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 |
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PO_1000895212432043285166803 | 10008952124320432851668035079198327399896089926327875934942385491733035163016026789066644764435091216252269585576647891622845232294227099876268476038161293 | 2025-04-16T16:47:36 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -11,823.260627 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1189216514344727733334517 | 11892165143447277333345177497328037073117259966754465176919184007873782131165447442767669189388664148632117575765660374492312071230191751719523063375557940 | 1336038675353533893744114850013508904498299353168024182571994784162636043072392632795858900376444150272032492913590321386924897764148260169595671881931680 | [
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PO_1000867480557952963685655 | 10008674805579529636856553043429474582537081109926530136430526699919161566755310439233334757373490970191491224926041315370853323372049225370534997577646371 | 2025-04-16T15:43:10 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -26,849.160274 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8511002720568676221966292 | 851100272056867622196629287384511904012096463238272523145353945132555778954152250901287390157123346176525936368305103320925962814086935784269808773066577 | 13046545747880957288436137685996650826414987902750790937110656259247283507349934132312924746021106429001080361192134212247304230200214662438672691710308429 | [
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PO_1000894031973925833539200 | 10008940319739258335392004571937298159464967182464766795007269950622913002020701970751251541000252344318480341803060731036213095111117912347562741898197619 | 2025-04-16T15:44:32 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -10,846.767695 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6615669971311988028687456 | 6615669971311988028687456456106223578908752042625603906520865511361818699650499116965990809014096836872527823184024552715714987696230273153640563940397241 | 1809464469729297987445236620117185252237666593636744583824348181818124016984862928436230893247526446294477459388210579568846306330065271952277064316377555 | [
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PO_1000852498303626243714199 | 10008524983036262437141996064833571689977396845626609171287151078894476605900673338683318253759507363970577426013133191943688291518187310237120351062297131 | 2025-04-16T15:43:59 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -21,876.192973 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1019262730684142913913533 | 10192627306841429139135334814868900953721278365217470578070932462381121109400348584567084631554388711285792047660780003218111202487001605519554435781530112 | 2415574989053381988868932922776434695865399279836848848083859953857592434280546943229690311998562834201730081906822648414619761632988461476114815340540515 | [
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PO_1000828922823956175300003 | 10008289228239561753000035158606084663798893000890732764037416586169743318650946254395196003297011090091976275355440112990595380633984366518141078643139990 | 2025-04-16T16:43:28 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -16,592.668002 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1913378432608805509225485 | 1913378432608805509225485790179481176426880775142013601699221680599189947197241186369149055974344479249379288560722584079922138237270639070821575428976869 | 796730878782727799891947660882270727527512253644530118114383356346862996903829555644997293788047511848738876796052164932429959059788779687152261053276104 | [
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PO_1000875434465705071322998 | 10008754344657050713229987789093108686387698665231795040242973607643897796487649631624698406194937416615554792247436711552200917491393992446987629301509973 | 2025-04-16T15:09:28 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -17,274.422165 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8092146171884651349382670 | 8092146171884651349382670671145740140142638435855355059891588712919041866131278150540148849126678116113610374263728970188063718440260411648030268583903201 | 6712944681360883149052626356261823950081488776382019765928156862768812121131326000577628600238372894476828866604985870005847953382814296395486146965712821 | [
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PO_1000851521411937097564559 | 10008515214119370975645599384725316437306524195419419559829225693674494893580945704886719850676972285253256656199675410096490244363333102663565988967302642 | 2025-04-16T15:43:10 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -12,359.413259 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7108060780134503336624116 | 7108060780134503336624116258660145924682931651154729867361738682871262873410834528025696433595531950502573993226329012344619065691628092958208008448255245 | 2409309783637950345836779681271991987114546599853789054404185725017518572717737834195824818133591271705324182588423331799176876093581901138814836141792596 | [
