OC22 -- Open Catalyst 2022-- ColabFit
Collection
Datasets from Meta's OC22 in ColabFit format • 6 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_1002470055951382918677505 | 10024700559513829186775051111492244914352551541241859009592122399893574268952378521142672621545794534401960977220013340788817781500026802346842838953364586 | 2025-04-16T19:05:49 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -456.799393 | [
[
-0.07520441,
-0.15654753,
0.06568264
],
[
0.08405244,
-0.18414321,
0.0464442
],
[
-0.0830611,
-0.03523144,
-0.05618265
],
[
0.27425288,
-0.4015284,
-0.11176259
],
[
-0.01458604,
-0.25415247,
-0.13890489
],
[
0.27306762,
0.1326... | [] | null | null | null | null | null | null | 0.52317 | 0.195193 | null | CO_2471668559704037034395421 | 2471668559704037034395421638784481792629475450562923851898119433031447976616643848387782879798945970156512970665133409541480346441058575790819512108872424 | 9095248769285617212538860189277884779294722408221366332399315453454618264541194762438429002158365856800204063186453102393259059992502975167239156742507073 | [
[
9.174115,
0,
-0.131925
],
[
-3.145235,
9.940497,
-0.762028
],
[
0,
0,
37.488467
]
] | [
[
2.8824145819565503,
2.8511773859417104,
16.44058570690212
],
[
5.84225457153485,
6.321689882690701,
18.39653025652307
],
[
-0.5416655762987501,
9.91352554889487,
20.50447972091449
],
[
5.160955096809751,
3.71239132988598,
23.73583970409808
],
[
6... | [
true,
true,
true
] | H2O53Sb17V4 | H2O53Sb17V4 | A53B17C4D2 | [
"H",
"O",
"Sb",
"V"
] | [
0.02631578947368421,
0.6973684210526315,
0.2236842105263158,
0.05263157894736842
] | [
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 76 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_86",
"s2ef_train_86"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/7199/MD_5013537706442634665937199.json | null | {"lmdb-system-id": 3868, "num-adsorbates": 1, "traj-id": "V-SbO3-4_mp-770857_coVXVunsKq_Ki9uLjLEe0", "hash": "5013537706442634665937199913259061881726717221569587773596871274172819160405911118202261936031312934554632028225459173990920136257520370927572134088015121", "id": "MD_5013537706442634665937199"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002407403931045304786093 | 10024074039310453047860934049019910779773722210646043797667468978434692532422954031816021956945880783792745489696864447949008159432846390794838746076365640 | 2025-04-16T19:49:43 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -516.714652 | [
[
-0.12566794,
-0.08886852,
-0.17833457
],
[
-0.20110503,
0.17923563,
-0.06921064
],
[
0.09378269,
-0.21247987,
-0.07144102
],
[
-0.23118789,
-0.22988152,
0.01678975
],
[
0.39160991,
-0.46574335,
-0.44733124
],
[
0.21152533,
0.5... | [] | null | null | null | null | null | null | 1.247878 | 0.258269 | null | CO_9858772664903203585436678 | 9858772664903203585436678987017160497010614406898706240568643064405946200552614203985288967399535672720948329072105434064687384322770089551703409646157537 | 449556545676886158529126322041704765278398761263873868250021451792454026509902954853297134625577803401288018983707104888470059781220430043189513459975872 | [
[
8.150588,
0,
2.155996
],
[
2.545833,
10.797166,
-3.901776
],
[
0,
0,
37.685724
]
] | [
[
10.2230048953814,
9.7893390906612,
12.626845682821841
],
[
7.430683378155161,
9.71000928885272,
12.087553302923002
],
[
2.69508576677843,
5.45128601870754,
13.55012339985988
],
[
7.95956288285822,
5.26978598216252,
15.13893434997796
],
[
3.285744... | [
true,
true,
true
] | Co20Ni18O62 | Co10Ni9O31 | A31B10C9 | [
"Co",
"Ni",
"O"
] | [
0.2,
0.18,
0.62
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 100 | 3 | 3 | [
1,
1,
1
] | [
"s2ef_train_28"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/4052/MD_1127505267341112194224052.json | null | {"lmdb-system-id": 40061, "num-adsorbates": 2, "traj-id": "CoNiO3_mp-1279343_uGiVrQNJCZ_NJ5MxsmskH", "hash": "11275052673411121942240526838701145598366962522190032523752559714148214098749535048649357070155984277158034582319009964358740000802520359502262405731755454", "id": "MD_1127505267341112194224052"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002466248767990466508844 | 10024662487679904665088446760690606424649254572314085030161264048134222173700210109388790326230668921294771064585642259277735689574976648933236536725778929 | 2025-04-16T20:04:36 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -192.069389 | [
[
0.01200927,
-0.09651604,
0.01629815
],
[
0.02666417,
0.016433,
0.13804436
],
[
-0.11802312,
0.03703075,
-0.00496978
],
[
0.26551681,
0.0243253,
-0.12666527
],
[
0.01121757,
0.04977646,
0.00431056
],
[
0.23825453,
-0.18283725,
