COMP6v2 -- ColabFit
Collection
Datasets from COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 -- ColabFit format • 4 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000854136226192861984745 | 10008541362261928619847450473926950055793629551788798878755049730358358426679735898388901743985760926054706875352057440226014158349495969690094644741533342 | 2025-04-16T18:44:42 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -10,773.989071 | [
[
-0.7147978562007846,
-0.015871274206338173,
2.2479156685871877
],
[
1.0469244051514197,
-0.2566472027247398,
-0.9126606428686828
],
[
-2.149490366537717,
-1.2931125484999286,
0.40506636611118074
],
[
-0.4699153624755276,
-1.3863255918282527,
-0.248718625... | [] | null | null | null | null | null | null | 2.54097 | 1.286857 | null | CO_7545159505288965094659575 | 7545159505288965094659575653802432182126545485734725636432788431071821295822215558337832712199767387642119414451679939229485906040575735872448412947332645 | 3105864044229506149640423287237025602809070535256199804165102585661739824987529698149527731219561321377399135881728369465001519589032071115009885375211398 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.457688808441162,
0.7224209904670715,
-0.7002074122428894
],
[
2.1015169620513916,
-0.5473446846008301,
-0.161838099360466
],
[
1.205979347229004,
-0.47904887795448303,
0.8856901526451111
],
[
-0.22581659257411957,
-0.10940529406070709,
0.40047878026962... | [
false,
false,
false
] | C4H7N3O | C4H7N3O | A7B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.26666666666666666,
0.4666666666666667,
0.2,
0.06666666666666667
] | [
6,
8,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_015__ix_4166"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/4472/MD_1023068225164936761324472.json | null | {"cm5-atomic-charges": [-0.13985499739646912, -0.29097598791122437, -0.03491700068116188, 0.07722999900579453, 0.013218999840319157, -0.31676000356674194, -0.11094299703836441, -0.2254360020160675, 0.09276200085878372, 0.1203169971704483, 0.08887699991464615, 0.11768999695777893, 0.09852399677038193, 0.1407890021800995... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000822183056145568089243 | 10008221830561455680892432568329666759303578956488368525795116249058346842030027724735593490902078012013873472654692416608563062186469101139910918028781973 | 2025-04-17T18:26:41 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -10,804.095167 | [
[
2.4381986928886716,
5.36008055996725,
6.090246459633396
],
[
1.2098250779364406,
-2.4244709224476764,
-1.227907412885668
],
[
4.0721334371041555,
4.576408571066492,
-1.6513160020844
],
[
-3.476069512702213,
-1.0270124374343295,
2.9529070621401643
],
... | [] | null | null | null | null | null | null | 8.471504 | 4.200344 | null | CO_1329202708214545476259251 | 1329202708214545476259251362835940183454898368837258562793975107777169898357906072011471409148094409366925783402150406372073039403936611787802130510431228 | 451166367667148748300764887535452465561720288925249813042790374621165043269878844037683388481294470410778260837900573014969031997887196107187886542444835 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.967317581176758,
0.12234679609537125,
-0.23305337131023407
],
[
-1.4705538749694824,
0.10795500129461288,
0.07783003151416779
],
[
-1.164517879486084,
-1.2770617008209229,
0.6047546863555908
],
[
-0.5307262539863586,
1.0789299011230469,
-0.44020310044... | [
false,
false,
false
] | C4H9N3O | C4H9N3O | A9B4C3D | [
"C",
"H",
"N",
"O"
] | [
0.23529411764705882,
0.5294117647058824,
0.17647058823529413,
0.058823529411764705
] | [
6,
6,
7,
6,
6,
8,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_017__ix_7119"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/8786/MD_1182258665296167483568786.json | null | {"cm5-atomic-charges": [-0.2578890025615692, 0.11944500356912613, -0.6696029901504517, -0.14910200238227844, 0.23819500207901, -0.41055598855018616, -0.36796700954437256, -0.5312190055847168, 0.10378900170326233, 0.11258099973201752, 0.10444799810647964, 0.33532100915908813, 0.30683401226997375, 0.12377399951219559, 0.... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000803128059171807367704 | 10008031280591718073677046243673491201500935390078547332998086522986407649660940048382209057208979527617199333445596517866822199227399211365894884437260458 | 2025-04-16T21:52:07 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -25,430.188389 | [
[
-0.31471105325871807,
0.9090607803360025,
6.49417147205509
],
[
0.8274376582460673,
-3.3840980529597267,
-9.07507665506207
],
[
4.908058172697453,
-3.325465261547604,
3.7314407926478017
],
[
-0.6475552786783143,
-2.4625648721310482,
2.381975068320198
]... | [] | null | null | null | null | null | null | 9.720792 | 3.54928 | null | CO_7951832814716867714018826 | 7951832814716867714018826062357908316525489673354588799874278491423035476166597991794101388515566559220772618275788863460152910745502633593890326039830397 | 8793944396615268055691023302275035572001628324608552695549880125801448842989088068680144535684187070408037794232366811903582923597369818142361750765037388 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.526489019393921,
2.705592155456543,
0.5636821389198303
],
[
1.6795165538787842,
1.8173519372940063,
-0.31125661730766296
],
[
2.264600992202759,
0.6838036179542542,
0.26073431968688965
],
[
2.5763602256774902,
-0.3384351134300232,
-0.798910915851593
... | [
false,
false,
false
] | C9H11FN2O5 | C9FH11N2O5 | A11B9C5D2E | [
"C",
"F",
"H",
"N",
"O"
] | [
0.32142857142857145,
0.03571428571428571,
0.39285714285714285,
0.07142857142857142,
0.17857142857142858
] | [
8,
6,
6,
6,
8,
6,
6,
8,
7,
6,
8,
7,
6,
6,
9,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_028__ix_156"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/2843/MD_6810780047088057820352843.json | null | {"cm5-atomic-charges": [-0.4561989903450012, -0.060210999101400375, -0.012887000106275082, -0.00936300028115511, -0.40977001190185547, -0.17250099778175354, 0.12231700122356415, -0.25172799825668335, -0.3209249973297119, 0.3713589906692505, -0.33219701051712036, -0.40907999873161316, 0.013031999580562115, 0.02034099958... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000806066666458564482686 | 10008060666664585644826867708834332994806011770218646922407760055295819322930415485175464448086901471232352155223748838424633794371560345106325255724379063 | 2025-04-16T21:43:16 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -13,675.175305 | [
[
1.8412818386784962,
-2.3569398450162176,
