OC20 IS2RES -- Open Catalyst 2020 -- ColabFit
Collection
Datasets from Meta's OC20 -- Initial Structure to Relaxed Energy/Structure task -- in ColabFit format • 4 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000085697191679680290517 | 10000856971916796802905173479619259204828728735668073734500546917686900789848165305796352617107119460187119237205134968638066358697740042336846056684834189 | 2025-04-16T15:42:59 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -407.733266 | [
[
0.00180652,
0.19575246,
0.07883641
],
[
-0.00183667,
0.24125186,
-0.76340105
],
[
-0.00040873,
-0.0198897,
-0.04723187
],
[
-0.00121024,
-0.0795342,
-0.46783681
],
[
-0.0018935,
0.00720977,
-0.04010022
],
[
0.00319259,
-0.0143... | null | null | null | null | null | -1.136435 | null | 1.032864 | 0.212621 | null | CO_1099711355020725636229306 | 10997113550207256362293066027327346891633853391198000598316775107044088278808306649481885449919147444961614794114856880623826750873400205135624461839697524 | 12481652585568167759798261843280362669678789851255154998064005000075340341100340490606490502519946706634514572633774529363054513986135168163582554323384067 | [
[
11.38808578,
0,
0
],
[
2.84702145,
7.5324573,
1.34202845
],
[
0,
0,
40.26285235
]
] | [
[
5.69404289,
3.01298292,
14.96433334
],
[
5.69404289,
6.02596584,
16.84324006
],
[
0,
0,
19.79590254
],
[
2.84702145,
1.50649146,
17.38011794
],
[
2.84702145,
4.51947438,
19.25902426
],
[
5.69404289,
3.01298292,
21.67480886... | [
true,
true,
true
] | H2Al20Cu20NPt40 | Al20Cu20H2NPt40 | A40B20C20D2E | [
"Al",
"Cu",
"H",
"N",
"Pt"
] | [
0.24096385542168675,
0.24096385542168675,
0.024096385542168676,
0.012048192771084338,
0.4819277108433735
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 83 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2568598__config_136"
] | [
"open_catalyst_id:random2568598",
"materials_project_id:mp-12550",
"file:random2568598.extxyz",
"frame:136"
] | data/MD/4436/MD_1101490254272718749434436.json | data/MD/6907/MD_6714988822911141169696907.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[5.69, 1.59, 27.58]], "anomaly": 0, "bulk_id": 3877, "bulk_mpid": "mp-12550", "bulk_symbols": "AlCuPt2", "class": 0, "frame_number": "136", "miller_index": [2, 2, 1], "shift": 0.05, "system_id": "random2568598", "top": true, "hash": "6714988822911141169696907471614556751958760715769477019078292050044736588797523998808928436903987517515701116074981946247138677411916980065607918280235918", "id": "MD_6714988822911141169696907"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -406.596831135, "hash": "11014902542727187494344365363046412406963305803465960135300480770811397747945805445204197947269712506019276142529511668735507433136404855083022771890865397", "id": "MD_1101490254272718749434436"} |
PO_1000000543066895333306801 | 10000005430668953333068018120690788406629385417963029621115555283385490550157515869983375241240677748111732031067075464066944647613827286179924669609521288 | 2025-04-16T15:18:28 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -1,118.313621 | [
[
0.01570979,
0.03741507,
-0.01540185
],
[
-0.1232651,
0.13378951,
-0.08073485
],
[
-0.02164753,
-0.15417395,
-0.00215699
],
[
-0.38276577,
-0.12291905,
0.26998742
],
[
0.01395198,
-0.00931404,
0.74771595
],
[
0.00137879,
-0.000... | null | null | null | null | null | -1.099578 | null | 1.689545 | 0.551876 | null | CO_1175928917516748405247348 | 11759289175167484052473482649601865739442502610803638889023678100881348059910893357841456854283277138023894825685947994549153245621536676521791846177859684 | 1559488050352089139694790210831409177440530158068404719096472453383808654245032297070171200385391945450250310684419094462277639940022545680570495028853230 | [
[
15.15457328,
0,
0
],
[
-5.36754381,
14.67030952,
0
],
[
0,
0,
36.97554578
]
] | [
[
1.22007875,
4.04458365,
22.24976364
],
[
6.32172685,
0.29555363,
15.88052289
],
[
2.43677422,
2.2777435,
12.05325477
],
[
4.88353159,
5.94532088,
18.21584585
],
[
1.10487141,
7.33515476,
20.55116882
],
[
-1.34188595,
3.6675773... | [
true,
true,
true
] | H2Ga104Mn104N | Ga104H2Mn104N | A104B104C2D | [
"Ga",
"H",
"Mn",
"N"
] | [
0.4928909952606635,
0.009478672985781991,
0.4928909952606635,
0.004739336492890996
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
