chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
list
elements
list
elements_ratios
list
nelements
int32
nsites
int32
cell
list
positions
list
pbc
list
dimension_types
list
nperiodic_dimensions
int32
structure_hash
string
multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
list
atomization_energy
float64
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
float64
mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
string
property_object_id
string
configuration_metadata
string
configuration_metadata_id
string
configuration_labels
list
configuration_names
list
configuration_dataset_ids
list
configuration_last_modified
timestamp[ns]
configuration_hash
string
configuration_id
string
dataset_name
string
dataset_authors
list
dataset_description
string
dataset_elements
list
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
int64
dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
int64
dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
list
dataset_nperiodic_dimensions
list
dataset_publication_year
string
dataset_total_elements_ratios
list
dataset_license
string
dataset_links
string
dataset_doi
string
dataset_hash
string
dataset_id
string
dataset_extended_id
string
C34H61N8O13S
C34H61N8O13S
A61B34C13D8E
[ 16, 6, 6, 1, 1, 1, 1, 1, 1, 6, 6, 6, 8, 6, 8, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 8, 1, 6, 8, 6, 8, 6, 8, 6, 7, 6, 6, 6, 8, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 1, 6, 8, 8, 1, 6, 1, 1, 1, 6, 1, 1, 7, 1, 1, 1, 6, 1, 1, 1, 6, 8, 7, 1, 1, 6, 1, 1, 1, 6, 7, 6, 1, 7, 1, 6, 1, 6, 1, 1, 1, 6, 7, 6, 1, 7, 1, 6, 1, 6, 1, 1, 1, 6, 8, 8 ]
[ "C", "H", "N", "O", "S" ]
[ 0.2905982905982906, 0.5213675213675214, 0.06837606837606838, 0.1111111111111111, 0.008547008547008548 ]
5
117
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ -14.119553, -2.077617, 0.405228 ], [ -12.77645, -1.968836, 1.655257 ], [ -12.849908, -3.157184, 2.588998 ], [ -11.810768, -1.926356, 1.1343 ], [ -12.897849, -1.025587, 2.198004 ], [ -12.034766, -3.125687, 3.321496 ], [ -12.763127, -4.100343, 2.034287 ], [ -13.799928, -3.176197, 3.133083 ], [ -14.244853, -0.74001, 0.187365 ], [ -10.664244, -2.669568, -1.500543 ], [ -10.098464, -4.07498, -1.433166 ], [ -10.812656, -5.140221, -2.259464 ], [ -10.970102, -7.302026, -4.094397 ], [ -10.180018, -6.506825, -1.982197 ], [ -10.642387, -8.796776, -2.44679 ], [ -10.649894, -7.648051, -2.911654 ], [ -12.308315, -5.170251, -1.953526 ], [ -10.623773, -4.817763, -3.637406 ], [ -9.043099, -4.028302, -1.745294 ], [ -10.10569, -4.383751, -0.373281 ], [ -9.089603, -6.410342, -2.107112 ], [ -10.354535, -6.805185, -0.940522 ], [ -12.790645, -4.232081, -2.255494 ], [ -12.49468, -5.322021, -0.881435 ], [ -12.783389, -5.986758, -2.508133 ], [ -10.767714, -5.710657, -4.082417 ], [ -9.856194, -1.682072, -1.234718 ], [ -11.697445, -2.573393, -1.090633 ], [ -11.788912, 4.391994, -2.812332 ], [ -11.965849, 3.083606, -3.342916 ], [ -10.415578, 4.435112, -2.14287 ], [ -10.56529, 4.724808, -0.774099 ], [ -9.888163, 2.99309, -2.314991 ], [ -9.18871, 2.597284, -1.187835 ], [ -11.200409, 2.246217, -2.510443 ], [ -11.166297, 0.918468, -3.094569 ], [ -10.03589, 0.294794, -3.501976 ], [ -10.044598, -1.002132, -3.941608 ], [ -8.72525, -1.559188, -4.346951 ], [ -7.764392, -0.816434, -4.553446 ], [ -8.638919, -2.904469, -4.445811 ], [ -11.247665, -1.783112, -3.866712 ], [ -12.446663, -1.041879, -3.556415 ], [ -12.369072, 