-0.9347828888765637
],
[
-3.9233222240346457,
2.645243906561463,
-0.02208235362214338
],
[
-2.8395016608107504,
-2.8744630651014416,
-0.03139495594722376
],
[
-1.99479541779796,
-1.3350679974921928,
4.304029380112... | [] | null | null | null | null | null | null | 6.466758 | 3.158055 | null | CO_1060416973574071824060595 | 10604169735740718240605955185852262523238121784302711449250745701532988883666383223151463282568112404074291190358248219887168364849982159964535302071026815 | 3401755331011241843165286063197973673787265144066735870597076226215338076610181174479585696948708100736373100949708162200937583206267117013708753927728507 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0284581184387207,
2.0389208793640137,
0.29500812292099
],
[
-1.1655546426773071,
0.6904280781745911,
0.32909905910491943
],
[
-2.0214149951934814,
-0.47889474034309387,
0.39209383726119995
],
[
-2.5850486755371094,
-0.9307336807250977,
-0.982701122760... | [
false,
false,
false
] | C9H16O2 | C9H16O2 | A16B9C2 | [
"C",
"H",
"O"
] | [
0.3333333333333333,
0.5925925925925926,
0.07407407407407407
] | [
6,
6,
6,
8,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_027__ix_2800"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/5783/MD_1198516372551965320145783.json | null | {"cm5-atomic-charges": [-0.23873800039291382, -0.07221899926662445, -0.08141700178384781, -0.4330039918422699, 0.10351300239562988, -0.22921499609947205, -0.05062200129032135, -0.16506600379943848, -0.035064999014139175, -0.14510799944400787, -0.27700600028038025, 0.08900199830532074, 0.09931299835443497, 0.10166700184... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000859649289240284669417 | 10008596492892402846694174642440977812550027252437664204635771508494817919061390790809813313311731771321012445272573572732560541507236151589464033966622987 | 2025-04-16T20:33:11 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -16,994.726015 | [
[
-3.850104069338926,
-5.498940452212583,
3.2755766732800238
],
[
2.8539345631445516,
0.17034145645318338,
-3.5954959051048156
],
[
-0.6532585751925533,
-2.1259649526660898,
-0.22399853676806178
],
[
-5.589396831266473,
2.0241646274367633,
4.94289793261330... | [] | null | null | null | null | null | null | 7.73116 | 3.503252 | null | CO_1506765345820541960374702 | 1506765345820541960374702643433348481207551218120363624426755742802022008854337275229205627466563871030230658145100762377654705040918007322300538747878279 | 10207779959986847324579108007005672332100745195612588035894108891835039082434284183214660761250678981073793122796601299215818520711217994000531140638722847 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.153643012046814,
-2.440692186355591,
0.10166464745998383
],
[
-1.54207444190979,
-0.9142606258392334,
0.747513473033905
],
[
-1.4818302392959595,
-0.3125718832015991,
1.787850022315979
],
[
-1.4908394813537598,
-0.10873104631900787,
-0.629658877849578... | [
false,
false,
false
] | C8H9N3O2 | C8H9N3O2 | A9B8C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.36363636363636365,
0.4090909090909091,
0.13636363636363635,
0.09090909090909091
] | [
6,
6,
8,
6,
6,
6,
6,
7,
6,
7,
7,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_022__ix_6886"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/9807/MD_1221013461001754443019807.json | null | {"cm5-atomic-charges": [-0.22059300541877747, 0.2231229990720749, -0.2563660144805908, 0.030983999371528625, -0.1713699996471405, 0.0966930016875267, -0.011746999807655811, -0.4325129985809326, 0.14567099511623383, -0.180185005068779, -0.2973310053348541, 0.21915200352668762, -0.2316109985113144, 0.06366699934005737, 0... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000869368046553910770495 | 10008693680465539107704954445967657800086160322322592796440289116220042820520401902624142867395889768568937973035757467714248890449572433118303029845249782 | 2025-04-16T21:57:13 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -23,467.846476 | [
[
-4.7944423265995715,
-0.5631845142717453,
1.1824370496824848
],
[
0.20495894928788944,
2.8911559171790917,
0.6351823731472238
],
[
-1.4479367443879503,
2.5206259349814366,
-0.5998932386366592
],
[
-0.8416960515871332,
-0.7632901697858592,
-0.853617605802... | [] | null | null | null | null | null | null | 4.970112 | 2.513093 | null | CO_8528185427087533448571515 | 8528185427087533448571515129435468645750436115623208591025151034995635220974666188785988915920552233086768151218696276079724110324179101139025589056196054 | 8271518430980652205860944170446580935843744240789010265780367704490715166059173065254375860782321432340397187837778533416172197352097557293182805829794052 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1628305912017822,
-2.1251940727233887,
0.5596949458122253
],
[
-1.2589668035507202,
-1.3938279151916504,
-0.2685599625110626
],
[
0.19511565566062927,
-1.3075941801071167,
0.31223297119140625
],
[
0.9641122221946716,
-0.2125668227672577,
-0.4768282771... | [
false,
false,
false
] | C6H10FNOS | C6FH10NOS | A10B6CDEF | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.3,
0.05,
0.5,
0.05,
0.05,
0.05
] | [
7,
6,
6,
6,
16,
6,
8,
6,
9,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_020__ix_7643"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/5285/MD_4386819187405291610415285.json | null | {"cm5-atomic-charges": [-0.6276909708976746, 0.011374999769032001, -0.1738719940185547, -0.08462099730968475, -0.15806899964809418, 0.0043310001492500305, -0.42802000045776367, 0.040522001683712006, -0.05760199949145317, -0.1458519995212555, 0.26655200123786926, 0.25727900862693787, 0.11730299890041351, 0.1003210023045... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000896341636458164826895 | 10008963416364581648268954160249076805517286205496343230159844865584737671837703356690330413874191744532199793427690495832556316479836319518271473595704467 | 2025-04-16T17:13:54 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -20,363.819099 | [
[
1.48374661819313,
-0.7308056983926332,
0.4081817799210721
],
[
0.11378594548202937,
0.6293300115886532,
0.5129916123264475
],
[
0.6805282029216675,
1.6715920919635028,
3.2571511998234435
],
[
0.7949708252871927,
-1.1771858647613904,
-0.5004958459767715
... | [] | null | null | null | null | null | null | 5.137093 | 1.89148 | null | CO_1156409675794858702565232 | 11564096757948587025652323185271641963583251908350267892177973120909651259482560505531235500754730732536639530173513291596867787229626238721058629253009046 | 2062219699870318136191352354128214952420700791331270655455652997527327102319215772035620541475119344426002193997747757335627005043326751764023296238324793 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4357430934906006,
