ANI-2x -- ColabFit
Collection
Datasets from the ANI-2x collection in ColabFit format • 4 items • Updated
Datasets:
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_1005605442040626557226483 | 10056054420406265572264832363377365547834650007418297164560689165382817362676698776534268185075437787698906665650404820230566815042613489485450541756476675 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,728.201327 | null | null | null | null | null | null | null | null | null | null | null | CO_9576559950452319450827261 | 9576559950452319450827261449491633601400878935762930536622210522405842624111208001085584129888809183897493471343668213254621729843954365197846116411905838 | 7532774477563310291293469083558867845830476297386272565153708792798683182379299952391721533649701495827648391101002401353171176553850061161402606866690861 | [
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[
2.16115665435791,
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0.00635434687... | [
false,
false,
false
] | C3H3Cl3 | CClH | ABC | [
"C",
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"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278711"
] | null | data/MD/4457/MD_1274981198081412730384457.json | null | 5506972209679955512719892741985362205153754559066647837988362705752474656127178515741082163474699547000598148994072844193510201435320125228796880349322636 | null | {"basis_set": "def2TZVPP", "dipoles": [0.12609301507472992, 0.3426070213317871, 0.0033814602065831423], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.4520620107650757, 0.11464522033929825, 0.0460880845785141, -0.07080152630805969, -0.09353318065404892, -0.0629330... |
PO_1077437906207324751844134 | 10774379062073247518441349962621160369310051293381102203706040565031845816313119537955875194137804777093288652592431221510649467750248947149815216877984778 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,728.185471 | null | null | null | null | null | null | null | null | null | null | null | CO_1102825259507327370899663 | 11028252595073273708996631577480094230625029237658208488223082225290376896938261909060707692282747352629505674524721786828545281685603762736745289472331756 | 9586714544721139935011586864089960758332255526595687536999463739456456963736272340901683969359016484910738645627392008338749604876750243570274194368271045 | [
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[
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-0.592143297195... | [
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false,
false
] | C3H3Cl3 | CClH | ABC | [
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"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278722"
] | null | data/MD/5454/MD_1149496289185446887915454.json | null | 8645256176769506242924997205871970556647755700572915474380555674710745557322881873894757404410331401077310869069262975474632562495484723804893133812853675 | null | {"basis_set": "def2TZVPP", "dipoles": [-0.05831563472747803, 0.023003455251455307, 0.5522628426551819], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.027379628270864487, -0.21364514529705048, 0.10089713335037231, -0.08253323286771774, -0.15601162612438202, -0.130... |
PO_1015443187336915479190218 | 10154431873369154791902180946796741312159786557562392346958699975876941075534201703361912702623323560610521367291069700019238327817247426096955448465148948 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,727.840746 | null | null | null | null | null | null | null | null | null | null | null | CO_4539992992187971785733712 | 4539992992187971785733712684945923224367381800178085888208595133697353655876144793567556549784321170685333164309122862019339017119687445964664488779864515 | 2479135216947426882264839205223698425328886439074266174396829425450675276311807436537379329700685430709875282954237094683816872219549111955826784568324826 | [
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[
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0.40562883019447... | [
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false,
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"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278726"
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PO_1000728169241407705415963 | 10007281692414077054159632782336991452981211753882919301725186110452326151902619217319236565474107736583813329087760474167860622149880972705132514477218191 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,728.001916 | null | null | null | null | null | null | null | null | null | null | null | CO_1247502659503045126528528 | 12475026595030451265285280162608225487139213801963169924263026170596437029913040720179076480457442008366296191814443553568268582063102290469720183326431496 | 9255020224398209503928481138601994071439900936024556006496809667748401667206187723479137880190864221653865820298882348997345485859088395564261978015665805 | [
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[
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6,
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"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278728"
] | null | data/MD/7568/MD_5027562150641473029217568.json | null | 12504280931368692022016260398450373614902211203568768608368948602230100906859681867966950734693346661837419250432900445636252535824101049719802807420182078 | null | {"basis_set": "def2TZVPP", "dipoles": [0.14714908599853516, -0.21972082555294037, 0.44409844279289246], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.11705292761325836, -0.16452428698539734, 0.16571657359600067, -0.25665658712387085, -0.11574792861938477, -0.0679... |
PO_1081071772716362764336911 | 10810717727163627643369110495796856986815405294321266543595125549280913179007923118489036689182216183257123366939275219528343647399310183986742790465052882 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,728.139665 | null | null | null | null | null | null | null | null | null | null | null | CO_1082362714024194223195635 | 10823627140241942231956355443404029787317396201221048708997872945703468392771628128488231913899870392469837085137379967591544526039897822152826413202267366 | 5716177166125345405640404987312652258122332766346832986023514453184757557386305783657095761460538544259147941365876856180143721416804548378943691973662856 | [