... | [] | null | null | null | null | null | null | 0.486097 | 0.206927 | null | CO_8672519631063946047157153 | 8672519631063946047157153462920947789615333678398836596975635519491763522962946125526737091934624411397121396753254310187421814203342643957661776821721195 | 11336858643738608830652690499880530679825425825065543002405988734480163958814496776405150244232636466278103970576585850841999708582497918563506359833294371 | [
[
8.764614,
0,
-0.277329
],
[
0.526426,
8.213305,
0.510032
],
[
0,
0,
43.845002
]
] | [
[
2.24411922796372,
6.47264358393745,
24.425751983849516
],
[
6.07012493248594,
2.9590520727292002,
23.327374326478655
],
[
5.816201945450379,
7.1366713060495,
27.50685422977743
],
[
1.39092625371872,
2.4378923271006503,
27.874966729660812
],
[
7.4... | [
true,
true,
true
] | HLi4O26Se8 | HLi4O26Se8 | A26B8C4D | [
"H",
"Li",
"O",
"Se"
] | [
0.02564102564102564,
0.10256410256410256,
0.6666666666666666,
0.20512820512820512
] | [
3,
3,
3,
3,
1,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 39 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_235",
"s2ef_train_235"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/9465/MD_4858804559392162877329465.json | null | {"lmdb-system-id": 5551, "num-adsorbates": 1, "traj-id": "Li-SeO3-2_mp-1188173_HM3jJwn9E3_3CmJvv9O1w", "hash": "4858804559392162877329465942341405725182814021367251530921860087817081160061128439098891890795037633985362401477349498480096007395467471676310531750306574", "id": "MD_4858804559392162877329465"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002487184704704845410733 | 10024871847047048454107335607569319582122572797246542133494043828084084049026070632555064626224062877213277404963052130650239708983459165264983055690977023 | 2025-04-16T20:03:00 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -519.082791 | [
[
-0.000126,
-0.0139176,
-0.00175678
],
[
-0.01341232,
-0.00075533,
-0.0011733
],
[
0.01145396,
-0.00410774,
0.00509366
],
[
-0.00265172,
0.03044894,
-0.00257283
],
[
0.00543375,
-0.00740504,
0.00331313
],
[
-0.00861316,
-0.0007... | [] | null | null | null | null | null | null | 0.200351 | 0.023444 | null | CO_9557596676951761047532512 | 9557596676951761047532512279027281267840212127223233563324055236512064256299587577401144902382711947826744383074044727768795070511882608762199026703232773 | 2874260667904042184378914411815518645445299011764020258095495262804903240740703548532274086807352945436955315542354736250018674303188526907755414900293703 | [
[
8.553236,
0,
0
],
[
8.553236,
6.419516,
-2.139839
],
[
0,
0,
38.517098
]
] | [
[
12.82970799626148,
4.545490061158239,
10.304310579684941
],
[
2.12046771949524,
0.09071880264752,
12.53125451650544
],
[
6.431862834941801,
0.09099188885816,
12.53103291479216
],
[
4.27610754287552,
2.1134044906738,
12.596262941141187
],
[
10.672... | [
true,
true,
true
] | H2Mg34O48Zn12 | HMg17O24Zn6 | A24B17C6D | [
"H",
"Mg",
"O",
"Zn"
] | [
0.020833333333333332,
0.3541666666666667,
0.5,
0.125
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
1,
1,
8,
8,
8,
8,
8,
8,
... | 96 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_85",
"s2ef_train_85"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/2450/MD_1326536120325722341092450.json | null | {"lmdb-system-id": 40757, "num-adsorbates": 2, "traj-id": "Mg3ZnO4_mp-1222124_Wbr3LaKniP_Q8SiEITa10", "hash": "13265361203257223410924506517840718888344299740606053312901365155863110080479999950179198139095983327981876056908681152580126802101605596143807102183921348", "id": "MD_1326536120325722341092450"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002461941180630456990869 | 10024619411806304569908696388343845251738851892052115496330348130102957839553708788856646182955249138065879861429487725426490219488233999648659800310874189 | 2025-04-16T21:09:01 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -284.154843 | [
[
-0.08877835,
0.07747247,
-0.010636
],
[
0.23752152,
-0.02525112,
0.4642538
],
[
0.14327879,
-0.02305007,
-0.01681896
],
[
-0.11146195,
0.03378134,
-0.00670393
],
[
0.06427284,
-0.06562857,
0.04434617
],
[
-0.24542194,
0.014092... | [] | null | null | null | null | null | null | 0.888835 | 0.44116 | null | CO_1020545937440248652217598 | 10205459374402486522175989397129839797322285637662216491743996500768993206005549373524727227749201669831062485588464433426793786562210789859988895725888007 | 7343395103666403073526544741346215916572206427881874558935373721632409843486522969994259332948667870969746006544724003432420476350406865537493454856321181 | [
[
10.365982,
0,
-0.011101
],
[
-0.882705,
10.500765,
-1.527001
],
[
0,
0,
35.886641
]
] | [
[
2.57626920078021,
-0.00038821328205,
13.452025724363219
],
[
7.77335481167501,
-0.04758684178875,
13.42552760861258
],
[
-0.00341701104134,
-0.0008056186907999999,
17.94315967320804
],
[
5.185337010368801,
0.0004910157714,
17.93859858989409
],
[
... | [