... | 211 | 4 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2552880__config_70"
] | [
"open_catalyst_id:random2552880",
"materials_project_id:mp-636105",
"file:random2552880.extxyz",
"frame:70"
] | data/MD/4788/MD_1037439389067996408814788.json | data/MD/5930/MD_4619988651912083385015930.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[9.62, 2.4, 23.91]], "anomaly": 0, "bulk_id": 734, "bulk_mpid": "mp-636105", "bulk_symbols": "Mn13Ga13", "class": 0, "frame_number": "70", "miller_index": [1, 1, 0], "shift": 0.182, "system_id": "random2552880", "top": true, "hash": "4619988651912083385015930956355738820509547902686163857835295902933219398345890445239815848928489337645327651878809001937165835341542446442111568597655718", "id": "MD_4619988651912083385015930"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -1117.214043325, "hash": "10374393890679964088147888412581543171838622947791635718921442478516801248060491959187916939085754813718610597321407814611702125000873538395745310927165961", "id": "MD_1037439389067996408814788"} |
PO_1000043122015548463425031 | 10000431220155484634250319630122158651779926091736309273407348164836148193589933441985788160226886748646118984976810038058382797039187139449230350280656139 | 2025-04-16T17:41:26 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -418.535362 | [
[
-6e-8,
-0.01646737,
-1.36594685
],
[
7.1e-7,
0.07216669,
-0.4997647
],
[
-2.2e-7,
-0.21251577,
-0.61259687
],
[
-1.4e-7,
0.01720966,
-1.38433552
],
[
9.5e-7,
0.05336853,
-0.56447024
],
[
-0.00000116,
-0.03859278,
0.2830329... | null | null | null | null | null | -1.471294 | null | 1.384442 | 0.57208 | null | CO_2630815908047871023080771 | 2630815908047871023080771103331108203456779901723900588974254947913146951834382819588600845959285602549868739759400439932978419669568395064397137017087565 | 5189433301850647169151689153951290170243330255402073275141571130229579549903207528372984954581445816084377108863962123320598007312556524954767071020207467 | [
[
10.21400034,
0,
0
],
[
0,
13.02086902,
0
],
[
0,
0,
30.64200102
]
] | [
[
0,
0,
12.76750053
],
[
0,
0,
16.17216727
],
[
1e-7,
0.04485442,
19.52968701
],
[
0,
6.51043451,
12.76750053
],
[
0,
6.51043451,
16.17216727
],
[
-1e-7,
6.51459038,
19.4464998
],
[
3.40466675,
0,
12.76750053... | [
true,
true,
true
] | CHHf18In18OPd36 | CHHf18In18OPd36 | A36B18C18DEF | [
"C",
"H",
"Hf",
"In",
"O",
"Pd"
] | [
0.013333333333333334,
0.013333333333333334,
0.24,
0.24,
0.013333333333333334,
0.48
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 75 | 6 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2151548__config_9"
] | [
"frame:9",
"materials_project_id:mp-1224492",
"file:random2151548.extxyz",
"open_catalyst_id:random2151548"
] | data/MD/5395/MD_7536299127053210933105395.json | data/MD/8990/MD_4880271079885448650558990.json | null | {"ads_id": 7, "ads_symbols": "*CHO", "adsorption_site": [[5.11, 1.95, 19.97]], "anomaly": 0, "bulk_id": 8376, "bulk_mpid": "mp-1224492", "bulk_symbols": "HfInPd2", "class": 0, "frame_number": "9", "miller_index": [1, 0, 0], "shift": 0.25, "system_id": "random2151548", "top": true, "hash": "4880271079885448650558990302584006846136313294562626993260782556236504150565073219817639355945244801968359785458702139151000673055096551118368082763059157", "id": "MD_4880271079885448650558990"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -417.06406730000003, "hash": "7536299127053210933105395110861509302024843482401046081199034990187903112807868637191400937509405661526871809866278647144874592774180168281765951857944974", "id": "MD_7536299127053210933105395"} |
PO_1000020657248866460200413 | 10000206572488664602004138508440933364122243855865875830441334469223298004491834798992869401128970962937501982207138361983762587653193490956876072564075742 | 2025-04-16T17:48:04 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -491.995496 | [
[
-0.06824386,
-0.05661249,
0.04144002
],
[
-0.06964491,
0.00857383,
0.02226926
],
[
-0.00391027,
0.01363464,
-0.02338542
],
[
0.0939943,
0.28230559,
-0.58973966
],
[
0.24441011,
0.08174779,
-0.55861853
],
[
-0.00990988,
-0.0244... | null | null | null | null | null | -0.87413 | null | 1.040223 | 0.204552 | null | CO_1408298901515614134085354 | 140829890151561413408535471081818044153986098867483561316802022342114929707567072489491760138704141045850116040070404602170328809686387954756081326550199 | 10167000026374630000235890716999538265773839092778447471567221715854484585850810764803365329656887690670822548844249344126112830641185756754770900648993497 | [