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[
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] | C3H3Cl3 | CClH | ABC | [
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"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278729"
] | null | data/MD/8390/MD_1116276188771920199228390.json | null | 6742440925991468165500383017625647150666668733768145333465626085914768376428448973415505443976202506072811496892193796164713255027018266343268221776917678 | null | {"basis_set": "def2TZVPP", "dipoles": [-0.008059411309659481, 0.10222169756889343, 0.16165390610694885], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.09711906313896179, -0.18831861019134521, 0.11914961040019989, -0.17522117495536804, -0.1141219288110733, -0.0729... |
PO_1078085414234877146054267 | 10780854142348771460542672742347954001916242059385231896199768345000313486884334891879802609282499790371127020062613061736072589596479052281758467991448734 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,728.343306 | null | null | null | null | null | null | null | null | null | null | null | CO_8083249806743617803897003 | 8083249806743617803897003419521607296797804745716301174635565600532392115540129146471613483865552183954070603809560264367215246631105539743061547439323087 | 6090738292116143767474025175731105517188834264885274021119324380050665173080446071167543706017445347359055401918193936544465892904767270764754325448861614 | [
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[
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false,
false,
false
] | C3H3Cl3 | CClH | ABC | [
"C",
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"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278735"
] | null | data/MD/6015/MD_4091701010386818472156015.json | null | 2804304851861448373650005382533435095756631736181654445881802631934868277577173403451843355220968246262581421602748831749586979266055826612930905557512672 | null | {"basis_set": "def2TZVPP", "dipoles": [0.014266693033277988, 0.34226831793785095, 0.012710903771221638], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.4536091387271881, 0.1110144853591919, 0.05143408104777336, -0.1300032138824463, -0.06970595568418503, -0.0504398... |
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[
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] | C3H3Cl3 | CClH | ABC | [
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"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278742"
] | null | data/MD/4951/MD_6494020291529637045604951.json | null | 1073174737125584474141148802195181149662418053254054410386236221829460026753683327196956617491797163040384062041755529230707361157435949715508387283761106 | null | {"basis_set": "def2TZVPP", "dipoles": [-0.31598395109176636, 0.02041047252714634, -0.20199859142303467], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [0.21511493623256683, -0.13944315910339355, -0.3235689103603363, -0.11369534581899643, -0.07993383705615997, -0.0965... |
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[
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false,
false,
false
] | C3H3Cl3 | CClH | ABC | [
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"H"
] | [
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6,
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[
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0.3333333333333333,
0.3333333333333333
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6,
6,
6,
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PO_1099178843221086443214884 | 10991788432210864432148840856783038758211792785664956494131554333731325607113777043184055946869969617589681930019654495132774957619278369888026556413516684 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,727.162592 | null | null | null | null | null | null | null | null | null | null | null | CO_9909173575935114405002253 | 9909173575935114405002253659448353843679754829865685791391635653175567253432486786185442770808835234618598934579060421967765573624636651290469280595363499 | 11601115858474915900109301529573521553181300022537030762126179986917407789773270297645490314808427708034480925184991552093567251613080418549817435667958582 | [
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[
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0.3333333333333333
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PO_1023244675457021921776878 | 10232446754570219217768784428813659046695664717231733085291256976403086014438581507213271515177421252581612025335278965890764372856070114940356705641610497 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -40,727.474692 | null | null | null | null | null | null | null | null | null | null | null | CO_8042533436844452759928022 | 8042533436844452759928022406921992233394089016985058922773407702696473052805497325743948351867037247366524085888324180944428484784538307413393745554284385 | 3878500152679345841938053391785343918275145664767468161440729888341925511448568412515490457404185059920370917936935746772896576129210697759607756623156025 | [
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[
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0.3333333333333333
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[
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0.3333333333333333,
0.3333333333333333
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6,
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[
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0.3333333333333333
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[