true,
true,
true
] | Co6O30Rh12 | CoO5Rh2 | A5B2C | [
"Co",
"O",
"Rh"
] | [
0.125,
0.625,
0.25
] | [
27,
27,
27,
27,
27,
27,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"is2re_train_2",
"s2ef_train_2"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/8273/MD_4069834426298006771388273.json | null | {"lmdb-system-id": 6276, "num-adsorbates": 0, "traj-id": "Co-RhO3-2_mp-1226570_clean_PNUImBPpmi", "hash": "4069834426298006771388273896448617687921758897934805647920820610090120900381031451711742915689430496388815397764371749321522185138783518807492665738999208", "id": "MD_4069834426298006771388273"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002420451991516621435942 | 10024204519915166214359421824589452930191718799314130131869518373361263027607679964171095973334219462394598741827917985012398620739894589570694522387292741 | 2025-04-16T20:03:41 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -604.165804 | [
[
-0.1752574,
0.14342984,
-0.19838487
],
[
-0.12414982,
0.17197931,
-0.18615517
],
[
-0.03145372,
0.03901328,
-0.54843966
],
[
0.08912144,
-0.09731635,
-0.44068326
],
[
-0.08556217,
0.08102336,
-0.2457902
],
[
-0.05186751,
0.058... | [] | null | null | null | null | null | null | 2.574868 | 0.274054 | null | CO_4323196152427328459551003 | 4323196152427328459551003735784787641644228580815766619113507269335068217836313187116085450920147224497090465533483133365274384309319161270561856418247539 | 13105911663105805986694095912109611723855418170089151068415914533710931243529051862151689707361113790322172395795740002720919489458330919111300673396717952 | [
[
9.18319,
0,
0
],
[
0.430397,
9.173099,
0
],
[
0,
0,
39.863532
]
] | [
[
3.5169772407459,
1.1182842433009001,
14.98107927964716
],
[
8.33201832015681,
5.71211012062067,
14.981841869014321
],
[
-0.01734338783826,
0.01793175738718,
14.85127086312492
],
[
4.76630870258986,
4.62922349039592,
14.794207412972881
],
[
3.7262... | [
true,
true,
true
] | H6O62Rh16Sb16 | H3O31Rh8Sb8 | A31B8C8D3 | [
"H",
"O",
"Rh",
"Sb"
] | [
0.06,
0.62,
0.16,
0.16
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
1,
1,
1,
1,
1,
1,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 100 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_8",
"s2ef_train_8"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/0312/MD_7468026108766459904480312.json | null | {"lmdb-system-id": 23007, "num-adsorbates": 6, "traj-id": "SbRhO4_mp-754757_QeJrSwJFw7_6StqWSMB2J", "hash": "7468026108766459904480312908666187158603545027609034857922570676349076162136609368169660475402806774575868078266068122051318555759918058179302567152159181", "id": "MD_7468026108766459904480312"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002459143040204597703123 | 10024591430402045977031233292214320550352947239398705046262275047046848655051415043306121934860241746222107776621541701137908990766553073534233594378715145 | 2025-04-16T19:01:50 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -298.114808 | [
[
0.02974718,
-0.00147229,
0.09486551
],
[
0.05798541,
-0.08433639,
0.14520926
],
[
-0.07577825,
-0.04734913,
0.12114003
],
[
-0.09352022,
-0.00826483,
-0.05817249
],
[
0.09267469,
-0.13872783,
0.34513448
],
[
-0.05643368,
0.039... | [] | null | null | null | null | null | null | 1.885664 | 0.254156 | null | CO_1061029120802933160914908 | 10610291208029331609149086046940445832363054427010037791324198496982538261019207467913654294093339494823591449591067373590075248356925660528721050597444218 | 7089242728589407796656345167581187621878606011567185728063361407532599108571358685784323500994144469749424646005163699530633165099010011559791342944016829 | [
[
9.869962,
0,
0
],
[
6.558916,
4.660137,
0
],
[
0,
0,
33.342798
]
] | [
[
0.061120542317259996,
-0.0046988161370999995,
15.29634967932354
],
[
8.2254426094068,
2.17812780880542,
12.68675158703898
],
[
3.23892742682448,
2.299847511555,
15.240480486994741
],
[
4.882523592981899,
0.19480616916579,
12.56919821841018
],
[
-... | [
true,
true,
true
] | HCd8Hf8O24 | Cd8HHf8O24 | A24B8C8D | [
"Cd",
"H",
"Hf",
"O"
] | [
0.1951219512195122,
0.024390243902439025,
0.1951219512195122,
0.5853658536585366
] | [
72,
72,
72,
72,
72,
72,
72,
72,
48,
48,
48,
48,
48,
48,
48,
48,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 41 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_147",
"s2ef_train_147"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/2964/MD_7910717413839783373682964.json | null | {"lmdb-system-id": 32099, "num-adsorbates": 1, "traj-id": "HfCdO3_mp-1212404_QbNLAudD5C_dxbqgm58TE", "hash": "791071741383978337368296457161157238261006477275579897241394727804386544221982944898494909017026908278094343428082395133495205094016239188442060633484328", "id": "MD_7910717413839783373682964"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002465927308091799165135 | 1002465927308091799165135792141430869621583009758396750213737083527555022175879002772189066060910956829229492159598695845047048696700481868603211335580594 | 2025-04-16T21:22:14 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -266.222086 | [