0.237417, -3.133787 ], [ -11.909264, 5.100902, -3.636929 ], [ -12.549498, 4.603903, -2.040736 ], [ -9.740072, 5.161103, -2.620472 ], [ -9.824714, 4.258015, -0.347172 ], [ -9.278358, 2.932507, -3.230794 ], [ -8.325545, 2.185864, -1.495729 ], [ -11.674075, 2.138005, -1.520902 ], [ -9.093684, 0.83974, -3.486495 ], [ -7.740476, -3.265496, -4.733769 ], [ -11.024784, -2.552329, -2.718131 ], [ -11.340646, -2.680824, -4.48154 ], [ -13.415301, -1.530702, -3.590554 ], [ -13.236052, 0.818235, -2.830772 ], [ -9.365623, -3.580675, -4.183102 ], [ -11.074932, 1.93174, 1.46429 ], [ -12.115812, 1.689327, 1.703604 ], [ -11.084187, 2.79905, 0.793325 ], [ -10.526495, 2.190559, 2.371226 ], [ -10.41797, 0.779644, 0.771045 ], [ -9.310592, 0.356229, 1.060722 ], [ -11.175403, 0.257162, -0.180306 ], [ -10.64006, -0.486855, -0.637653 ], [ -5.604, -3.079799, -1.504899 ], [ -6.478961, -3.745216, -1.512843 ], [ -5.275217, -2.963602, -0.465671 ], [ -4.804404, -3.568789, -2.068954 ], [ -5.935212, -1.736515, -2.116108 ], [ -5.100158, -1.029842, -2.062399 ], [ -6.224299, -1.80997, -3.169194 ], [ -7.062117, -1.065432, -1.413312 ], [ -7.983395, -1.530944, -1.525823 ], [ -6.873483, -1.021674, -0.392571 ], [ -7.141793, -0.073045, -1.774069 ], [ -6.7941, -3.520002, 2.548501 ], [ -6.25815, -4.232703, 1.911086 ], [ -7.601131, -4.051751, 3.059749 ], [ -6.079661, -3.143939, 3.284804 ], [ -7.265859, -2.380042, 1.700933 ], [ -6.468249, -1.525002, 1.300033 ], [ -8.563564, -2.383052, 1.360605 ], [ -8.953874, -1.570901, 0.878742 ], [ -9.195, -3.075077, 1.733114 ], [ -17.194904, 0.061101, -0.158993 ], [ -16.911348, -0.925008, -0.54809 ], [ -18.214194, 0.272752, -0.496488 ], [ -17.200179, -0.016145, 0.933736 ], [ -16.255162, 1.126469, -0.608949 ], [ -14.96246, 1.210725, -0.130775 ], [ -14.431964, 2.258538, -0.721218 ], [ -13.437148, 2.657688, -0.546439 ], [ -15.303665, 2.848258, -1.574732 ], [ -15.162007, 3.713834, -2.078976 ], [ -16.48192, 2.140598, -1.502329 ], [ -17.353087, 2.413449, -2.081901 ], [ -17.776981, 5.258091, 0.027088 ], [ -17.808633, 4.19161, 0.282208 ], [ -18.504035, 5.442761, -0.770098 ], [ -18.095313, 5.81328, 0.916805 ], [ -16.406046, 5.652386, -0.39261 ], [ -15.32162, 5.477396, 0.438798 ], [ -14.281981, 5.897027, -0.243255 ], [ -13.250318, 5.89622, 0.092292 ], [ -14.632582, 6.32946, -1.485836 ], [ -14.019085, 6.748773, -2.169903 ], [ -16.001057, 6.182764, -1.59099 ], [ -16.546641, 6.472773, -2.47809 ], [ -5.886001, 3.525097, -2.199 ], [ -6.534332, 3.945061, -1.420655 ], [ -6.272339, 3.883948, -3.16063 ], [ -4.864797, 3.887734, -2.060926 ], [ -5.946064, 2.006865, -2.162732 ], [ -4.912228, 1.343273, -2.062702 ], [ -7.135621, 1.513802, -2.249336 ] ]
[ false, false, false ]
[ 0, 0, 0 ]
0
12238727547979397004492906302391511359257462424160679309124907395938924335842445519483336949833142286297094110855618815548116124833609880366687939870127871
1
Gaussian 09
DFT-RM06
null
[ [ 0.00005430170284754756, 0.00010315266658350418, 0.0007354898255951446 ], [ 0.0000781101199104401, 0.000019900339964016014, 0.000027407961759226184 ], [ 0.09050998574657151, -0.03799890211924867, -0.01949287150439104 ], [ -0.00010860340569509512, 0.00001660932767022525, -0.00002139157990963995 ], [ -0.00002473401427052119, -0.000013883958114429775, 0.000021185891641278028 ], [ 0.0000021083047507097067, 0.000004936518440686142, -0.0000111585885586343 ], [ -0.000018769054488025436, 0.000008381796935748345, 0.000011210010625724782 ], [ -0.000005605005312862391, -8.227530734476904e-7, 0.000008330374868657864 ], [ 0.0001522607406549132, -0.00015334060406381328, -0.0009571703568222068 ], [ 0.00017180112614929583, 0.000001954038549438265, 0.00007106529671904426 ], [ -0.000026482364551597536, -0.00002972195477829781, -0.00006134652603894342 ], [ 0.00001182707543081055, 0.00004077769920275115, -0.000010438679619367572 ], [ 0.0000459713279788897, -0.00002848782516812628, 0.000007301933526848251 ], [ -0.00001614652906641092, -0.0000473083017232422, 0.000022060066781816197 ], [ -0.000034452784950622034, -0.00004607417211307066, 0.000017894879347487263 ], [ -0.000019643229628563605, 0.00007265938079884916, -0.000008896017606653151 ], [ 0.000007301933526848251, -0.000030030487180840702, 0.000026173832149054652 ], [ -0.000007250511459757772, 0.000014295334651153619, 0.00002385983912998302 ], [ 0.000025145390807245036, 0.000005964959782495755, 0.00004735972379033267 ], [ -0.000012135607833353433, -0.00000632491425212912, 0.000008638907271200748 ], [ 0.000002468259220343071, 0.000026328098350326092, -0.000043965867362360954 ], [ 0.000033321499474631456, -0.0000029824798912478777, -0.0000020568826836192257 ], [ -0.000016352217334772848, 0.000013009782973891602, -6.684868721762485e-7 ], [ -1.028441341809613e-7, 0.000009513082411738919, -0.000018871898622206397 ], [ -5.142206709048065e-8, 0.000005039362574867104, 0.0000011312854759905741 ], [ 0.000004627986038143258, -0.000004473719836871816, -0.000011621387162448627 ], [ -0.0000746648414153779, -0.00004185756261165124, -0.0000616550584414863 ], [ -0.00001599226286513948, -0.00000966734861301036, 0.000015375198060053714 ], [ -0.09871134264889936, 0.10655073962097732, -0.11161787011207329 ], [ 0.000035121271822798284, 0.000005142206709048065, -0.00008006415845987837 ], [ 0.000023962683264163983, -0.000020054606165287454, 0.00006206643497821015 ], [ 0.00006808281682779638, -0.00004026347853184634, -0.000046896925186518346 ], [ -0.00012161318866898673, 0.00007610465929391135, 0.0000032910122937907615 ], [ -0.00004082912126984163, -0.0005127294309591825, 0.0003831458218911713 ], [ 0.0000028796357570669164, 0.00009801045987445612, -0.00002062024890328274 ], [ 0.00003841228411658904, -0.00001352400364479641, 0.0000042166095014194135 ], [ -0.00000390807709887653, 0.00003877223858622241, -0.00004242320534964654 ], [ 0.000014192490516972657, -0.0000191290089576588, -0.000017946301414577746 ], [ 0.000035429804225341164, -0.000013061205040982085, 0.000028282136899764357 ], [ 0.000016095106999320446, 0.000012032763699172472, 0.00004417155563072287 ], [ -0.00006468896039982466, -0.000027665072094678585, -0.0000284364031010358 ], [ -0.000011467120961177183, -0.00005928964335532418, 0.00005517587798808573 ], [ -0.00001882047655511592, 0.00003630397936587934, -0.00016753309458078595 ], [ -0.00009945027775298957, -0.00014953537109911773, 0.0002199321809459857 ], [ -0.000026070988014873684, 0.000025762455612330807, -0.000014963821523329869 ], [ 0.00010829487329255224, -0.00009646779786174168, -0.000018666210353844475 ], [ 0.000006890556990124407, -0.000010541523753548532, 0.000001799772348166823 ], [ -0.00001506666565751083, -0.0000019026164823477838, -0.000004627986038143258 ], [ -0.00001918043102474928, 0.000014449600852425062, -0.00002170011231218283 ], [ 0.00023376471699332503, 0.0007554930096933416, -0.0004793050873503701 ], [ -0.000037743797244412795, -0.00007636176962936376, 0.0000063763363192196 ], [ -0.0000047822522394147, -0.0000045251419039622965, 0.000009101705875015075 ], [ 0.000013112627108072565, 0.00000632491425212912, 0.0000011312854759905741 ], [ -0.00007605323722682088, 0.000036612511768422224, -0.000010695789954819975 ], [ -2.056882683619226e-7, 0.00001840910001839207, -0.00001933469722602072 ], [ 0.000015580886328415636, 0.00002370557292871158, -6.170648050857677e-7 ], [ 0.00004746256792451364, 0.00004406871149654191, -0.0001400222886873788 ], [ 0.00002730511762504522, 0.000026019565947783205, 0.000003856655031786048 ], [ -0.04867792848019715, 0.0323392351490691, 0.013244576132226737 ], [ 0.000008536063137019787, -0.000008124686600295943, 0.0000062220701179481585 ], [ -0.000001799772348166823, 0.0000175349248778539, -0.00001815198968293967 ], [ -3.5995446963336455e-7, 0.000005399317044500467, -0.000006633446654672004 ], [ 0.000015837996663868038, -0.000024888280471792634, -0.000005450739111590949 ], [ -0.000041806140544560764, 0.0000028796357570669164, 0.00005353037184119035 ], [ -0.00007157951738994905, -0.00008561774170565027, -0.00004653697071688499 ], [ 0.000021648690245092352, 0.00002380841706289254, 0.00004381160116108951 ], [ -0.1269865375696065, 0.056301661302897626, 0.03721255586930104 ], [ -0.000016969282139858615, -0.000009204550009196035, -0.00000241683715325259 ], [ 0.000002519681287433552, 8.741751405381709e-7, -0.00000786757626484354 ], [ -0.000014295334651153619, 0.0000014398178785334582, -6.170648050857677e-7 ], [ -0.000017894879347487263, 0.000014038224315701219, 2.571103354524032e-7 ], [ 0.0000095645044788294, 0.0000028796357570669164, 0.00000802184246611498 ], [ 0.00000473083017232422, 0.000013626847778977372, -0.000012546984370077278 ], [ 0.00003296154500499809, -0.000042834581886370377, -0.00004741114585742316 ], [ 0.000032704434669545695, 0.0000056564273799528715, 0.00004818247686378036 ], [ -0.00014177063896845515, -0.00002637952041741657, 0.00004525141903962297 ], [ -0.000013781113980248814, 0.000021185891641278028, -0.00011369419033705272 ], [ 0.11259807755495202, -0.1953317612057656, 0.1392897813416749 ], [ 0.000002313993019071629, -0.000004627986038143258, -0.000008176108667386424 ], [ 0.000009821614814281803, 0.00000807326453320546, -0.0000027767916228859547 ], [ 0.000010130147216824686, 0.00000401092123305749, 0.000002211148884890668 ], [ -0.00008212104114349758, -0.00004149760814201788, 0.0000015940840798049 ], [ 0.0001214075004006248, 0.00008474356656511211, -0.00004751398999160412 ], [ 0.000017637769012034862, 0.00003913219305585577, -0.000023345618459078215 ], [ -0.000019077586890568317, -0.000020208872366558894, -0.0000025711033545240325 ], [ 0.000016095106999320446, -0.0000010798634089000935, 0.000005553583245771909 ], [ 0.09426096843048663, 0.04127618472112627, -0.046102351405836246 ], [ 0.000004268031568509893, -0.000015426620127144193, -0.00000483367430650518 ], [ -0.000011621387162448627, 0.0000022625709519811483, -0.000005193628776138546 ], [ 0.000002211148884890668, -0.000001336973744352497, -0.00001352400364479641 ], [ 0.00001604368493222996, -0.00005085642435248536, -3.5995446963336455e-7 ], [ -0.00009991307635680389, 0.00021077905300388017, 0.00017941159207868698 ], [ 0.000016660749737315728, -0.0000286935134364882, 0.0001538034026676276 ], [ -0.00008587485204110268, 0.00007584754895845897, -0.00009605642132501785 ], [ 