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PO_1057711543623415989913696 | 10577115436234159899136968528273550518678873973737477467049298886430713168302636086492528653142477929307198739266660520375010234534838478976217171748901726 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -53,578.134973 | null | null | null | null | null | null | null | null | null | null | null | CO_1025815142973491335693754 | 10258151429734913356937541241848220731973976486339007539832505019857526664902280823142954593893351745359321699048000804418921368184272678381865959072245396 | 871908355622845074970743459313168159117107897163549000764720934273449072271336431342978780510132947591104770330115000710888722623341600996204443679487207 | [
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[
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[
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[
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0.426021605730... | [
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] | null | data/MD/8881/MD_7768450611757026826478881.json | null | 7680727393935935282665778079536928379331880342992896138139627336773793314088477862258405128845458707501351886388767759276027140029823023803714622752078584 | null | {"basis_set": "def2TZVPP", "dipoles": [-0.014573616907000542, -0.3626946806907654, 0.14837148785591125], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [0.35847917199134827, 0.024900928139686584, 0.11700128763914108, -0.09587569534778595, -0.05872556194663048, -0.0085... |
PO_1092081686041228933680691 | 10920816860412289336806910950639653901369192871172595044703287275008863356869514282627610664081537169681055200028921954414453481793557588366849594467116887 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -53,577.207004 | null | null | null | null | null | null | null | null | null | null | null | CO_1003654281933919405696635 | 10036542819339194056966353539522018338748350744233169163313768196601641842313797272792607502305137550663861194812454682336760454473814282560895185099076834 | 6752859889629679502515022768810043568042585690557806771900627314826452051397109533243876538962762816575108461192075410645114814714104906066916335380314360 | [
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[
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0.44305989146232605,
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[
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0.13108521699905396
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[
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false,
false
] | C3HCl3OS | C3Cl3HOS | A3B3CDE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
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6,
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6,
17,
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16
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0,
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PO_1015971996808727437664045 | 10159719968087274376640452956790095180889607819766805241718437055632614412864218470319636826891754624327372659208405526132206101320554967548252083572997403 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -53,577.076712 | null | null | null | null | null | null | null | null | null | null | null | CO_1013257439665846763750751 | 10132574396658467637507517577505680505259039379955540994846928259143676408020368742124305555865252161849048235296155915299979231100396905541124344792798590 | 9798273521430774744177098456906581972388242326510717127283786612305399587330522486458790520670590672949086309403133757382509230871732485554214206244607976 | [
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[
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[
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2.102938413619995,
0.1883134543895... | [
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false,
false
] | C3HCl3OS | C3Cl3HOS | A3B3CDE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
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17,
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16
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PO_1022952699857350443743451 | 10229526998573504437434511104681102521971862294402712282075114680255437199817680336993292236487520178193437617185778323048403881902849484351636273667900826 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -53,578.126747 | null | null | null | null | null | null | null | null | null | null | null | CO_5122801086906311153187507 | 5122801086906311153187507643004910249967444057201721023007222890834085883449649500665596818102770896087706291445869293064899098997131534739029586715291692 | 2175382506930477525298982281292256143896262877591441297655834418069312648984083785113766975438864121276448433082119577623624959962483060041736441776279453 | [
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[
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[
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[
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2.103484630584717,
0.2344728112220... | [
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false,
false
] | C3HCl3OS | C3Cl3HOS | A3B3CDE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
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PO_1003840695008978455311937 | 10038406950089784553119372418673984439730907673975382052528997846593544964391068022638236852006048271526055906380145511320815195740021794765619374832867687 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -53,577.921707 | null | null | null | null | null | null | null | null | null | null | null | CO_1037293180240428377668984 | 10372931802404283776689842287791585393864647370973553203805426404572120151561226379954920106786211398394044662419863457324975317354069109823843587335729708 | 11338493383177461491793800428316802631090557986330892174276443208406571873981354849702241575053240179401116490457267376251000683601599362214504320477571875 | [
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[
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[
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[
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2.094468116760254,
0.176529914... | [
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false,