[
13.17697837,
0,
0.20095505
],
[
2.87466775,
16.52658641,
2.59846856
],
[
0,
0,
49.92833216
]
] | [
[
4.76696288,
12.05104352,
28.13457587
],
[
3.39955838,
1.0333192,
22.24994194
],
[
3.2955795,
6.36161642,
31.64428659
],
[
4.90682179,
6.54218144,
18.96377709
],
[
7.21784803,
14.63250739,
20.38023632
],
[
5.63175796,
14.646140... | [
true,
true,
true
] | C2H3O2Tl80Y48 | C2H3O2Tl80Y48 | A80B48C3D2E2 | [
"C",
"H",
"O",
"Tl",
"Y"
] | [
0.014814814814814815,
0.022222222222222223,
0.014814814814814815,
0.5925925925925926,
0.35555555555555557
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
... | 135 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2150239__config_73"
] | [
"materials_project_id:mp-1207757",
"file:random2150239.extxyz",
"open_catalyst_id:random2150239",
"frame:73"
] | data/MD/6926/MD_4735593640712876242986926.json | data/MD/4224/MD_1011126411622982100504224.json | null | {"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[4.31, 12.04, 36.65]], "anomaly": 0, "bulk_id": 3587, "bulk_mpid": "mp-1207757", "bulk_symbols": "Y6Tl10", "class": 0, "frame_number": "73", "miller_index": [1, 1, 2], "shift": 0.076, "system_id": "random2150239", "top": true, "hash": "10111264116229821005042249324379680109743941525734893007253350630889791142653041062287855987195285054267643847385615290981983163214408411685598401081847017", "id": "MD_1011126411622982100504224"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -491.12136608, "hash": "4735593640712876242986926932692919375708831160098327275634855744600980103008127184450551580523141516241296806599827013205333946828355955723843133809626056", "id": "MD_4735593640712876242986926"} |
PO_1000023625144239026816638 | 10000236251442390268166381074280889668520250511776631936354010220897028354582499631973604654826534097540522372905664596004210762906150336515800029832317621 | 2025-04-16T17:47:40 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -172.154657 | [
[
-0.322659,
0.38153579,
0.4885363
],
[
0.01506069,
0.14661835,
-0.31719171
],
[
0.37548319,
0.41109585,
-0.05830466
],
[
-0.57560541,
0.27200595,
0.44531505
],
[
0.32437124,
0.1851998,
-0.5864326
],
[
0.10122302,
-0.08544778,
... | null | null | null | null | null | 0.171684 | null | 1.135021 | 0.36519 | null | CO_2156513489116943733006295 | 2156513489116943733006295515549085395870371338882031693387693971266720521776588293857708630086610806409416612498656264437754909274801449430890972580307958 | 4393581534969580175533178355175116806286156601307785229984940307354225672413300761345694982078684971608115655914595917600759918174234444952345475886650917 | [
[
10.89896255,
0,
2.09750632
],
[
4.49798455,
12.31550477,
1.79786256
],
[
0,
0,
29.3650885
]
] | [
[
3.03984672,
2.59673453,
11.97148153
],
[
5.63483772,
2.59673453,
15.26756301
],
[
9.78682349,
2.59673465,
14.66827544
],
[
5.28883892,
6.15775239,
12.87041287
],
[
7.88383003,
6.15775239,
16.16649437
],
[
12.03581575,
6.157752... | [
true,
true,
true
] | H2As18NSn24 | As18H2NSn24 | A24B18C2D | [
"As",
"H",
"N",
"Sn"
] | [
0.4,
0.044444444444444446,
0.022222222222222223,
0.5333333333333333
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
7,
1,
1
] | 45 | 4 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random1204156__config_48"
] | [
"file:random1204156.extxyz",
"open_catalyst_id:random1204156",
"materials_project_id:mp-12531",
"frame:48"
] | data/MD/8032/MD_7333562127478434014478032.json | data/MD/0074/MD_6097415473474245867080074.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[10.39, 5.57, 21.27]], "anomaly": 0, "bulk_id": 522, "bulk_mpid": "mp-12531", "bulk_symbols": "As3Sn4", "class": 1, "frame_number": "48", "miller_index": [2, 1, -2], "shift": 0.115, "system_id": "random1204156", "top": true, "hash": "6097415473474245867080074671982166961576873935946317202124746370832370021915845753967899536810216791678136880550958432961720447677355971784863655445587309", "id": "MD_6097415473474245867080074"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -172.326340735, "hash": "7333562127478434014478032458918071154625693479553237053125409141661201291656030080540005650446386411203830875643968406107228102640808977301074642511003381", "id": "MD_7333562127478434014478032"} |