[
0.01839909,
0.04060604,
-0.00612574
],
[
0.03300925,
0.02993663,
0.09326795
],
[
0.03629891,
0.05601963,
0.03324414
],
[
-0.00625914,
-0.13578347,
0.10224321
],
[
0.10833506,
0.06354869,
0.00303268
],
[
-0.09690066,
-0.1074276... | [] | null | null | null | null | null | null | 0.488399 | 0.181035 | null | CO_3674658755500055118121502 | 3674658755500055118121502541793846214981309967610599986077079649306080168888601023833565185785485690178343209152795638076825548511585655373589338480373423 | 11761623068442738169227224602747967106473050245605901232263247243994956099925614819412998375883186214581537145145180556408142231040584824141496891859113515 | [
[
8.718648,
0,
2.628771
],
[
7.133439,
3.362736,
2.628771
],
[
0,
0,
42.060341
]
] | [
[
11.361603377342819,
1.30377760609824,
17.37868400663277
],
[
5.4072463771194,
2.54151914772288,
16.92995325154849
],
[
9.098122772476799,
0.47163959611392,
20.0391917291712
],
[
1.9573850494011897,
0.9451542874487999,
20.61173952563579
],
[
4.790... | [
true,
true,
true
] | HNi9O28Ru8 | HNi9O28Ru8 | A28B9C8D | [
"H",
"Ni",
"O",
"Ru"
] | [
0.021739130434782608,
0.1956521739130435,
0.6086956521739131,
0.17391304347826086
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
1,
44,
44,
44,
44,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_168",
"s2ef_train_168"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/3882/MD_7546589959585227883203882.json | null | {"lmdb-system-id": 71737, "num-adsorbates": 1, "traj-id": "NiRuO3_mp-976848_luI8EFwPqC_sy6aF4nv8Q", "hash": "754658995958522788320388260722633932631383363928934261894636172909936849172827362108815851584333033365175127120819470820589114111101502238264998895998650", "id": "MD_7546589959585227883203882"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002456056864601075763056 | 10024560568646010757630565094414999109157222736746712418480423059830780993407222243737183728173407536653450360246667842399987724884162873254473042546039541 | 2025-04-16T21:12:08 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -693.338279 | [
[
0.00315325,
-0.00747844,
0.02755321
],
[
-0.01409592,
0.00770922,
-0.01383247
],
[
0.03531699,
0.08765238,
-0.06673504
],
[
-0.02689174,
-0.02219785,
-0.01104254
],
[
0.00924276,
0.02063615,
-0.00399793
],
[
-0.00763532,
-0.00... | [] | null | null | null | null | null | null | 0.115688 | 0.029402 | null | CO_2513133170002659412416446 | 2513133170002659412416446873966544514352391180281237337541432639405027706697443732524401753296116488201370333623031939098882807812781509867454134161536870 | 10519302334868223605505344452917046901154289301946524295349576547395767833255904754671644928539542903106160626357985500525037099962304397194301249720652930 | [
[
8.456196,
0,
-4.873126
],
[
-0.008353,
14.137562,
-0.003712
],
[
0,
0,
48.759991
]
] | [
[
3.3911893650329805,
1.58997214504156,
20.83990326989787
],
[
3.19380872334956,
8.856724535991201,
20.94796445617577
],
[
5.655475357768481,
5.40606289868248,
20.25509551505334
],
[
6.06984437342215,
12.127046442798582,
21.140178672530567
],
[
3.6... | [
true,
true,
true
] | Bi22O68Si16 | Bi11O34Si8 | A34B11C8 | [
"Bi",
"O",
"Si"
] | [
0.20754716981132076,
0.6415094339622641,
0.1509433962264151
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 106 | 3 | 3 | [
1,
1,
1
] | [
"is2re_train_201",
"s2ef_train_201"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/8850/MD_5702896624745985047398850.json | null | {"lmdb-system-id": 18491, "num-adsorbates": 0, "traj-id": "Si6Bi9O26_mp-1266421_clean_TsYE30LW7K", "hash": "5702896624745985047398850804847323696138316012904749256782649601706259164254662444987042060104150133544392520627789312149990136953698477734236629029898648", "id": "MD_5702896624745985047398850"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002489444780865439888707 | 10024894447808654398887072437486696178448594470859063987036355005320344088980653358463291949294802129117494905232034572248562118646062037210992011000763581 | 2025-04-16T21:23:51 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -462.259463 | [
[
0.00129765,
-0.01680272,
0.00450228
],
[
0.04293057,
0.03829318,
0.01062844
],
[
-0.00369213,
0.00388206,
0.03011669
],
[
0.02177504,
-0.05179705,
-0.02142453
],
[
0.02192105,
-0.02681183,
-0.03078023
],
[
-0.01604641,