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PO_1000886458474629892350940 | 10008864584746298923509402747965069527154788976874263253163091669258305638554057710162515115219896618697812518044816142119584006177855124511260560988384192 | 2025-04-16T16:49:48 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -9,909.666083 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1016675081381546143990354 | 10166750813815461439903541612211992439321936276421934549128328637554586204679609015994492146736909379987710030887615789179493959472156657468414690874074649 | 1287172406031919384137005841050088641453070182806079062220713492126216628609439030482603977017922300029624582163912198998284004751921584541412980134303310 | [
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PO_1000887994038166281477690 | 10008879940381662814776902246856574839643593251284756868838945839447346983328271407362558701467472751484874203410215005813519107605705913034453311570147260 | 2025-04-16T16:50:16 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -19,513.000403 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8057926637058871265390025 | 8057926637058871265390025058632829751645198673088313270921967179436615580190888294070661847811683852940844191630131119410486808443774756032685156123229454 | 12086190078238470148543556202151537634752605432864219448585143448590499204219349836781889396455827850881250081872202823663377121891847190746184116538824016 | [
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PO_1000850514192232975623680 | 10008505141922329756236800946125379454334150500468525430917722701947651116289268920403329509607027185263728969758955154873843281155342825967693499326640641 | 2025-04-16T16:29:44 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -27,558.705063 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1259573329274623551187880 | 12595733292746235511878803110068016729727630549588810905965570395800357988388923085967737904539198557034910676872932590153936169893955513795548485997328481 | 729011348245023858200269174659069884476448554119289268688735533739938037070184519213062000434754306002511682290008612410268080875816225286555619607334835 | [
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[
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0.324976563453674... | [
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PO_1000808592782380008935793 | 10008085927823800089357935538884985911600504073177846974195673283698763723765730037534894434459977627506062943419767485528557132735253716384571498760319844 | 2025-04-16T15:18:43 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -17,100.531984 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9645996292669206494595143 | 9645996292669206494595143194821078052366510243609646757036097330967424284568768347707159233311551000345243632412214196403912250393249197943847644644501667 | 5221452203010054443733477048369701096079368972136491262015004755002321420303849968626612807959085841924106637322646644559629293426735101938428959780412286 | [
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[
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0.05784991383... | [
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PO_1000826065609076961035641 | 10008260656090769610356414275070518726998370511802261819793737549689352345416202685498950056226164238588702532059698392312212597291954030728970610629032887 | 2025-04-16T17:52:40 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -33,030.244914 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9430253603855646509616128 | 9430253603855646509616128432957225881362857755811491094613986895920123008854093229300319629452446727248968110229216360897269210862702394560650304540297410 | 12075538895750345364780142115483095684114639717497361483946420762959977070840194316259391714899861535822465432482866268046717753644384651865348766991878799 | [
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[
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0.034314535558223724,
0.6132637262344... | [
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16
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] | null | data/MD/0719/MD_1265495059019967257230719.json | data/MD/7941/MD_5125221207103099903157941.json | null | {"dipole": [0.09033102542161942, -0.37428370118141174, 0.5619838833808899], "force-corrections": [[-0.00139478815253824, 0.0010026852833107114, -0.0008613477693870664], [-0.0012812993954867125, 0.0006356872618198395, 0.00031582260271534324], [0.00042242149356752634, -0.0005078045651316643, 0.0004653312498703599], [0.00... | {"basis_set": "def2-TZVPP", "input": "Step 1: ! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end\n%scf maxiter 256 end\... |