false
] | C3HCl3OS | C3Cl3HOS | A3B3CDE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
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6,
6,
17,
17,
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16
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PO_1041193410661657618324556 | 1041193410661657618324556315552360050245986397875545363672346431219406284311526508615088983546209983235345337720047930572731248770120748313273113483514872 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -53,577.517601 | null | null | null | null | null | null | null | null | null | null | null | CO_1201456634300271356135293 | 12014566343002713561352937321483776021080494024812369102967294620997254430329254886089135263262998260615039146798320107130180901743671038472429976486898899 | 11314709520993024667007041940184815453566336814830728828214498545521612424657126810482782752268311487418928732469411112465471329043457149415276283142658037 | [
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[
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[
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[
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2.0321483612060547,
0.0769881233572... | [
false,
false,
false
] | C3HCl3OS | C3Cl3HOS | A3B3CDE | [
"C",
"Cl",
"H",
"O",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.1111111111111111,
0.1111111111111111,
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6,
6,
6,
17,
17,
17,
1,
8,
16
] | 9 | 5 | 0 | [
0,
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] | [
"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_278988"
] | null | data/MD/9333/MD_1001099837482860009969333.json | null | 13075438431162250859732328107896209576485057860290946445893954926371716641379312860719823781280445371507865607671551055743125039368632029327391215416673222 | null | {"basis_set": "def2TZVPP", "dipoles": [-0.08541494607925415, -0.22356267273426056, 0.296293169260025], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [0.3388252556324005, 0.0028019144665449858, 0.11446858197450638, -0.04424644634127617, -0.06655211746692657, -0.025634... |
PO_1075370453309102989410057 | 10753704533091029894100571098413207150479653855484120633962835331752283331723689632317324223778847148067000232353652782836194658682881954844152485773017227 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -55,933.508293 | null | null | null | null | null | null | null | null | null | null | null | CO_9574873717724769591182346 | 9574873717724769591182346613658456286266118160372825452435932657480345261388120623891966238417038204678087501089703684361488273481201867947142427310644353 | 8718926479792087046386327416200052776112678785025469412449672352670883769620997514838520838490378134072399338848714819794355589849193761419668999141104969 | [
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] | [
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[
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[
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[
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-1.1825042963027954,
-1.030177... | [
false,
false,
false
] | C3HCl4F | C3Cl4FH | A4B3CD | [
"C",
"Cl",
"F",
"H"
] | [
0.3333333333333333,
0.4444444444444444,
0.1111111111111111,
0.1111111111111111
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6,
6,
17,
17,
17,
17,
9,
1
] | 9 | 4 | 0 | [
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0
] | [
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] | null | data/MD/8070/MD_2180254049059897534368070.json | null | 7535605951788153934727446778896282348450120498594771828334261889729072618687877756283534393581395373889470596729421633845485378957807951316232494136817744 | null | {"basis_set": "def2TZVPP", "dipoles": [0.23242643475532532, 0.0248714592307806, -0.1947752833366394], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.15515361726284027, 0.34775853157043457, 0.07428401708602905, -0.1356184184551239, -0.1184203252196312, -0.084564477... |
PO_1095317114287695086176727 | 10953171142876950861767275812385280834041863506401967967784251176944114241367280698535357420695035416404194242884684336519776461069471090794035637392551054 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -55,934.134716 | null | null | null | null | null | null | null | null | null | null | null | CO_3036244857950094524538882 | 3036244857950094524538882787804807660982283694684525789771055514926108768177386711292799385179691562046854873965505908589631770588443892712740854358373267 | 5755249430487133780329141192955823480187974648701810822275857101807952118201566890838184718186991317745233474074504671695444135061842627380829737610544350 | [
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] | [
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[
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[
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0.7218676209449768,
0.1303156316280365
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[
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-1.2123610973358154,
-0.86167764663... | [
false,
false,
false
] | C3HCl4F | C3Cl4FH | A4B3CD | [
"C",
"Cl",
"F",
"H"
] | [
0.3333333333333333,
0.4444444444444444,
0.1111111111111111,
0.1111111111111111
] | [
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6,
6,
17,
17,
17,
17,
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1
] | 9 | 4 | 0 | [
0,
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0
] | [
"ANI-2x-wB97X-def2TZVPP__natoms_009__ix_279021"
] | null | data/MD/3917/MD_8116207160448134538313917.json | null | 2003446459513303710806877796649748652900902216494283994176677601105350258681230962676343819757393261797449783524698570104187291673194207736152156425983601 | null | {"basis_set": "def2TZVPP", "dipoles": [0.09070674329996109, 0.10360286384820938, -0.20269711315631866], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.19936320185661316, 0.32467854022979736, 0.07215247303247452, -0.049814287573099136, -0.14754827320575714, -0.0301... |