1.9030905961990356,
-0.14686840772628784
],
[
-2.2424914836883545,
0.2507072389125824,
-0.33544090390205383
],
[
-3.3923184871673584,
-0.5305812358856201,
0.22143276035785675
],
[
-0.9776736497879028,
-0.02984483167529106,
0.45585247... | [
false,
false,
false
] | C7H14OS | C7H14OS | A14B7CD | [
"C",
"H",
"O",
"S"
] | [
0.30434782608695654,
0.6086956521739131,
0.043478260869565216,
0.043478260869565216
] | [
6,
6,
8,
6,
6,
6,
6,
6,
16,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_023__ix_1291"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/9903/MD_9369451874103490921779903.json | null | {"cm5-atomic-charges": [-0.22855199873447418, 0.016762999817728996, -0.41892901062965393, -0.1392039954662323, -0.03332500159740448, -0.22113899886608124, -0.15742799639701843, -0.190871000289917, -0.14247000217437744, 0.08815599977970123, 0.08242899924516678, 0.07853800058364868, 0.10691200196743011, 0.290120989084243... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000815261473800305348976 | 10008152614738003053489763696272947330543973474502174966282820439734832117702034700176127574109661571367336664236588690914024160534434887616832642660859942 | 2025-04-16T16:09:58 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -11,680.284657 | [
[
3.9424698595965095,
-4.860169215211571,
0.892835954990538
],
[
4.721450430441049,
3.310498948630142,
-1.6211006544482922
],
[
-1.3886453500563967,
-0.6603747711205256,
-1.1962763274670807
],
[
0.6684707618026547,
3.7855401009503695,
2.491029250361688
]... | [] | null | null | null | null | null | null | 15.318163 | 6.749513 | null | CO_6124278983814389170301129 | 6124278983814389170301129029943770714197054487948325927827257876359639824715997829014005179825244487515585921604710900956237599932899281895285058704086753 | 4702968243492515829387519248211488407491530932133019184939188156366683734464859949564912261117451668324267760830615135650030340294844210463016911050954117 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9578632116317749,
1.9801357984542847,
-0.10044166445732117
],
[
0.7413939833641052,
0.62101149559021,
0.14405155181884766
],
[
1.779101014137268,
-0.18393555283546448,
-0.1346127837896347
],
[
1.1351921558380127,
-1.5011337995529175,
-0.273583292961120... | [
false,
false,
false
] | C3HN3O2 | C3HN3O2 | A3B3C2D | [
"C",
"H",
"N",
"O"
] | [
0.3333333333333333,
0.1111111111111111,
0.3333333333333333,
0.2222222222222222
] | [
8,
6,
7,
8,
7,
6,
6,
7,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_009__ix_222"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/1727/MD_3575810642887636432931727.json | null | {"cm5-atomic-charges": [-0.39311400055885315, 0.2561039924621582, -0.23427200317382812, 0.1212339997291565, -0.14515100419521332, 0.09731300175189972, 0.145796000957489, -0.2533299922943115, 0.4053939878940582, -2.5999999706982635e-05], "hirshfeld-atomic-charges": [-0.17444799840450287, 0.15218399465084076, -0.12180399... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000811175137172788835711 | 10008111751371727888357111673278728944690555533169678692835793406693961632847849330371772499286885300847413061490918668803593123676653859710417798809509049 | 2025-04-16T16:23:19 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -9,933.506898 | [
[
-1.088832007356248,
0.6166918199501055,
0.5026844310207164
],
[
-0.7346864073757187,
0.5741998178944971,
1.081203587239899
],
[
0.22941439776159187,
-0.8559191173743402,
-0.9168422696240215
],
[
0.24375824627598092,
-0.35676320952897783,
-0.2895766644466... | [] | null | null | null | null | null | null | 1.667257 | 0.947693 | null | CO_9991969955220909664269933 | 9991969955220909664269933391385650919343111912487217610623862765194229717922307058135613414614067357474791564645255827554429498138706409843344617147898078 | 1334572621666299372918212724246907931353606291250747149550772695566137982894156663913970767832015834486980308827262457684388950678996921744029696693317848 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0389819145202637,
1.4622678756713867,
-0.11624393612146378
],
[
-1.6216202974319458,
0.07025536894798279,
-0.13663195073604584
],
[
-3.078092575073242,
0.018436869606375694,
0.3017275333404541
],
[
-0.8986316323280334,
-1.029059648513794,
-0.322066634... | [
false,
false,
false
] | C6H11NO | C6H11NO | A11B6CD | [
"C",
"H",
"N",
"O"
] | [
0.3157894736842105,
0.5789473684210527,
0.05263157894736842,
0.05263157894736842
] | [
6,
6,
6,
6,
6,
6,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_019__ix_7304"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/4985/MD_1385097993711463184054985.json | null | {"cm5-atomic-charges": [-0.23588700592517853, -0.03690100088715553, -0.24378199875354767, -0.13283400237560272, -0.15313400328159332, 0.0676880031824112, -0.3058150112628937, -0.31983500719070435, 0.0942080020904541, 0.08838199824094772, 0.09398999810218811, 0.09177599847316742, 0.09006299823522568, 0.09425000101327896... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000962268488393063396243 | 10009622684883930633962431002263808108720584430912736274681579305634382955792379610406137465884545154720539216958576784017723395651018108183514573330400613 | 2025-04-16T16:26:36 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -13,617.34812 | [
[
-0.2680966500527697,
1.577217344855484,
-0.862223438470587
],
[
1.6733620176173831,
1.1149091147307089,
3.8773678175899233
],
[
-0.5062666044338889,
0.20853078292920094,
-0.4015730184342173
],
[
-1.5895649584936398,
-1.513527594040757,
1.9074831403523607... | [] | null | null | null | null | null | null | 4.367739 | 2.161756 | null | CO_1028506871665930398751223 | 10285068716659303987512235756807230624146239944571432905036950435397358410919873741993680801571037738641018446857436597757924004168875458794586807960035648 | 8022038311645593504951555627120938359053121693149082757902948953144570242472601435430881549940909674049015752911065265029667836458993236649510573845626224 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9065830111503601,
1.92689049243927,
-1.0148240327835083
],
[
0.6025383472442627,
0.5920292735099792,
-0.3263993263244629
],
[
0.6532713770866394,
0.7121285796165466,
1.3335955142974854
],
[
2.101395606994629,
0.08205065131187439,
1.2332154512405396
]... | [
false,
false,
false
] | C9H12O2 | C9H12O2 | A12B9C2 | [
"C",
"H",
"O"
] | [
0.391304347826087,
0.5217391304347826,