PO_1000025737064402259931788 | 10000257370644022599317885835790992787769582342002113246568993472748950408443363784181629808082555606633244750058740818464393872056239213945379085337281166 | 2025-04-16T20:58:52 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -133.239513 | [
[
-0.05055068,
-0.17363701,
-0.05244846
],
[
0.04444128,
-0.00323615,
-0.30231423
],
[
0.00326605,
0.01822672,
0.01333357
],
[
0.07765298,
0.05435226,
-0.11614269
],
[
-0.04256635,
0.04296818,
0.32391336
],
[
-0.0363583,
-0.0097... | null | null | null | null | null | -4.024909 | null | 0.499701 | 0.157888 | null | CO_6032988841513655897060568 | 6032988841513655897060568879696222726920572110596075893982130773682839986225098759982469925842730395203959154305164201557725003318389108866263574363577425 | 2153267940625629019014627966891514480216508869716589885090933600402107647529769657280799616232119191084092213678240923956562693549990408176074273883787879 | [
[
8.76445833,
0,
-0.16035391
],
[
-1.42374218,
13.98073823,
1.72300373
],
[
0,
0,
35.07184135
]
] | [
[
5.57356984,
2.46463526,
15.35665769
],
[
1.76686997,
12.95018894,
18.89101117
],
[
-0.65437496,
9.40769454,
20.67970737
],
[
5.80601809,
5.98534026,
22.37392007
],
[
0.02808021,
1.01767499,
16.95973321
],
[
4.95293771,
11.5297... | [
true,
true,
true
] | C2H8Ca16Ga8N2Zn24 | CCa8Ga4H4NZn12 | A12B8C4D4EF | [
"C",
"Ca",
"Ga",
"H",
"N",
"Zn"
] | [
0.03333333333333333,
0.26666666666666666,
0.13333333333333333,
0.13333333333333333,
0.03333333333333333,
0.4
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
31,
31,
31,
31,
31,
31,
31,
31,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
6,
6,
1,
1,
... | 60 | 6 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2533764__config_104"
] | [
"open_catalyst_id:random2533764",
"materials_project_id:mp-1227661",
"file:random2533764.extxyz",
"frame:104"
] | data/MD/8977/MD_6538774607849409823568977.json | data/MD/9349/MD_1182439184502754197049349.json | null | {"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[4.24, 4.03, 22.48]], "anomaly": 0, "bulk_id": 8741, "bulk_mpid": "mp-1227661", "bulk_symbols": "Ca2Zn3Ga", "class": 0, "frame_number": "104", "miller_index": [2, 1, 1], "shift": 0.104, "system_id": "random2533764", "top": false, "hash": "11824391845027541970493495487390579616037562049621348603839712165926273287523719274840860792462698794477074635124219679326271521126861909947043617188954788", "id": "MD_1182439184502754197049349"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -129.21460383000002, "hash": "6538774607849409823568977756546746011294320146629980060608900549534357612445258843873001307028524083779317316599459623343900367008509599544661310530818972", "id": "MD_6538774607849409823568977"} |
PO_1000030778456415540310352 | 1000030778456415540310352135700782119630722318846838246322657908292921412061358580210106582847524605936557488154986813796272724831549650374389291491841498 | 2025-04-16T20:47:06 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -556.883662 | [
[
0.08907017,
0.10389267,
-0.08216285
],
[
-0.19009426,
0.090192,
-0.10286087
],
[
-0.00420132,
0.03083396,
0.28605453
],
[
0.00286404,
-0.04164717,
-0.06802354
],
[
0.19366806,
0.00151578,
-0.17009889
],
[
0.04113144,
-0.175300... | null | null | null | null | null | -1.327009 | null | 1.64882 | 0.377508 | null | CO_5547874357756512208623248 | 5547874357756512208623248215055710965214364470861387311977093802598258146684931451832638273251046675376424080207108531505774861441240880093056770595880401 | 359030043918384382037944840802552305890238216545515865106249408072032724646510990838363710285708854000529751607976677415174256764608479133264704847187201 | [
[
22.35551364,
0,
3.5352507
],
[
6.58743486,
7.97914277,
-0.25556698
],
[
0,
0,
31.05055533
]
] | [
[
12.28268498,
6.77181134,
15.08643398
],
[
19.90740346,
5.17598278,
18.62168447
],
[
20.42604527,
0.38849712,
15.34200086
],
[
5.13334293,
3.51373816,
18.55756819
],
[
12.85254182,
1.91429785,
21.77565409
],
[
7.36709732,
0.782... | [
true,
true,
true
] | H2NSb30Zr50 | H2NSb30Zr50 | A50B30C2D | [
"H",
"N",
"Sb",
"Zr"
] | [
0.024096385542168676,
0.012048192771084338,
0.3614457831325301,
0.6024096385542169
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