0.01829... | [] | null | null | null | null | null | null | 0.783579 | 0.104096 | null | CO_1978318177908618749813786 | 1978318177908618749813786421451433490392656471209321832544068304356994887248660611293701885083848302781973403055509821395959170362523644823580775023612495 | 1258861138679313650641910322141482500461199857754290369299054312065982363734069020298611452088184886697292770834064239487233767705298487697049913640257695 | [
[
7.853669,
0,
0.033729
],
[
4.640804,
10.505898,
-1.489285
],
[
0,
0,
33.202757
]
] | [
[
3.1896002423327205,
7.23337422862392,
10.279013965938658
],
[
6.136732728968431,
3.58665537452508,
11.654478927270299
],
[
1.7469376830530698,
0.0756156755601,
12.96085306532126
],
[
9.36662892515493,
6.99259774696236,
13.29921403061782
],
[
4.91... | [
true,
true,
true
] | C4Bi12Ir12O46 | Bi6C2Ir6O23 | A23B6C6D2 | [
"Bi",
"C",
"Ir",
"O"
] | [
0.16216216216216217,
0.05405405405405406,
0.16216216216216217,
0.6216216216216216
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 74 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_124",
"s2ef_train_124"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/6609/MD_7801375636184616147916609.json | null | {"lmdb-system-id": 13661, "num-adsorbates": 4, "traj-id": "BiIrO4_BiIrO4-rutile_RmUP9WbEAL_bGa4bk4zgb", "hash": "7801375636184616147916609907613455418522699742750715479791233033058949808223081073789335123166603670904760838747848475332740322428160199837245450658701242", "id": "MD_7801375636184616147916609"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002488753287545979296705 | 10024887532875459792967057851325802482023609890631747776710435877082460279163692969646619528543747401775921301269415576421982974314041321011762168269254244 | 2025-04-16T19:49:42 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -199.109498 | [
[
-0.12423751,
-0.11928045,
-0.19439658
],
[
-0.34298006,
-0.09191023,
-0.40757089
],
[
0.07091981,
0.2370713,
0.02119065
],
[
-0.01272893,
-0.03417115,
-0.20127544
],
[
0.13538196,
-0.25399374,
-0.25852806
],
[
-0.12935297,
-0.... | [] | null | null | null | null | null | null | 3.754578 | 0.466267 | null | CO_3795638199038569549689981 | 3795638199038569549689981750321024010818909966714329988007415675173995774999823548934222602606093317301821134541687536169965278164654029841209138448613307 | 4256376591546295465640709600417989128651020325675470227386484657522511861828552896558528990231823055466271259489159660654023154442714439523815691942536087 | [
[
9.768294,
0,
0
],
[
6.610395,
4.568913,
0
],
[
0,
0,
34.067238
]
] | [
[
11.58132197608071,
1.29317238825273,
15.743270578548241
],
[
9.852416003421808,
3.3832386364590903,
13.02235230269196
],
[
6.8125703734730685,
1.19644932244707,
12.737694297428702
],
[
5.1272884272657295,
3.4793117287013704,
15.386578761223502
],
[
... | [
true,
true,
true
] | CCd8O22Sn8 | CCd8O22Sn8 | A22B8C8D | [
"C",
"Cd",
"O",
"Sn"
] | [
0.02564102564102564,
0.20512820512820512,
0.5641025641025641,
0.20512820512820512
] | [
48,
48,
48,
48,
48,
48,
48,
48,
50,
50,
50,
50,
50,
50,
50,
50,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 39 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_39",
"s2ef_train_39"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/2198/MD_1209680446767017249662198.json | null | {"lmdb-system-id": 33828, "num-adsorbates": 1, "traj-id": "CdSnO3_mp-849371_YjCygTYVqn_lPhVXpuj80", "hash": "12096804467670172496621982970967901614334867175250241222035478037751037206471094446745164597112383102866290377935880138199257763076515685024162306987905634", "id": "MD_1209680446767017249662198"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002471791780814493411194 | 10024717917808144934111949776083175434420097909636696070600708188962847962419492467198907011216881523590478331361174101561688373445487517227501987947797104 | 2025-04-16T21:14:40 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -749.694806 | [
[
0.0007336,
0.00258461,
0.01253902
],
[
-0.03121732,
0.07507446,
-0.13901455
],
[
-0.03460756,
0.00685178,
0.04902545
],
[
0.00802731,
0.00467706,
0.02990233
],
[
0.02307361,
-0.0556123,
0.01071564
],
[
0.03186104,
-0.06850868,... | [] | null | null | null | null | null | null | 0.175372 | 0.053239 | null | CO_5658106278763967482461057 | 5658106278763967482461057861343810539682262373312739197055419843643994846474373382532647544719797621464470065846285350656797733469207244166285815416857756 | 5314369717965295828461270509522737929320608423619531823798338554471210163527734774973179001846775567115628091405075335066095146095960831259291381789028684 | [
[
10.933428,
0,
0.002467
],
[
8.178776,
7.255857,
0.002467
],
[
0,
0,
44.940201
]
] | [
[
2.3770161784857997,
0.8896742939464799,
26.31030676021071
],
[
16.628929557977237,
6.4979743921144495,
27.708760295881348
],
[
2.3745662458542,
0.91901988199728,
17.391647203532813
],
[
16.756570244764998,
6.3723574403605205,
18.75112355394565
],
[
... | [
