "H", "C", "O", "C", "O", "C", "H", "H", "O", "H", "H" ]	0	1	-685.240115	[ [ 0.010732521302998066, 0.04468656703829765, 0.02624269388616085 ], [ 0.011942606419324875, -0.011338240467011929, -0.0321156270802021 ], [ -0.033197011798620224, -0.1749473512172699, -0.130735382437706 ], [ -0.0749906525015831, -0.033111393451690674, 0.05...	[ 0.2791079580783844, 1.3771435022354126, -0.5022946000099182 ]	-0.025577
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