0.08695652173913043
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_023__ix_6044"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/7596/MD_7171845035297141074287596.json | null | {"cm5-atomic-charges": [-0.2251809984445572, -0.01280600018799305, -0.1612740010023117, -0.17113499343395233, -0.09213300049304962, -0.11190900206565857, -0.09957599639892578, -0.06554599851369858, 0.27793198823928833, -0.3869059979915619, -0.3563989996910095, 0.08414500206708908, 0.09185600280761719, 0.084683001041412... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000916797793483230899737 | 10009167977934832308997379082995333080284549782049145627767238525097872678947322143061650554672661745075105704797465501761340952430248168526445590791228006 | 2025-04-16T16:33:06 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -17,094.666882 | [
[
-1.115905889012187,
3.5709492867064307,
1.7535079208303899
],
[
0.6045830854530363,
0.4894426805423517,
-0.3590444723810016
],
[
1.3969613650015127,
-1.7278456207741235,
-1.9291336089264983
],
[
1.1136021472933963,
1.7446305170954006,
1.074365956930304
... | [] | null | null | null | null | null | null | 5.893129 | 2.844014 | null | CO_1789704561291338899669591 | 1789704561291338899669591678905160942128218103251238466590833909194818561953497907638268417111573715792771016968352751169292352088753962480807459765827808 | 4426893875883474658892215813324920448084610288300448445769166947650811770274169935269149332624502837480814385324652632273671722867186915679682254810430737 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.2555673122406006,
-0.36490151286125183,
-0.6164843440055847
],
[
2.3105692863464355,
-1.6667827367782593,
-0.6234453320503235
],
[
1.224717378616333,
-1.5398846864700317,
0.35182976722717285
],
[
0.016289085149765015,
-0.9758294820785522,
-0.1160172224... | [
false,
false,
false
] | C8H15N3O2 | C8H15N3O2 | A15B8C3D2 | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.5357142857142857,
0.10714285714285714,
0.07142857142857142
] | [
6,
6,
8,
6,
6,
6,
6,
7,
6,
8,
6,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_028__ix_3338"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/9933/MD_6915620296895262453859933.json | null | {"cm5-atomic-charges": [-0.23604600131511688, -0.039329998195171356, -0.26260998845100403, 0.022014999762177467, -0.1441269963979721, -0.1773270070552826, -0.04520399868488312, -0.5056939721107483, 0.2595190107822418, -0.3813279867172241, 0.08340399712324142, -0.22416800260543823, -0.5045170187950134, 0.094944000244140... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000952543415259245055427 | 10009525434152592450554278965540155544843007426748797680093907433620743893423456633692969390319798718704569361354996573761599594179960693101286331344389164 | 2025-04-16T21:57:13 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -13,541.52814 | [
[
3.7839562911899898,
2.81084772009599,
1.2952969773610665
],
[
0.5685516161450281,
-1.7079991382788207,
2.114588973471946
],
[
-5.536793343293153,
-0.5122702104985071,
0.9766720416845417
],
[
0.44930312864062494,
8.760454022058312,
0.36480577805649106
]... | [] | null | null | null | null | null | null | 8.779551 | 2.912903 | null | CO_1169896776830948814440302 | 11698967768309488144403024003069757772045606014474758662465906198361650361735167297842164313049765871694592333044854124980681958923077296859605148037917482 | 4523886586707967878039418782682378696423582315324221065295076181479893874472769659367372439326944837820793027224634044236225622117704324891088783176064232 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.4159564971923828,
-0.5258212685585022,
1.8097202777862549
],
[
-1.2026739120483398,
-1.0831292867660522,
0.44177109003067017
],
[
-1.7162359952926636,
-0.2197258025407791,
-0.6314264535903931
],
[
-0.8820596933364868,
0.8658092021942139,
-0.7583381533... | [
false,
false,
false
] | C8H14N2O | C8H14N2O | A14B8C2D | [
"C",
"H",
"N",
"O"
] | [
0.32,
0.56,
0.08,
0.04
] | [
7,
6,
6,
6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_025__ix_4411"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/1868/MD_1283527527041689771801868.json | null | {"cm5-atomic-charges": [-0.614870011806488, -0.00520800007507205, -0.1526709944009781, 0.06065899878740311, -0.22457000613212585, -0.23912200331687927, 0.0690850019454956, -0.15867400169372559, -0.1850920021533966, 0.019223999232053757, -0.7313929796218872, 0.2791759967803955, 0.21972599625587463, 0.12098100036382675, ... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000920511194878161157394 | 10009205111948781611573949214129373686401137191619144084616828734696681589851317605623026926115824239718300936679282112096347577943032279811090449066213060 | 2025-04-16T21:37:22 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -14,022.685182 | [
[
0.49505443966452567,
-1.6492247325403249,
0.19282107082601557
],
[
0.28012403487416654,
-0.7482241084810308,
0.681683773797464
],
[
0.30969661870215054,
0.18361954818853063,
0.2539678333134834
],
[
-0.5596755809092558,
-2.118244995157676,
0.1529498588124... | [] | null | null | null | null | null | null | 2.468766 | 1.331694 | null | CO_1102290571695480113671891 | 11022905716954801136718916445120563852983712304262682948625408359349213192834895631360464081358694747322257529036675306360233756287424671442433150933518617 | 5645644139302686472271740678353146174329970326946580490310476501170340615875386790221153209013950142227549115709661318249091959396560207526703725716226567 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.9452638626098633,
-0.3471758961677551,
0.10008537769317627
],
[
2.554021120071411,
-1.4087213277816772,
-0.18219271302223206
],
[
1.5193930864334106,
0.6045975089073181,
0.052136942744255066
],
[
0.15038488805294037,
0.3695873022079468,
-0.01031694468... | [
false,
false,
false
] | C8H9NO2 | C8H9NO2 | A9B8C2D | [
"C",
"H",
"N",
"O"
] | [
0.4,
0.45,
0.05,
0.1
] | [
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_020__ix_8967"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/7115/MD_1196720668441793076527115.json | null | {"cm5-atomic-charges": [-0.43042799830436707, -0.3374199867248535, -0.4877670109272003, 0.09299799799919128, -0.1137010008096695, -0.1028830036520958, -0.13193300366401672, -0.10793399810791016, 0.08000800013542175, 0.2875809967517853, -0.2247910052537918, 0.10415899753570557, 0.1172889992594719, 0.3376519978046417, 0.... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000920288120858804211929 | 10009202881208588042119297754554726568684518921028929921074586024434923423608712605070058077536680438248470415649594983349586325449766418109324437714676538 | 2025-04-16T16:41:55 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -20,552.093207 | [