PO_1000873230856550838869310 | 10008732308565508388693107099255296130135454997331719903972917665826983470456486196164147673864635515559626091246312397684154631470530307484999515089764510 | 2025-04-16T17:39:39 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -19,707.940991 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2909039023540130079165897 | 2909039023540130079165897065433959078146762559124296999398072318532828769322952920313857747295579304933431288150539841297358209262733625346367846569065612 | 6774322103882144391954199753910387353377654346884397210748271450112110171481492672832978055241912490173876068506030340957779468681858507895323049245887093 | [
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[
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0.09090909090909091,
0.45454545454545453,
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6,
17,
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] | null | data/MD/0719/MD_1265495059019967257230719.json | data/MD/2913/MD_1037810961289289820122913.json | null | {"dipole": [-0.0672534853219986, -0.33845824003219604, 0.31147533655166626], "force-corrections": [[0.00035690690856426954, -0.0008516289526596665, -3.35802565132326e-06], [-0.0007821856415830553, -0.00037397295818664134, -0.0003151441924273968], [-0.0030355891212821007, 0.00113649049308151, 0.0008759174379520118], [0.... | {"basis_set": "def2-TZVPP", "input": "Step 1: ! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end\n%scf maxiter 256 end\... |
PO_1000803817115081461940670 | 10008038171150814619406704596599054862014271918256098715273624025768376052524917564802074082798306254886491526112431062391147213322081240909600904640067486 | 2025-04-16T17:42:29 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -12,996.393914 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1149762259624417506899454 | 11497622596244175068994544255906055456645289483848186754079557583497244886750498272597567422673408415623128160006460336813163743547296831351122085740552499 | 8353225348422234710445551476355322372583296210526833479144352100271175877386731714575803517085570560154356995230485166659751567268443230292342085757439312 | [
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[
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PO_1000844605284305317974161 | 10008446052843053179741618787698573052556237184895425241516884348737672603906963287313886464863833202909855516755203359855899464931212780642472699680650000 | 2025-04-16T17:44:41 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -12,193.213317 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4327065910778815666658623 | 4327065910778815666658623867266414930508068474050072954130853941198190355098082281661968784175133210642532895131671994143308866021521043589312997550799361 | 10434560118738334639352318110005461451807532439242109093609164259792096452264588846626662634541613859536856206332293664745780443608643121515037290933558569 | [
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[
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] | null | data/MD/0719/MD_1265495059019967257230719.json | data/MD/1559/MD_5870074116759360706271559.json | null | {"dipole": [0.647102415561676, 0.3775275647640228, -0.1348985731601715], "force-corrections": [[-0.0014467006549239159, 7.847235247027129e-05, -9.29872621782124e-05], [0.0034729375038295984, -0.0004338278085924685, 8.549076301278546e-05], [0.0007009751279838383, 0.000856052793096751, 9.687252168077976e-05], [-0.0003975... | {"basis_set": "def2-TZVPP", "input": "Step 1: ! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end\n%scf maxiter 256 end\... |
PO_1000871719600577987260343 | 10008717196005779872603436591556100221681334672826875796555246235376295657270551417992452095489502523535120262926738936738943454376146345648274690651890435 | 2025-04-16T18:41:56 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -11,730.4292 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1883967375650211542446568 | 1883967375650211542446568081878610668269072978022376532521758230841226444995630829456495377480699659839915687188373112836935625926328715820098647440163147 | 7947369802568353892127556733612472805823203106859228674079704357713404850860092910221982197364554881935124973503801254250309597132015102463710800876114639 | [
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[
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PO_1000860039650428374453380 | 10008600396504283744533803047722962414782589432022865069579575518331943820502947202131497981789785393296420354655150498051201072764337927696478018952896412 | 2025-04-16T17:54:22 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -29,406.452879 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6075282480429039410727249 | 6075282480429039410727249317149308624052532315557464884231323496422618714779687231233467022336005522249678880455127114519463414621830725120564868626379381 | 3532803097786562329280445471230112445409482957952854360606898518674109323731764185838453072009101816086844395239949572835597609261283700107347519070368174 | [