PO_1074171099587888871414996 | 10741710995878888714149966966288049561550648206735678211596603310999147032957924246266623423123872458313708155210385473055202532805802815877007914079751982 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -55,935.26775 | null | null | null | null | null | null | null | null | null | null | null | CO_5603752615579988610419854 | 5603752615579988610419854829663133789307560061484692135730472114454515881110198219902439909481854866194095133681450911714855057360810982912077646746014176 | 6299637606016879181619546627567804087048312348001444802699604896105841996027497744434911022593425839389950121561029010974340091984895537596100026120847057 | [
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] | [
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[
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[
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0.707028329372406,
0.005802420899271965
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[
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-0.8823591470718384,
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false,
false,
false
] | C3HCl4F | C3Cl4FH | A4B3CD | [
"C",
"Cl",
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"H"
] | [
0.3333333333333333,
0.4444444444444444,
0.1111111111111111,
0.1111111111111111
] | [
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6,
6,
17,
17,
17,
17,
9,
1
] | 9 | 4 | 0 | [
0,
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] | [
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] | null | data/MD/7635/MD_3841885985799368668967635.json | null | 12761535975033991694397347350139846115522196596515341763016824173175870597242712953973029553302836746016625064642474209234983848872388836248484493895350706 | null | {"basis_set": "def2TZVPP", "dipoles": [0.06647030264139175, 0.005212422925978899, -0.21021145582199097], "input": {"software_keywords": "! wb97x def2-tzvpp def2/j rijcosx engrad"}, "mbis_atomic_charges": [-0.1411999613046646, 0.32749563455581665, 0.03519788756966591, -0.0761370062828064, -0.12954385578632355, -0.077182... |
PO_1034136949946141237367144 | 10341369499461412373671441674096305688907373121963205779362194444024715773502561569565041645265375452447050028011642184066272264416664274154859421007696634 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -55,934.092911 | null | null | null | null | null | null | null | null | null | null | null | CO_2960508999566995117975617 | 2960508999566995117975617255537213801737041890548197394516792246225171620554670377752061154234314748410043840282497765024208314954130272471939242036595517 | 701478963851349824972287216304341928402935752251393865975837790792896448764873699215267809526759402541810235549114074380342208098841963908671690801211359 | [
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[
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PO_1098096855903350691019646 | 10980968559033506910196463477268607747053388132340499197623073551318784750841895884455648054645590922080729321711205244615030527452848962441788910616109243 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -55,935.414778 | null | null | null | null | null | null | null | null | null | null | null | CO_6274199566609001852654324 | 6274199566609001852654324358868997155737057287501418968155777946508953028203367967943273219701324788566963440244704805667142293296160290522927877592059162 | 11808118390863997277044657821716976450239180363581022013914937604031460522438832069922654004573770557378960399880893780417267193049987531538965324059484586 | [
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PO_1072303735063364281448924 | 10723037350633642814489241167659847685492639939951952109803263409652996645118143388212192282288716755217181791189122490861393296340101928856765186476538561 | 2025-08-04T17:49:56 | DS_5bwpr2n9zxz9_0 | 1 | ORCA 4.2.1 | DFT-wB97X | -55,935.225652 | null | null | null | null | null | null | null | null | null | null | null | CO_5860332283222088570814526 | 5860332283222088570814526463600370861788465756025772663552262406121879368300714058896317406277507788561744636176608911109519021253866274623380606384271817 | 759661310919570814874985606550491293027767309408134204359296882096675665193760174517271802861770930796295259013477706696032546760841914528047256092357114 | [
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[
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[
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[
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[
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[
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[
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End of preview. Expand in Data Studio
Cite this dataset
Devereux, C., Smith, J. S., Huddleston, K. K., Barros, K., Zubatyuk, R., Isayev, O., and Roitberg, A. E. ANI-2x-wB97X-def2TZVPP. ColabFit, 2025. https://doi.org/10.60732/61569e2c
Cite this dataset
Devereux, C., Smith, J. S., Huddleston, K. K., Barros, K., Zubatyuk, R., Isayev, O., and Roitberg, A. E. ANI-2x-wB97X-def2TZVPP. ColabFit, 2025. https://doi.org/10.60732/61569e2cThis 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_5bwpr2n9zxz9_0
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Dataset Name
ANI-2x-wB97X-def2TZVPP
Description
ANI-2x-wB97X-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in ORCA at the wB97X level of theory using the def2TZVPP basis set. Configuration sets are divided by number of atoms per structure. Dipoles are recorded in the metadata.
Dataset authors
Christian Devereux, Justin S. Smith, Kate K. Huddleston, Kipton Barros, Roman Zubatyuk, Olexandr Isayev, Adrian E. Roitberg
Publication
https://doi.org/10.1021/acs.jctc.0c00121
Original data link
https://doi.org/10.5281/zenodo.10108942
License
CC-BY-4.0
Number of unique molecular configurations
8481522
Number of atoms
127828812
Elements included
C, Cl, F, H, N, O, S
Properties included
energy
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:
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