... | 83 | 4 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2509320__config_40"
] | [
"materials_project_id:mp-2649",
"file:random2509320.extxyz",
"frame:40",
"open_catalyst_id:random2509320"
] | data/MD/1295/MD_1279863462415593020941295.json | data/MD/0510/MD_9250619874363118112530510.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[10.62, 3.03, 21.69]], "anomaly": 0, "bulk_id": 2973, "bulk_mpid": "mp-2649", "bulk_symbols": "Zr10Sb6", "class": 1, "frame_number": "40", "miller_index": [2, 1, 2], "shift": 0.039, "system_id": "random2509320", "top": true, "hash": "9250619874363118112530510296821025654932485569245176933854482767029515830359452262898392508791600583340489864647804417591322410208320498563127274736120713", "id": "MD_9250619874363118112530510"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -555.556652575, "hash": "12798634624155930209412951032393607544346323834060438360184337506847732488821739549668470636980016427081625772991580303873024469501382458513860493912339314", "id": "MD_1279863462415593020941295"} |
PO_1000082260610830573659568 | 10000822606108305736595683527182415392841910543796340884411223953158635062032563051624899491811928932420467557052911009227962366381541499796322409411098164 | 2025-04-16T18:42:23 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -41.71641 | [
[
0.1595268,
-0.04715712,
0.35982806
],
[
0.00082767,
-0.01571941,
0.01539571
],
[
-0.03057094,
-0.02042877,
-0.19476897
],
[
0.18490374,
0.29008188,
-0.32844812
],
[
-0.10921828,
0.02785292,
-0.24021406
],
[
0.10451771,
0.01881... | null | null | null | null | null | 6.526574 | null | 0.955353 | 0.182853 | null | CO_2991603465121075101583087 | 2991603465121075101583087277946272764325922968070509412348310087878565024129043625491446361116364961848397625516130323624815828885641712910129529567233839 | 8884026313538000019924815347060677672963388129041033665196155730065653299506511918900391985606138885459786105906667575334771077300146533063539361490081969 | [
[
13.13700261,
0,
-5.67341698
],
[
4.33990876,
12.33715405,
1.02606036
],
[
0,
0,
36.0926226
]
] | [
[
8.59835656,
11.9944553,
13.89436916
],
[
5.70508408,
3.76968601,
16.21804772
],
[
7.1369302,
7.88426778,
19.52227642
],
[
2.31005351,
0.34269875,
17.37988652
],
[
3.7288628,
4.46248285,
20.66714544
],
[
5.20332599,
8.56746804,... | [
true,
true,
true
] | HHg36NO2Sr12 | HHg36NO2Sr12 | A36B12C2DE | [
"H",
"Hg",
"N",
"O",
"Sr"
] | [
0.019230769230769232,
0.6923076923076923,
0.019230769230769232,
0.038461538461538464,
0.23076923076923078
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
7,
8,
8,
1
] | 52 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2579627__config_10"
] | [
"materials_project_id:mp-1080552",
"frame:10",
"open_catalyst_id:random2579627",
"file:random2579627.extxyz"
] | data/MD/6091/MD_6054804963078108417646091.json | data/MD/1708/MD_9574288415381854670251708.json | null | {"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[6.54, 10.21, 23.03]], "anomaly": 2, "bulk_id": 2915, "bulk_mpid": "mp-1080552", "bulk_symbols": "Sr2Hg6", "class": 0, "frame_number": "10", "miller_index": [2, 0, 1], "shift": 0.167, "system_id": "random2579627", "top": true, "hash": "9574288415381854670251708131994868509746161800590357497522981367309903794061768992651882594277388500488510366018293903972560790662177385265729833347225694", "id": "MD_9574288415381854670251708"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -48.242984155, "hash": "6054804963078108417646091766287510321975599099503834840257321460658108098083656694511386748169554758393094684258457306033640848603923769685991720037386732", "id": "MD_6054804963078108417646091"} |
PO_1000097453685073344692720 | 10000974536850733446927205795188462303259110514002869298066214624464094314577638943833296670103552879604422050623526929419240749474491980281138926456055737 | 2025-04-16T20:48:22 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -151.803188 | [
[
0.00743943,
0.01376883,
-0.0681217
],
[
0.00563612,
0.00394405,
-0.00410861
],
[
-0.1665146,
0.09949303,
-0.04341267
],
[
0.2259657,
-0.17501323,
-0.16280462
],
[
0.00338747,
0.00819039,
-0.00099634
],
[
-0.20231626,