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PO_1000820395812454026661642 | 10008203958124540266616427725034633935885762256696909988032275408656683419227280383620358335617110935028680314057889739085179643841874176717854285917630413 | 2025-04-16T20:52:57 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -16,051.23055 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5885798277989063907891892 | 5885798277989063907891892306581690919522421124821386817676633985908511670134370329182629768308686795526019599491371177409074148775337142367317735800177846 | 9383434360115894222065753684373028537048170949075085348398647895279660953066495662053743992522741083434086202807402886285180379788836486119156720652943725 | [
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PO_1000854473951980968865194 | 1000854473951980968865194394735385594644247135185611436714888222160786790365798105143074423691907340935573691885831274453576192095152928325085732376340740 | 2025-04-16T20:53:37 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -10,268.862683 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5869275035993353016712773 | 586927503599335301671277338328780859972172904674880831374814573483541986271761060256169485580957255198592348210859771891606883421041926993921807411453839 | 3412783326128166207397652812978747148938017202796296967341543503635714986152570019637857926310462531315675879182901081864483027056724309694988747832145857 | [
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PO_1000825495098380805356906 | 10008254950983808053569063564364926950476951762102462687513033933502311548426503735682315879203475003409410637573007738776868387748726643951413205119041316 | 2025-04-16T18:46:02 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -19,675.273896 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7828443135623660475616136 | 7828443135623660475616136233766975609073640863026816906678085622613247286089829218724362886234803303212343606708878250014523715491426526211053669539280288 | 7068416570975312188773272727620878080839815138541325241864853461366249864298191260079712757708066720596507423808622026084841761936480258524276824864664513 | [
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PO_1000855072397167957150151 | 10008550723971679571501515015097588299250224967604385388604366704489093573065480363748862056201818276721060434621622156375905086846308095475895722131209357 | 2025-04-16T18:22:38 | DS_yxeu6us2i6dh_0 | 1 | ORCA 4.2.1 | DFT-wB97M-D3BJ | -8,131.482048 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4367658452819291927714422 | 4367658452819291927714422125072199365559695835843097465458702748690886843707711198404664915496895203511103850778854590523929972291102775030300410136104821 | 2549772729108386852315240895069930698939114146913617229246035883936059474278930283435228964812401594649616821916979296948600856026346299861032436438112175 | [
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] | null | data/MD/0719/MD_1265495059019967257230719.json | data/MD/5222/MD_1517183146907905839825222.json | null | {"dipole": [0.07960454374551773, -0.0523994006216526, 0.6049691438674927], "force-corrections": [[0.0008643524488434196, -8.774519665166736e-05, 1.2315280400798656e-05], [0.0005803885287605226, -7.577006181236356e-05, 0.0002246475633000955], [0.0002090989873977378, 0.0004412090638652444, 0.00011676178110064939], [0.000... | {"basis_set": "def2-TZVPP", "input": "Step 1: ! quick-dft slowconv loosescf\n%scf maxiter 256 end\nStep 2:\n! wB97m-d3bj def2-tzvpp def2/j rijcosx engrad tightscf SCFConvForced soscf grid4 finalgrid6 gridx7\n%elprop dipole true quadrupole true end\n%output PrintLevel mini Print[P DFTD GRAD] 1 end\n%scf maxiter 256 end\... |
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. ANI-2x-wB97MD3BJ-def2TZVPP. ColabFit, 2024. https://doi.org/10.60732/5bd01ed9
Cite this dataset
Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. ANI-2x-wB97MD3BJ-def2TZVPP. ColabFit, 2024. https://doi.org/10.60732/5bd01ed9This 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_yxeu6us2i6dh_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
ANI-2x-wB97MD3BJ-def2TZVPP
Description
ANI-2x-wB97MD3BJ-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 wB97M level of theory with D3 and BJ energy corrections, using the def2-TZVPP basis set. Configuration sets are divided by number of atoms per structure. Uncorrected SCF energy values and dipoles are recorded in the metadata.
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.10108942
License
CC-BY-4.0
Number of unique molecular configurations
9649788
Number of atoms
146703426
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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