true,
true,
true
] | Ba4O74W24 | Ba2O37W12 | A37B12C2 | [
"Ba",
"O",
"W"
] | [
0.0392156862745098,
0.7254901960784313,
0.23529411764705882
] | [
56,
56,
56,
56,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 102 | 3 | 3 | [
1,
1,
1
] | [
"is2re_train_59",
"s2ef_train_59"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/5950/MD_4885769503098355440255950.json | null | {"lmdb-system-id": 33570, "num-adsorbates": 2, "traj-id": "Ba-WO3-6_mp-867545_lBmFVnbjUY_PXRP8BAj2Z", "hash": "4885769503098355440255950799575052778235102878094263612545928323842237255427741963613834084199083264304854336027592017796893990239662789337336575408935548", "id": "MD_4885769503098355440255950"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002444789536150073806281 | 10024447895361500738062815236108147906253071150586291456050380356965688625258954702653965763855037386297798467487732847606974840307740904440253903862026134 | 2025-04-16T20:03:41 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -1,085.773083 | [
[
-0.66369249,
0.46748096,
-2.07654684
],
[
-0.55638943,
0.19772932,
-1.88084648
],
[
-0.33011009,
0.89366765,
-0.77499084
],
[
-0.31436002,
0.86997815,
-0.74891592
],
[
-0.20591545,
0.22789098,
-0.19570003
],
[
0.06221541,
-0.0... | [] | null | null | null | null | null | null | 11.253066 | 0.965436 | null | CO_1296535577572353799228325 | 12965355775723537992283250044489003629082028162817961276583732090464828680195695207214820903855749725986896946672496665752498469658047406286014881250739789 | 7981525508143272220363084486087576360213915985705973615376035942883236528375149103400546009180728583576915295233107219917686656437927703337738100331456039 | [
[
12.501346,
0,
1.172783
],
[
3.125336,
11.15366,
0.293196
],
[
0,
0,
33.607899
]
] | [
[
0.56644309656762,
0.36716956427200004,
11.716063794570852
],
[
6.81336847423924,
0.36890652374380006,
12.300650851180231
],
[
5.17310984792394,
7.837825337214601,
13.25172935091108
],
[
11.42989972511768,
7.841186938802,
13.840027916129701
],
[
3... | [
true,
true,
true
] | Ce22O94Si22 | Ce11O47Si11 | A47B11C11 | [
"Ce",
"O",
"Si"
] | [
0.15942028985507245,
0.6811594202898551,
0.15942028985507245
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 138 | 3 | 3 | [
1,
1,
1
] | [
"is2re_train_4",
"s2ef_train_4"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/9143/MD_9895141866227932703799143.json | null | {"lmdb-system-id": 70657, "num-adsorbates": 2, "traj-id": "CeSiO4_mp-10523_bMPwMmOyme_Ax1sajv2pq", "hash": "989514186622793270379914362318125477238031602771806148867687592116451465812829522471641040732864593768466277899706392025033998652794007924998450135917444", "id": "MD_9895141866227932703799143"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002434497228531858304319 | 10024344972285318583043198118523959010169234525779866268871448646282916179804351979631330530707581977915078330989380129187216399580569702124542348360250433 | 2025-04-16T21:21:56 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -1,377.036769 | [
[
0.00250249,
-0.01075488,
0.25462728
],
[
0.00603571,
-0.00770935,
0.00219856
],
[
0.02086125,
-0.02572807,
-0.31029536
],
[
-0.05576792,
-0.0464357,
-0.14055794
],
[
0.29460146,
-0.00266862,
-0.20439259
],
[
0.12774337,
-0.280... | [] | null | null | null | null | null | null | 1.406831 | 0.148066 | null | CO_7230156126749726376729828 | 723015612674972637672982870161632499297336693683026748370125274253453300073230367427678191957256917366608932577137261227175342292627319874049057103644989 | 11711339872164884029304579353179047449650834792706774854926883217527447611057058249437307385681212314654129195420416751266233190947988624444890365029917354 | [
[
9.78526,
0,
0
],
[
-3.243311,
11.404622,
0
],
[
0,
0,
45.211264
]
] | [
[
5.21928656370389,
5.909964190497821,
19.06773033003776
],
[
1.4181252500645793,
5.47840200344204,
24.63903482093312
],
[
5.22917803462669,
5.90742780256502,
30.19396876524672
],
[
3.299151853888769,
10.988375307920458,
16.17623489866496
],
[
8.09... | [
true,
true,
true
] | H2Al73O112Sr3 | Al73H2O112Sr3 | A112B73C3D2 | [
"Al",
"H",
"O",
"Sr"
] | [
0.38421052631578945,
0.010526315789473684,
0.5894736842105263,
0.015789473684210527
] | [
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 190 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_14",
"s2ef_train_14"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/0261/MD_1266159607873388721100261.json | null | {"lmdb-system-id": 75942, "num-adsorbates": 1, "traj-id": "SrAl22O34_mp-531590_2HXsorj0ch_DpHf3Am15l", "hash": "1266159607873388721100261183277004672635087424684162877473923974313683984129847350185442125385953502547668914380275721898552049704049515522509683795436821", "id": "MD_1266159607873388721100261"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002418786642326978377388 | 10024187866423269783773887555002450774593878922758745049141612881323304186632216748368906947241493332035017848279945135036667339088989219893739289618830386 | 2025-04-16T22:03:29 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -941.20416 | [