[
1.0762572228480842,
0.6705644642342264,
0.028066081602071347
],
[
-0.1752592977733568,
-0.8091760498994236,
0.6009784078305188
],
[
1.5001211674899566,
0.4578937557619356,
-0.3698362544649902
],
[
0.7206199080359583,
-0.9686634828968267,
-0.7057191817105... | [] | null | null | null | null | null | null | 1.611462 | 0.808802 | null | CO_4703668223939373227452149 | 470366822393937322745214934426975380669349120076006028267606590506311906634050156854550557780484768902286978377606940848940902214241715784487267030237376 | 5190130230186129651907716204395415335671962190923908840237386282428740868293222923484758098955956801211723128561866546240716502724019724555416910372669373 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.560135841369629,
-0.4201734662055969,
-0.4367290139198303
],
[
1.306738257408142,
0.2740097939968109,
0.007763671688735485
],
[
1.3699641227722168,
1.7589290142059326,
0.15201562643051147
],
[
0.22708481550216675,
-0.4579515755176544,
0.312739223241806... | [
false,
false,
false
] | C5H8ClF | C5ClFH8 | A8B5CD | [
"C",
"Cl",
"F",
"H"
] | [
0.3333333333333333,
0.06666666666666667,
0.06666666666666667,
0.5333333333333333
] | [
6,
6,
6,
6,
9,
6,
17,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_015__ix_7045"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/8648/MD_1079491256334991997798648.json | null | {"cm5-atomic-charges": [-0.23973500728607178, -0.03279700130224228, -0.23642799258232117, 0.02811500057578087, -0.0995360016822815, -0.0925849974155426, -0.15667900443077087, 0.09238799661397934, 0.09516499936580658, 0.1027119979262352, 0.09931699931621552, 0.09612300246953964, 0.09928599745035172, 0.1253660023212433, ... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000949858019558508876358 | 10009498580195585088763586857031592828597970684066174900911852701348365034195676327496958198948032222739812194714863859500381760088777380774500783781676224 | 2025-04-16T21:51:46 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -19,098.752817 | [
[
-0.6551167437033466,
-0.06597691215180161,
-0.13221130489700847
],
[
0.06394524835139676,
-0.2655584134589025,
0.04700493866997622
],
[
-0.5159320609771981,
1.6517052640838787,
0.4012000010272948
],
[
0.5189996786848097,
-0.6072001121221887,
-0.877120515... | [] | null | null | null | null | null | null | 2.791949 | 1.047492 | null | CO_1298236918300512630422902 | 12982369183005126304229024238293242386844906292478003771316161563385773843576312556672036965504491997909511670081563837592771498143431431114287877138543090 | 4534507156652494233560640802046132464008954804444040778294394756787484055297783246141887263142493586823197105175957395774859840207591243919863979385492658 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.4661290645599365,
0.3365052342414856,
0.36889082193374634
],
[
1.2568511962890625,
-0.8528977632522583,
-0.26790401339530945
],
[
-0.21242941915988922,
0.10296370089054108,
-0.2338724285364151
],
[
-1.5343462228775024,
-0.598305881023407,
-0.4300529956... | [
false,
false,
false
] | C3H8N2OS | C3H8N2OS | A8B3C2DE | [
"C",
"H",
"N",
"O",
"S"
] | [
0.2,
0.5333333333333333,
0.13333333333333333,
0.06666666666666667,
0.06666666666666667
] | [
6,
16,
6,
6,
7,
7,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_015__ix_7486"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/0980/MD_5392880005097657796700980.json | null | {"cm5-atomic-charges": [-0.2456980049610138, -0.03443500027060509, 0.14920799434185028, -0.05329899862408638, -0.680508017539978, -0.3064259886741638, -0.2981489896774292, 0.10696899890899658, 0.1071000024676323, 0.10781499743461609, 0.09068100154399872, 0.12165600061416626, 0.2946160137653351, 0.28214600682258606, 0.3... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000991632218168344478599 | 10009916322181683444785992419431417741554355463089599011207983306037388577422014259820897759529421335580079380769892830327868977100825069266299866920888902 | 2025-04-16T19:05:49 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -33,646.118916 | [
[
0.0004928649335762585,
0.15112742333672116,
-0.015161962372058364
],
[
0.20414423608741772,
0.21766682034489857,
0.12200387197864375
],
[
-0.10057931981689895,
-0.10910362541134531,
-0.22918595976267894
],
[
-0.002898912957214897,
0.07730605826163325,
0.... | [] | null | null | null | null | null | null | 0.516313 | 0.259885 | null | CO_7586194344717068962461008 | 7586194344717068962461008182109613542815641561371222014210275184777045107840551702913578926205612435827799137840871183258713904683373882898631265687103605 | 5722598530874320491060547113132745002451102680764820193345605710625581841871573693196012352024388280754635436895931001599398590397873688238729195917272438 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.034255266189575,
-1.1256572008132935,
-0.18460236489772797
],
[
2.662064552307129,
0.48793360590934753,
0.47979357838630676
],
[
1.366481065750122,
1.1314338445663452,
0.011977873742580414
],
[
1.3725192546844482,
2.309633255004883,
-0.2584584057331085... | [
false,
false,
false
] | C5H5ClN2OS | C5ClH5N2OS | A5B5C2DEF | [
"C",
"Cl",
"H",
"N",
"O",
"S"
] | [
0.3333333333333333,
0.06666666666666667,
0.3333333333333333,
0.13333333333333333,
0.06666666666666667,
0.06666666666666667
] | [
17,
6,
6,
8,
6,
6,
6,
16,
7,
7,
1,
1,
1,
1,
1
] | 15 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_015__ix_5867"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/6856/MD_5069587680517395952526856.json | null | {"cm5-atomic-charges": [-0.09665100276470184, -0.09130699932575226, 0.21598799526691437, -0.2715040147304535, 0.112466000020504, -0.08412499725818634, 0.11326000094413757, -0.32795000076293945, -0.3355740010738373, -0.3543030023574829, 0.12794500589370728, 0.13443300127983093, 0.140857994556427, 0.3710100054740906, 0.3... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000940082449046400455410 | 10009400824490464004554108917083909721849489234058715623161788393904143014603856061528858310801611758252351778105909669652252125671674505627326925002729231 | 2025-04-16T21:22:40 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -46,820.770654 | [
[
0.39463206643374477,
-0.4052255681867488,
-3.4515792561975025
],
[
-2.081815343262701,
4.493765815689641,
0.8533206921575067
],
[
1.964236323432625,
-0.32952029287717155,
-0.4555174835846484
],
[
1.6082230768170962,
0.08922030114314246,