0.2394149... | null | null | null | null | null | 0.790296 | null | 0.802547 | 0.227242 | null | CO_6786871038944110988625963 | 6786871038944110988625963274864285216335352552899292419818614727963839921184294564735502428221534445619256568081643666771250179839956513075954063835803739 | 9469574435345222034655503268368544860775616203814266196157908040199126296426344765595079072324432997847792737344683203973163918825620817783869453400844261 | [
[
15.66161396,
0,
-1.65280992
],
[
5.80929101,
8.04913491,
0.71438931
],
[
0,
0,
38.8219558
]
] | [
[
8.61436838,
0.95924728,
19.81386058
],
[
8.97136183,
6.93134044,
23.83408784
],
[
13.98209463,
2.97153101,
16.34409257
],
[
3.68820691,
4.98381474,
14.5271341
],
[
17.9939089,
3.46809027,
22.4181232
],
[
12.41497182,
1.0530364... | [
true,
true,
true
] | H2Au16K16NSe16 | Au16H2K16NSe16 | A16B16C16D2E | [
"Au",
"H",
"K",
"N",
"Se"
] | [
0.3137254901960784,
0.0392156862745098,
0.3137254901960784,
0.0196078431372549,
0.3137254901960784
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
7,
1,
1
] | 51 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2523344__config_301"
] | [
"open_catalyst_id:random2523344",
"frame:301",
"materials_project_id:mp-9881",
"file:random2523344.extxyz"
] | data/MD/7600/MD_8845560709379270874447600.json | data/MD/1105/MD_6629751085519972568851105.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[15.01, 1.8, 25.48]], "anomaly": 0, "bulk_id": 6397, "bulk_mpid": "mp-9881", "bulk_symbols": "K2Se2Au2", "class": 2, "frame_number": "301", "miller_index": [1, 2, 1], "shift": 0.02, "system_id": "random2523344", "top": true, "hash": "6629751085519972568851105431286168890113635550795959377182702296790538238016729545814012868173554136595199939718560157222873931176420036308848753194091935", "id": "MD_6629751085519972568851105"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -152.593484265, "hash": "8845560709379270874447600735166397187775725468601993307388488902984683430082859064551005201628659380070428799892291549970533128389848752683288096632437023", "id": "MD_8845560709379270874447600"} |
PO_1000084110245313588178300 | 10000841102453135881783002153042354609503253236813606471249329327042528011680546769283498031393212512721262151789773748705420433461957383411924809219409955 | 2025-04-16T20:57:06 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -359.270346 | [
[
-0.05902156,
0.0131034,
0.0740146
],
[
0.23541757,
0.2252694,
-0.88521699
],
[
0.00716991,
0.06217705,
-0.32649418
],
[
0.02781692,
-0.00201106,
-0.00712078
],
[
0.16042052,
-0.05911001,
0.34179938
],
[
0.03128157,
-0.02948083... | null | null | null | null | null | -2.976687 | null | 1.498633 | 0.299412 | null | CO_2181739569064367693210187 | 2181739569064367693210187921042648530315071751323607564314860757511113687626531566614652120679357260972717923761294159656558159460540608373654352188181042 | 641836816160373486244531573732518004677260483846704200641412873438990791471276068785798515593391220437496614368723157644639913211485798206933151515543022 | [
[
11.56132007,
0,
0.4616465
],
[
0.66929046,
8.46298733,
0.78953944
],
[
0,
0,
35.10204997
]
] | [
[
5.78995574,
0.1175415,
17.54904998
],
[
2.53110727,
7.64019691,
14.19675257
],
[
4.16053144,
3.87886916,
15.87290127
],
[
0.32200681,
5.68563961,
23.67266196
],
[
2.30801045,
4.81920108,
19.78391453
],
[
3.76902248,
0.89566275... | [
true,
true,
true
] | C2H3O2Pb12Zr36 | C2H3O2Pb12Zr36 | A36B12C3D2E2 | [
"C",
"H",
"O",
"Pb",
"Zr"
] | [
0.03636363636363636,
0.05454545454545454,
0.03636363636363636,
0.21818181818181817,
0.6545454545454545
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
6,
1,
1,
1,
8,
... | 55 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random1728647__config_76"
] | [
"frame:76",
"materials_project_id:mp-1187844",
"file:random1728647.extxyz",
"open_catalyst_id:random1728647"
] | data/MD/5780/MD_1195151115387962923035780.json | data/MD/9528/MD_6527246393233222057719528.json | null | {"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[4.41, 4.53, 23.66]], "anomaly": 0, "bulk_id": 3505, "bulk_mpid": "mp-1187844", "bulk_symbols": "Zr3Pb", "class": 0, "frame_number": "76", "miller_index": [2, 1, 1], "shift": 0.042, "system_id": "random1728647", "top": true, "hash": "6527246393233222057719528753940130023520978126230241783082677650745792517180915976948878044656042674011977514470286237505756411624795988894621199736007916", "id": "MD_6527246393233222057719528"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -356.29365861, "hash": "11951511153879629230357808320118882282179133080184125919919623001731642402653938332228868849313787506041744982390023928397181601412204714551200129768769425", "id": "MD_1195151115387962923035780"} |