[
0.00225775,
-0.00475433,
0.00240271
],
[
-0.00337016,
0.01423524,
0.00433139
],
[
0.0037045,
0.00230823,
0.00726195
],
[
0.00858454,
-0.01474022,
0.00779208
],
[
0.00264039,
0.01300114,
-0.01319409
],
[
-0.02018134,
-0.0096033... | [] | null | null | null | null | null | null | 0.055943 | 0.014117 | null | CO_2355046200685543236593305 | 2355046200685543236593305506416867297111235966028135918643637334632697124560509411824870356238394351073530697492975735026231493521782460745877890022468866 | 12616028982857126537553376372162355236941069996832566416268440368077722475127911857197097831951102170063309620423589748767757975373758496220887015372756585 | [
[
11.311927,
0,
0
],
[
2.827982,
11.99811,
2.827982
],
[
0,
0,
33.93578
]
] | [
[
8.40205580297151,
7.966164451457101,
14.446407498349021
],
[
2.61939283199493,
7.6602347229795,
14.406312139541102
],
[
8.478192083442451,
3.8161020692460004,
14.025480609009403
],
[
2.81775958011522,
3.8003922239364,
13.88257930137828
],
[
11.23... | [
true,
true,
true
] | Ag24O74Ta24 | Ag12O37Ta12 | A37B12C12 | [
"Ag",
"O",
"Ta"
] | [
0.19672131147540983,
0.6065573770491803,
0.19672131147540983
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
... | 122 | 3 | 3 | [
1,
1,
1
] | [
"is2re_train_291",
"s2ef_train_291"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/0003/MD_2465012544759389241430003.json | null | {"lmdb-system-id": 40475, "num-adsorbates": 2, "traj-id": "TaAgO3_mp-1187189_zkYIGPmNmF_Jz6r0hTaaD", "hash": "2465012544759389241430003256507896952876392128113967109859167958674432124584322769785751008713019911824997358317877924138206568602375211808016747820106154", "id": "MD_2465012544759389241430003"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002492894418181044095359 | 10024928944181810440953595718982394578089273337139206494945756285704702113805245904274805588913431302621913308838175578998022307215048396679473752419505237 | 2025-04-16T16:09:45 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -312.097979 | [
[
0.04121966,
0.07963071,
-0.14501997
],
[
-0.01454877,
0.01414533,
0.01551823
],
[
0.04577274,
0.10195574,
0.03516772
],
[
-0.05527657,
-0.05200336,
-0.1191066
],
[
0.12978643,
-0.01380332,
0.03046883
],
[
0.07283582,
0.0852493... | [] | null | null | null | null | null | null | 0.423253 | 0.196788 | null | CO_1252151082927264353546772 | 12521510829272643535467721906522302900405477866390768214053536386326337407771236254942102649556664070464683524285189026729910220681203141462542718927921511 | 1674390754128226998204785090475453949529634408377250331220830845952571867723408475147686689142193264559038093976810156505792461939551214315692810731358297 | [
[
7.659435,
0,
-2.7003
],
[
6.071608,
4.969802,
-1.744317
],
[
0,
0,
42.193518
]
] | [
[
-0.7181531052080999,
0.09290199972659999,
15.291343165466401
],
[
3.3088039726263005,
0.2671370455941,
13.752523207701689
],
[
3.56869400408251,
2.9879153844943396,
15.022792846877907
],
[
6.39298544926816,
2.12461977622784,
14.572333225360738
],
[
... | [
true,
true,
true
] | Fe12Mg18O26 | Fe6Mg9O13 | A13B9C6 | [
"Fe",
"Mg",
"O"
] | [
0.21428571428571427,
0.32142857142857145,
0.4642857142857143
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 56 | 3 | 3 | [
1,
1,
1
] | [
"is2re_train_39",
"s2ef_train_39"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/8645/MD_2608979557327371298928645.json | null | {"lmdb-system-id": 11170, "num-adsorbates": 0, "traj-id": "Mg3Fe2O5_mp-1286297_clean_bqOi8ipdho", "hash": "2608979557327371298928645717797212921932501998100332736700567812579047504107578112095686595103025817399425815290788344378757457964301780107094068977528230", "id": "MD_2608979557327371298928645"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002499173425687814004888 | 10024991734256878140048882005173803203657270073583672781245491162072691773223523399017050065634334027246441091519886515284481891063782701094596525931641071 | 2025-04-16T18:25:21 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -537.714253 | [
[
0.00131398,
0.00352111,
-0.00341287
],
[
-0.00651733,
-0.00094718,
0.00457185
],
[
-0.00328681,
-0.00674398,
0.01927846
],
[
0.00058036,
-0.00747577,
0.02020456
],
[
0.00106059,
-0.00479296,
-0.00530717
],
[
-0.00275739,
-0.00... | [] | null | null | null | null | null | null | 0.222697 | 0.057797 | null | CO_1135097357463478174772759 | 11350973574634781747727594450611250068794104586759952193572394940741254105495336882675560728587280593173384008448381392757291275975254177379107628170095889 | 2852891951216660242114632006111097358879155269291145297327206507189458619611329863098774439881167237878375317034210640560106229185381562547348658401205861 | [