0.00011791079983847211, -0.000024425481867978307, -0.00004849100926632325 ], [ -0.00005183344362720449, 0.0001514379875814655, 0.00021910942787253804 ], [ -0.0000815553984055023, 0.00009975881015553247, 0.00015807143423613752 ], [ -0.000009873036881372283, 0.000015015243590420351, -0.00000236541508616211 ], [ 0.022833403248789935, 0.002058939566302845, 0.009282351596703932 ], [ 0.000042680315685098936, 0.00008407507969293585, -0.00019571238734636935 ], [ -0.000025659611478149845, 0.00005008509334612815, -0.000002159726817800187 ], [ 0.000024888280471792634, -0.00004504573077126104, 0.000042371783282556056 ], [ 0.00010855198362800466, -0.00010433537412658523, -0.000035841180762065 ], [ 0.0000031367460925193196, 0.00002555676734396888, -0.0001152882744168576 ], [ -0.00006134652603894342, -0.00006489464866818658, 0.00010994037943944763 ], [ -0.00010556950373675677, -0.000004422297769781336, -0.00000941023827755796 ], [ -0.00010299840038223273, 0.00004448008803326576, 0.00000473083017232422 ], [ -0.000040983387471113073, 0.00003260159053536473, -0.000015375198060053714 ], [ 9.770192747191324e-7, -0.00011641955989284816, -0.00003887508272040337 ], [ 0.000008227530734476903, 0.000012546984370077278, -4.113765367238452e-7 ], [ -0.0456564192400276, -0.005342958458969301, -0.02173739331082343 ], [ -0.000012135607833353433, 0.000008433219002838827, 0.000013215471242253525 ], [ -0.000017586346944944383, 0.000008844595539562672, -0.000010798634089000935 ], [ 0.000001954038549438265, 0.000003599544696333646, -0.000008998861740834114 ], [ -0.000028127870698492916, 0.000025916721813602244, -0.000006582024587581523 ], [ 0.000027253695557954744, -0.00003275585673663617, 0.000014963821523329869 ], [ -0.00004900522993722806, -0.00029634537264243996, 0.00022306892703850503 ] ]
null
[]
null
null
null
-85,581.867397
null
0.008129
0.265018
{"basis-set": "6-31g(d,p)", "hash": "4757803571009193531275489649243928904931807162916617456288637635932101156132409313309146208367886409961138735754135931498287744339099743244344286286910863", "id": "MD_4757803571009193531275489"}
MD_4757803571009193531275489
2024-08-16T15:04:05
6021704517910037619461403933218944088324058383422398961843977057354279906496685829971439284286875075126743710428768166894982673922801072065150249226255478
PO_6021704517910037619461403
null
null
null
[ "_0" ]
[ "DS_a0bxs66goqvv_0" ]
2023-12-02T06:38:43
2967588012490117763653248081239605027383900091988983631918173982697263176533568816486777680267447422452404981115521161014294519474108852747663445851950224
CO_2967588012490117763653248
TSFF_PLOS_2022
[ "Taylor R. Quinn", "Himani N. Patel", "Kevin H. Koh", "Brandon E. Haines", "Per-Ola Norrby", "Paul Helquist", "Olaf Wiest" ]
One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.
[ "C", "H", "N", "O", "S" ]
5
1
1
117
0
1
0
1
0
1
-85,581.867397
null
0
2023-12-02T01:38:43
[ [ 0, 0, 0 ] ]
[ 0 ]
2023
[ 0.2905982905982906, 0.5213675213675214, 0.06837606837606838, 0.1111111111111111, 0.008547008547008548 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1371/journal.pone.0264960', 'source-data': 'https://doi.org/10.1371/journal.pone.0264960.s001', 'other': None}
10.60732/e75f2602
1988878356543138842125705143639597061851349071300881577623580548730195489341607080509111805248044837503274193218100618257857414797624385172153766974401050
DS_a0bxs66goqvv_0
TSFF_PLOS_2022__Quinn-Patel-Koh-Haines-Norrby-Helquist-Wiest__DS_a0bxs66goqvv_0