PO_1000082281833328522341011 | 10000822818333285223410114256857182894329718279995432010747152233735708659750696481699482383739104949798079168027786583831322629747424602723460027283796642 | 2025-04-16T18:53:17 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -398.868315 | [
[
-0.16774016,
0.10827619,
-0.18022637
],
[
0.09439727,
0.05357859,
-0.00249558
],
[
0.03275114,
-1.29875487,
1.56171275
],
[
0.02243075,
0.05515846,
0.01916927
],
[
-0.05636951,
-0.20139601,
-0.46076743
],
[
0.0437098,
0.776597... | null | null | null | null | null | 4.125057 | null | 2.301837 | 0.598052 | null | CO_7480320906724478037837065 | 7480320906724478037837065935705827456753798122696020932038728292106006836006694747122414706635445880163160072407368343680460600048151351724886328389377375 | 1685398218816282022113949316271795733296298240879054892947444317383842339695118420308596046785320327720419584952773039048728856696624363184819272972143623 | [
[
10.47101598,
0,
0
],
[
0,
12.0321323,
4.28165225
],
[
0,
0,
40.3702786
]
] | [
[
0.87258463,
8.89612523,
23.10151837
],
[
0.73635462,
2.82262104,
25.81102868
],
[
2.617754,
3.13600707,
18.52264159
],
[
2.60413822,
9.42767547,
25.7521017
],
[
0.87258463,
1.90672695,
22.77758323
],
[
0.87258463,
7.9227931,
... | [
true,
true,
true
] | HNNb24O2Se36 | HNNb24O2Se36 | A36B24C2DE | [
"H",
"N",
"Nb",
"O",
"Se"
] | [
0.015625,
0.015625,
0.375,
0.03125,
0.5625
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 64 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random1906176__config_113"
] | [
"materials_project_id:mp-2330",
"frame:113",
"file:random1906176.extxyz",
"open_catalyst_id:random1906176"
] | data/MD/4208/MD_3007923040208675993984208.json | data/MD/6760/MD_1168812669670265316246760.json | null | {"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[9.6, 6.46, 25.61]], "anomaly": 1, "bulk_id": 1287, "bulk_mpid": "mp-2330", "bulk_symbols": "Se6Nb4", "class": 2, "frame_number": "113", "miller_index": [1, 0, 1], "shift": 0.141, "system_id": "random1906176", "top": true, "hash": "11688126696702653162467600817932176227413927875123699516697391325832863759379523801617747440910968512980724233601166169297608207368245566843736460821484618", "id": "MD_1168812669670265316246760"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -402.993371975, "hash": "3007923040208675993984208472792284262625915885771314447423176823512706750131208104316830427501568880059337147847508602973609001640660033112581648597644803", "id": "MD_3007923040208675993984208"} |
PO_1000012342444183945044750 | 10000123424441839450447507435390702587771423349217692314465544419418016469256930776537121968438462024299688410393861921505200108546841986417166562561735353 | 2025-04-16T20:42:26 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -1,332.217183 | [
[
0.03364053,
0.79200654,
-1.57471524
],
[
0.00433887,
2.57620796,
1.94520182
],
[
-0.01688836,
-1.02948992,
-1.50341141
],
[
-0.0195204,
-1.41134123,
1.74092028
],
[
-0.00821476,
-2.3916979,
2.03372696
],
[
-0.01122586,
0.84173... | null | null | null | null | null | -1.717084 | null | 3.228107 | 0.725328 | null | CO_4430027123842754751468407 | 4430027123842754751468407892202112965414569975602497747297380180213156302148675488187711798834129740777102725602274229454144320127559678717449458171552393 | 2486781802984583358250935372067419873962347841481363119905037422479704194038386830453767201397801268355142737094264807848233362709438573122166942647546721 | [
[
11.47227065,
0,
0
],
[
0,
14.93001038,
2.87328184
],
[
0,
0,
31.60610021
]
] | [
[
8.60420299,
4.97667008,
13.8875289
],
[
8.60420299,
2.48833511,
12.45088801
],
[
8.60420299,
0,
13.8875289
],
[
2.86806766,
4.97667008,
13.8875289
],
[
2.86806766,
2.48833511,
12.45088801
],
[
2.86806766,
0,
13.8875289
]... | [
true,
true,
true
] | H2Mo72N73 | H2Mo72N73 | A73B72C2 | [
"H",
"Mo",
"N"
] | [
0.013605442176870748,
0.4897959183673469,
0.4965986394557823
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 147 | 3 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2569046__config_42"
] | [
"file:random2569046.extxyz",
"materials_project_id:mp-1078389",
"frame:42",
"open_catalyst_id:random2569046"