[
12.930992,
0,
0
],
[
0,
12.870436,
3.584543
],
[
0,
0,
40.08084
]
] | [
[
4.89034393353728,
11.19780327544956,
28.21342208224713
],
[
11.37928938235984,
11.28775513876664,
28.19293030151002
],
[
4.84906135364752,
4.93102877975624,
20.01139995588502
],
[
11.31154766525952,
4.93883765939052,
20.01681373833981
],
[
1.6170... | [
true,
true,
true
] | CK32O49Ru16 | CK32O49Ru16 | A49B32C16D | [
"C",
"K",
"O",
"Ru"
] | [
0.01020408163265306,
0.32653061224489793,
0.5,
0.16326530612244897
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
6,
8,
8,
8,
8,
8,
... | 98 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_81",
"s2ef_train_81"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/3215/MD_5320654278186354971213215.json | null | {"lmdb-system-id": 35577, "num-adsorbates": 1, "traj-id": "K2RuO4_mp-17789_He9LGi7g9T_wHtLPGSPJT", "hash": "5320654278186354971213215046616443583169941467452249426280494884551256934261790837150295643116323162315404270426619983031433646428754704367556888568596188", "id": "MD_5320654278186354971213215"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
PO_1002413860763168556204314 | 10024138607631685562043147297006421526175094714477062046824950226964075805326073655889110347323254469830470714501109547586266357486412272661592569954654455 | 2025-04-17T18:48:22 | DS_jgaid7espcoc_0 | 1 | VASP | DFT-PBE+U | -273.635738 | [
[
0.02509602,
0.09856042,
0.02738746
],
[
0.01914658,
0.1065603,
0.0120368
],
[
-0.0130081,
-0.00534866,
0.10143218
],
[
0.02828183,
-0.14150174,
-0.04727545
],
[
0.02046391,
0.00447337,
-0.13110625
],
[
0.07179322,
0.02643718,
... | [] | null | null | null | null | null | null | 0.284492 | 0.105762 | null | CO_7176429042399305064242106 | 7176429042399305064242106595174376102011620166857478588799615090552653116767271769912660971512030692779364646451544177312311682343252544934795035352681559 | 12869411649840633048869972356266239165482367333678741052548883291762672881957639760032057768075868524733251993857379076742261039299041734883652299149120052 | [
[
10.994259,
0,
0
],
[
8.836833,
4.452403,
-3.298228
],
[
0,
0,
39.578736
]
] | [
[
15.44064724384908,
2.38442899423265,
11.7836611365658
],
[
8.686251826625972,
4.336610779947961,
11.846725069951198
],
[
14.85223457641695,
2.6592608268245406,
15.527085831995759
],
[
11.238442036872272,
0.16479732652736,
19.0301165740456
],
[
15... | [
true,
true,
true
] | H2Mo7O29Tl8 | H2Mo7O29Tl8 | A29B8C7D2 | [
"H",
"Mo",
"O",
"Tl"
] | [
0.043478260869565216,
0.15217391304347827,
0.6304347826086957,
0.17391304347826086
] | [
81,
81,
81,
81,
81,
81,
81,
81,
42,
42,
42,
42,
42,
42,
42,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 46 | 4 | 3 | [
1,
1,
1
] | [
"is2re_train_229",
"s2ef_train_229"
] | null | data/MD/1406/MD_4659817740060367412171406.json | data/MD/7954/MD_1309480864593958103607954.json | null | {"lmdb-system-id": 41836, "num-adsorbates": 1, "traj-id": "90423983570956_TlMoO4_TlMoO4-rutile_rnrlbz14E2_iiF6t1Pi6Q", "hash": "1309480864593958103607954223867808983506240730673450017549068483901535280998404056262005871022224369439516952906280584540967856336203449370682949036685591", "id": "MD_1309480864593958103607954"} | {"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"} |
End of preview. Expand in Data Studio
Cite this dataset
Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. OC22-S2EF-Train. ColabFit, 2023. https://doi.org/10.60732/68160e50
Cite this dataset
Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. OC22-S2EF-Train. ColabFit, 2023. https://doi.org/10.60732/68160e50This 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_jgaid7espcoc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
OC22-S2EF-Train
Description
Training configurations for the structure to total energy and forces task (S2EF) of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.
Dataset authors
Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon M. Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick
Publication
https://doi.org/10.1021/acscatal.2c05426
Original data link
https://fair-chem.github.io/catalysts/datasets/oc22.html
License
CC-BY-4.0
Number of unique molecular configurations
8356688
Number of atoms
668033119
Elements included
Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, Pb, Pd, Pt, Rb, Re, Rh, Ru, Sb, Sc, Se, Si, Sn, Sr, Ta, Te, Ti, Tl, V, W, Y, Zn, Zr
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
- 18
Size of the auto-converted Parquet files (First 5GB per split):
3.52 GB
Number of rows (First 5GB per split):
764,500
Estimated number of rows:
7,694,889