-2.60613341538570... | [] | null | null | null | null | null | null | 16.803853 | 4.098249 | null | CO_3527741156372084773020948 | 3527741156372084773020948572880582410158900573728353501357712541330113533088409492897732410719507664817693419797697731257046876868959527331887550729864060 | 5508966108372777344830116121199270253287196165786612974697225544109950140961407460666744000877676319026408309652433208987360126168993373831482495869500007 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.698347330093384,
0.5661821365356445,
1.6437453031539917
],
[
-3.9247782230377197,
-0.7635219693183899,
0.894825279712677
],
[
-5.165882587432861,
-0.24597778916358948,
-0.04539932683110237
],
[
-5.547001361846924,
-1.6679266691207886,
-0.4118108153343... | [
false,
false,
false
] | C21H26N2S2 | C21H26N2S2 | A26B21C2D2 | [
"C",
"H",
"N",
"S"
] | [
0.4117647058823529,
0.5098039215686274,
0.0392156862745098,
0.0392156862745098
] | [
6,
7,
6,
6,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
16,
6,
6,
6,
6,
6,
6,
16,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 51 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_051__ix_19"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/4310/MD_1221065558096129357774310.json | null | {"cm5-atomic-charges": [-0.15491999685764313, -0.3971349895000458, -0.023267999291419983, -0.19892700016498566, -0.1621139943599701, -0.16050399839878082, 0.010572999715805054, -0.14740200340747833, -0.053261999040842056, -0.3446339964866638, 0.07759299874305725, -0.0741719976067543, -0.12541499733924866, -0.0858689993... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000987923416559970674200 | 10009879234165599706742004113458864738148969555111542510189197298657786246980314119750420767673887649283991228345147772270853929721931937244061594056898170 | 2025-04-16T18:40:35 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -32,452.128205 | [
[
2.0251337276229657,
-0.7759261819626911,
-3.460543230179251
],
[
1.4893608102028009,
0.09752802272957801,
-0.4075276119528073
],
[
0.3178923324290681,
-0.800649742241308,
-2.5724296111902025
],
[
-1.1342478333313792,
0.5937076728613472,
0.999213758044986... | [] | null | null | null | null | null | null | 5.42843 | 2.218999 | null | CO_1341847589074958691380962 | 1341847589074958691380962695632757662918646234748407314829729615709727630595452043041900530735013646001702720816979034239658821291920225040855922397194481 | 1433717848599126404357460344588659635306976599578934602836119260474439456919838370295921849709756065832564182914136344470910072078573803943840243640317414 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.7024614810943604,
-0.9678254127502441,
-1.2651063203811646
],
[
2.9650752544403076,
-1.5247520208358765,
-1.5412920713424683
],
[
3.836338758468628,
-1.7789479494094849,
-0.44658875465393066
],
[
5.048106670379639,
-2.328890800476074,
-0.81728476285934... | [
false,
false,
false
] | C18H22F2N4O | C18F2H22N4O | A22B18C4D2E | [
"C",
"F",
"H",
"N",
"O"
] | [
0.3829787234042553,
0.0425531914893617,
0.46808510638297873,
0.0851063829787234,
0.02127659574468085
] | [
6,
6,
6,
9,
6,
6,
9,
6,
6,
8,
6,
7,
6,
7,
6,
7,
6,
6,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 47 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_047__ix_211"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/3650/MD_3773301452571701451553650.json | null | {"cm5-atomic-charges": [-0.09640400111675262, -0.11485599726438522, 0.06218399852514267, -0.09063299745321274, -0.1170860007405281, 0.07095599919557571, -0.036281999200582504, -0.0408799983561039, 0.09257099777460098, -0.4452030062675476, -0.030307000502943993, -0.1974799931049347, 0.1864520013332367, -0.40413400530815... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000904294067507627803061 | 10009042940675076278030619644057652550102257889357840180689472008488838143486115483791069414223940012469761633750126183922825972762530665508884804068602414 | 2025-04-16T18:07:48 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -30,065.488249 | [
[
1.6064032769695327,
-0.9265352988922937,
-0.7816209126855354
],
[
0.44640115002341657,
-1.3481021922559917,
-0.24388168997386253
],
[
-0.03072809134733536,
-0.23868042993160762,
1.4444592358222936
],
[
0.7372652174371097,
0.07233690455646995,
0.597805415... | [] | null | null | null | null | null | null | 2.836955 | 1.257527 | null | CO_3993452062733242879043543 | 3993452062733242879043543683890850303094262568381153557491915288222994519287551380724940645848810672023381801152932157224268521442796410155814613714659430 | 8521544601800890412375976021890822680439168255770549081994601542306915168383262212897712325944069159658253539479117856832772690132818242075615763196872170 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9533843994140625,
1.4764313697814941,
-0.5062359571456909
],
[
0.7734866142272949,
0.9818153977394104,
-0.057605989277362823
],
[
-0.4229257106781006,
1.6393072605133057,
0.42090752720832825
],
[
-0.9478641748428345,
0.15957953035831451,
0.632425367832... | [
false,
false,
false
] | C3H4ClNOS | C3ClH4NOS | A4B3CDEF | [
"C",
"Cl",
"H",
"N",
"O",
"S"
] | [
0.2727272727272727,
0.09090909090909091,
0.36363636363636365,
0.09090909090909091,
0.09090909090909091,
0.09090909090909091
] | [
8,
7,
6,
6,
17,
6,
16,
1,
1,
1,
1
] | 11 | 6 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_011__ix_1308"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/3861/MD_5253924466784861059693861.json | null | {"cm5-atomic-charges": [-0.26713499426841736, -0.21058399975299835, -0.012943999841809273, 0.0021180000621825457, -0.09653300046920776, 0.10650499910116196, -0.2569440007209778, 0.35687801241874695, 0.12209100276231766, 0.12984499335289001, 0.12666399776935577, -3.9999998989515007e-05], "hirshfeld-atomic-charges": [-0.... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000925574582235500331202 | 10009255745822355003312027998863343998399840934096763109095131983238998711071716755108467611663399276790781003395976073561452032448990269629706542669844391 | 2025-04-16T20:48:21 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -25,214.601406 | [
[
1.0275260808070792,
0.3108278100178235,
-1.2849020600499839
],
[
-0.7149207170193701,
-1.6223777176434573,
2.3912401121296685
],
[
1.8144493197362968,
-0.18899085692977657,
1.6548601109452798
],
[
2.8524363099278074,
-0.9905450757831549,
-0.8484014950094... | [] | null | null | null | null | null | null | 5.80305 | 2.129789 | null | CO_2726631932555751002517492 | 2726631932555751002517492272430305024348576172109068608105751439686296141085406740160092519036945396069190620799385530797124016685176346942226651794831789 | 8580170719452441179257820338324394566226215811631724872554108079876213465985978352086361988485515567778258082971327266581631389664854467416882920981715482 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.011935710906982,
-1.234063744544983,
2.263681411743164
],
[
3.9946250915527344,
-0.7183079719543457,
1.1381317377090454
],
[
3.6276230812072754,
-0.1787259727716446,
-0.22271648049354553
],
[
4.281714916229248,
-0.9042392373085022,
-1.2093862295150757
... | [
false,
false,
false
] | C20H24O2 | C10H12O | A12B10C | [
"C",
"H",
"O"
] | [
0.43478260869565216,
0.5217391304347826,
0.043478260869565216
] | [
6,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 46 | 3 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_046__ix_304"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/4428/MD_1844737217743785814844428.json | null | {"cm5-atomic-charges": [-0.16831299662590027, -0.06058400124311447, 0.10592199862003326, -0.415897011756897, -0.169405996799469, -0.15416300296783447, -0.08531899750232697, -0.018025999888777733, -0.2599720060825348, -0.08872000128030777, -0.0659400001168251, -0.17004500329494476, -0.1709109991788864, -0.03422100096940... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000915464226975679363424 | 10009154642269756793634245938318429157619526195889831867708310954673563014327644231065796048323126002456139280395572436557263920088906966642117122748960853 | 2025-04-16T17:03:14 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -9,966.539384 | [
[
-0.2301648928691808,
0.17148942455555263,
0.6323937265392388
],
[
-1.826032702589538,
0.5564748132963537,
-0.12203482793778199
],
[
0.41128485189543307,
0.3444952222711844,
-1.2928444240237251
],
[
1.1163531348303382,
-1.3949550437791989,
0.4700476507331... | [] | null | null | null | null | null | null | 2.991758 | 1.297336 | null | CO_7097681187328568889338873 | 7097681187328568889338873862570027943611683907246138584942946425866691540498627603761357551304835627459705660211520232928221969009648164160890381927328981 | 5002333794576124899679106336824057199320962164058012107191074332972037072068708130927958730197528519547534091952826467088892413350623272987210403695192692 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.9334664344787598,
0.27806979417800903,
-0.4774177670478821
],
[
-1.5972968339920044,
-0.21428020298480988,
-0.33831945061683655
],
[
-1.029575228691101,
0.2728695869445801,
0.8657441735267639
],
[
0.4053845703601837,
-0.18164750933647156,
0.7753582000... | [
false,
false,
false
] | C6H13NO | C6H13NO | A13B6CD | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.6190476190476191,
0.047619047619047616,
0.047619047619047616
] | [
6,
8,
6,
6,
6,
6,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_021__ix_5852"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/9179/MD_1109354814602803208159179.json | null | {"cm5-atomic-charges": [-0.13086199760437012, -0.28026700019836426, -0.05428500100970268, 0.011698000133037567, -0.16951699554920197, -0.049795001745224, -0.42559999227523804, -0.12652899324893951, 0.08862999826669693, 0.08594600111246109, 0.10634899884462357, 0.10305900126695633, 0.10001800209283829, 0.092808999121189... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000959305559088031878238 | 10009593055590880318782385703047841841267375528924950932114026451969322541687436878000902137913824402215943074453604375865978255622705993306955392989127476 | 2025-04-16T16:45:11 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -32,264.171787 | [
[
-0.019194804435335635,
-0.11614438915562951,
0.35034897767155004
],
[
-0.9969289725746077,
-0.1887498743547086,
-0.5833834106579826
],
[
1.482533823776004,
-0.33537648116503394,
-0.4376039302055075
],
[
-1.1154859118080618,
-1.5231714587075325,
-0.665918... | [] | null | null | null | null | null | null | 2.978219 | 1.626757 | null | CO_1244579271339455867536104 | 12445792713394558675361043538182636234201306466746554647271976243713352237459195147549503237778472921859503161164500664776066549716904790565366312702438464 | 7467231723148971880161553535112070263025613000898970649785727204281132052628208715283764700200900886599810533854492791509397088079052542580449870874055877 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.745436906814575,
-0.47568055987358093,
-0.2645794153213501
],
[
2.2838244438171387,
-1.0745919942855835,
0.6246487498283386
],
[
1.1137539148330688,
-0.1441628336906433,
0.29776546359062195
],
[
0.20052561163902283,
-0.44084975123405457,
-0.62946140766... | [
false,
false,
false
] | C7H10ClNS | C7ClH10NS | A10B7CDE | [
"C",
"Cl",
"H",
"N",
"S"
] | [
0.35,
0.05,
0.5,
0.05,
0.05
] | [
17,
6,
6,
6,
6,
6,
6,
16,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 5 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_020__ix_7720"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/2217/MD_4239063334416211220082217.json | null | {"cm5-atomic-charges": [-0.15647900104522705, -0.07957199960947037, -0.03488700091838837, -0.10294099897146225, -0.08923300355672836, -0.1524139940738678, -0.15865400433540344, 0.05891599878668785, -0.3581410050392151, -0.00394000019878149, 0.11283600330352783, 0.11464700102806091, 0.1118680015206337, 0.104984000325202... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000921138427549031112680 | 10009211384275490311126805996859415366956681483886242631020476910345013349948938173146235246194236187694820896399916818419342892669795795380370776470654938 | 2025-04-16T20:09:21 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -9,840.435416 | [
[
-0.5563305633418594,
4.594296376386293,
5.53299438946699
],
[
0.12739548012494067,
-0.5601871461906022,
2.220746397467314
],
[
-0.37696418400661863,
0.4862765815762782,
-0.8650341331215113
],
[
1.1093102296382051,
0.19111537593630712,
-3.1751405897144958... | [] | null | null | null | null | null | null | 10.256849 | 3.551135 | null | CO_1240645360640876665644250 | 12406453606408766656442506540320048030861510617481395655849154357423858656940177404370164574516495846195524263504143831493270217944000146413621087344219083 | 11671092691407863953978010596701052481031928648065943571049492887137676119699893225711633236585592504351362792197320042192543802876277023750349068678254106 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.653885006904602,
-0.20880652964115143,
-1.1405291557312012
],
[
-0.5748856663703918,
0.09063827991485596,
0.029755406081676483
],
[
-0.8579447865486145,
-0.39485788345336914,
1.424014925956726
],
[
0.18242529034614563,
1.5602869987487793,
0.2352093011... | [
false,
false,
false
] | C4H7NO2 | C4H7NO2 | A7B4C2D | [
"C",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.5,
0.07142857142857142,
0.14285714285714285
] | [
6,
6,
7,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_014__ix_2024"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/5916/MD_1137281488376556439225916.json | null | {"cm5-atomic-charges": [-0.24220499396324158, 0.09657300263643265, -0.6788010001182556, -0.012997999787330627, -0.20945100486278534, 0.2685979902744293, -0.3757610023021698, 0.1187720000743866, 0.10999199748039246, 0.0793289989233017, 0.294530987739563, 0.30955299735069275, 0.10361199826002121, 0.13829000294208527, 3.4... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1000913484545602180722862 | 10009134845456021807228629372067463406792351439336790296740308169828249361968163758515383729501180811509983009337245490721863197288660124892143155013716220 | 2025-04-16T20:29:58 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -40,123.333054 | [
[
-0.8600196478797877,
0.6667219211737462,
-0.7935307079445896
],
[
0.01841541086916723,
-0.5131328718567271,
0.3363572389371583
],
[
-0.16255426508509385,
-0.4394334109179018,
-0.139410497768229
],
[
0.19358170296484092,
0.5063559623642381,
-0.22478248407... | [] | null | null | null | null | null | null | 1.34679 | 0.673651 | null | CO_2833022000116704914734314 | 2833022000116704914734314532254696501733562292280843873724943809743678371793443591649744776714882845038024427280924347959434253449111362851534700297695487 | 1319400626518458233597739061614001696371224577201964167454898473829433486418264495519306194517933594959540794782942515135938031468506918560417826687402995 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9029033184051514,
0.379904568195343,
1.4383440017700195
],
[
-0.9129093885421753,
0.06259825080633163,
0.34408536553382874
],
[
-1.52763032913208,
-1.2995808124542236,
-0.6268284320831299
],
[
-0.7750746011734009,
1.4630534648895264,
-0.72627234458923... | [
false,
false,
false
] | C4H6Cl2S | C4Cl2H6S | A6B4C2D | [
"C",
"Cl",
"H",
"S"
] | [
0.3076923076923077,
0.15384615384615385,
0.46153846153846156,
0.07692307692307693
] | [
6,
6,
17,
17,
6,
6,
16,
1,
1,
1,
1,
1,
1
] | 13 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_013__ix_3118"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/3458/MD_8036990433427527139123458.json | null | {"cm5-atomic-charges": [-0.24330300092697144, 0.09530699998140335, -0.09838800132274628, -0.08627899736166, -0.15838000178337097, -0.059066999703645706, -0.11375600099563599, 0.10539799928665161, 0.1044199988245964, 0.10764600336551666, 0.1200380027294159, 0.1117200031876564, 0.11469800025224686, 5.400000009103678e-05]... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
PO_1001035154866110620711947 | 10010351548661106207119472961553316396340923190643725577319860017950058604735291806823994557861076466882078115590532170351179820968212064951365722738426906 | 2025-04-16T20:37:32 | DS_15m7etw1om8a_0 | 1 | Gaussian 09 | DFT-wB97X | -10,903.197995 | [
[
0.12818085929127196,
2.026648200089688,
-0.5266626153925187
],
[
-0.00857382657594744,
1.106515146015385,
0.7475053422812119
],
[
-1.2778833823625062,
0.0512950411630116,
0.658524357438628
],
[
0.5621664522246709,
-0.23245299821728915,
-1.137750278993877... | [] | null | null | null | null | null | null | 2.961202 | 1.665933 | null | CO_3994174049276990134920737 | 3994174049276990134920737082133128882237259221231775894895029005786198935181546281550468536728571404506282778694581579379939779932107136182774780280492665 | 6681096858721458535200749266048133315591333719971060857502397391063891689369520274160128195468279094720632781278976285918830013366825271959454263389995065 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9350639581680298,
1.7751555442810059,
-0.27529406547546387
],
[
-2.4956319332122803,
0.5625933408737183,
-0.26932230591773987
],
[
-1.5760629177093506,
-0.5781270861625671,
-0.2967666983604431
],
[
-1.3430026769638062,
-1.2552244663238525,
0.963409185... | [
false,
false,
false
] | C7H7NO | C7H7NO | A7B7CD | [
"C",
"H",
"N",
"O"
] | [
0.4375,
0.4375,
0.0625,
0.0625
] | [
6,
6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"COMP6v2-wB97X-631Gd__natoms_016__ix_3537"
] | null | data/MD/3206/MD_6880008875115372829943206.json | data/MD/4545/MD_1060152979150774251424545.json | null | {"cm5-atomic-charges": [-0.165351003408432, -0.10749000310897827, -0.008222999982535839, -0.25440099835395813, -0.00937699992209673, -0.05380399897694588, -0.08253099769353867, 0.19913700222969055, -0.35931000113487244, 0.10160399973392487, 0.10966700315475464, 0.12099400162696838, 0.12547700107097626, 0.12712700664997... | {"basis-set": "631Gd", "input": " wb97x/6-31g* force Pop=hirshfeld", "hash": "6880008875115372829943206776064452102166353572064591977325326692310194262705269455133152587376036143638234881989203605841372823566644906071166806739880858", "id": "MD_6880008875115372829943206"} |
End of preview. Expand in Data Studio
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-wB97X-631Gd. ColabFit, 2024. https://doi.org/10.60732/cbced4c5
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. COMP6v2-wB97X-631Gd. ColabFit, 2024. https://doi.org/10.60732/cbced4c5This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_15m7etw1om8a_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
COMP6v2-wB97X-631Gd
Description
COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 is an extension of the COMP6 benchmark found in the following repository: https://github.com/isayev/COMP6. COMP6v2 is a data set of density functional properties for molecules containing H, C, N, O, S, F, and Cl. It is available at the following levels of theory: wB97X/631Gd (data used to train model in the ANI-2x paper); wB97MD3BJ/def2TZVPP; wB97MV/def2TZVPP; B973c/def2mTZVP. The 6 subsets from COMP6 (ANI-MD, DrugBank, GDB07to09, GDB10to13 Tripeptides, and s66x8) are contained in each of the COMP6v2 datasets corresponding to the above levels of theory.
Dataset authors
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adrian Roitberg, Olexandr Isayev, Ignacio Pickering, Christian Devereux, Kipton Barros
Publication
https://doi.org/10.1021/acs.jctc.0c00121
Original data link
https://doi.org/10.5281/zenodo.10126157
License
CC-BY-4.0
Number of unique molecular configurations
157718
Number of atoms
3897748
Elements included
C, Cl, F, H, N, O, S
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 6