] | data/MD/5313/MD_5801311992595023280225313.json | data/MD/0050/MD_1267408158403215171900050.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[7.23, 5.96, 20.88]], "anomaly": 0, "bulk_id": 1675, "bulk_mpid": "mp-1078389", "bulk_symbols": "Mo4N4", "class": 2, "frame_number": "42", "miller_index": [2, 1, 0], "shift": 0.167, "system_id": "random2569046", "top": true, "hash": "12674081584032151719000505406410245086748173158432605582019245455245257332481411128259438951240975541430139697191882540220540888726360531788927247929803527", "id": "MD_1267408158403215171900050"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -1330.500099085, "hash": "5801311992595023280225313972766382885420795733590788629970358904011398316578179375320457140545958694171455203165524542568513551135139625125098724120455835", "id": "MD_5801311992595023280225313"} |
PO_1000058317662562314968281 | 10000583176625623149682812195536026305897501590914582695354574499367000427275956053882442498416698207922080308262916695338973393034310985359146093665774300 | 2025-04-17T17:35:57 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -135.157084 | [
[
-0.02954722,
0.03685708,
0.08743252
],
[
-0.0011887,
0.00061419,
-0.24893321
],
[
-0.0302739,
-0.02018992,
0.0873478
],
[
-0.00120893,
-0.00138851,
-0.2490001
],
[
0.02949529,
0.03685124,
0.08734793
],
[
0.00119852,
0.00061404... | null | null | null | null | null | 3.741743 | null | 0.473852 | 0.159808 | null | CO_4344394620272243766135487 | 4344394620272243766135487226422371104506186097447843315025579576680917893242502601550838851048984652998463928995662540622580834243802423767650531083507210 | 7415882987794859326807575815887116772980476448967344039176530045694446115561522149766093063911376708066207305904771938922402810417105277755328022072428570 | [
[
8.1490613,
0,
0
],
[
0,
8.1490613,
0
],
[
0,
0,
28.52171455
]
] | [
[
0,
2.00897692,
15.30777847
],
[
0,
2.00897692,
11.23324761
],
[
0,
6.08350757,
15.30777847
],
[
0,
6.08350757,
11.23324761
],
[
4.07453065,
2.00897692,
15.30777847
],
[
4.07453065,
2.00897692,
11.23324761
],
[
4.07... | [
true,
true,
true
] | HCd8NO2Pd24 | Cd8HNO2Pd24 | A24B8C2DE | [
"Cd",
"H",
"N",
"O",
"Pd"
] | [
0.2222222222222222,
0.027777777777777776,
0.027777777777777776,
0.05555555555555555,
0.6666666666666666
] | [
48,
48,
48,
48,
48,
48,
48,
48,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
8,
8,
1
] | 36 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2569198__config_110"
] | [
"open_catalyst_id:random2569198",
"frame:110",
"materials_project_id:mp-1183655",
"file:random2569198.extxyz"
] | data/MD/3426/MD_1157925374456567870203426.json | data/MD/9411/MD_1256826579843484271769411.json | null | {"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[2.04, 8.12, 18.37]], "anomaly": 2, "bulk_id": 3459, "bulk_mpid": "mp-1183655", "bulk_symbols": "CdPd3", "class": 0, "frame_number": "110", "miller_index": [1, 0, 0], "shift": 0.25, "system_id": "random2569198", "top": false, "hash": "12568265798434842717694119938485129886143551030895443102956301958025547849637178216554822519153869309558280006715132245258031315370157826440328218464713348", "id": "MD_1256826579843484271769411"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -138.89882714499998, "hash": "11579253744565678702034262077648020197777870382186600316120696780559415817114915065997186478348857333753391100276021045069895201941535732227354594890728366", "id": "MD_1157925374456567870203426"} |
PO_1000088575496050816327973 | 10000885754960508163279731719638796851731850142358331206477315984830555979556479512065308563505360759947765494515685116078421785794822213149129421828051468 | 2025-04-17T17:45:49 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -576.694794 | [
[
0.00314095,
0.69661168,
-0.90261821
],
[
-0.1442377,
-0.23072463,
-0.58243443
],
[
0.28002185,
-0.32993325,
-1.34465633
],
[
0.01607773,
-0.00133921,
0.03224364
],
[
-0.01175079,
-0.00085454,
-0.01602717
],
[
0.2262473,
0.0766... | null | null | null | null | null | -0.22268 | null | 2.354177 | 0.524891 | null | CO_8278880220029355051647657 | 8278880220029355051647657333497353297555876993243645720014784854162564810091531421685367756319913476878084019278093906063228282971317993567370766652718142 | 4517680183464005899117132454463407988426550945233602598161821723329804237746425668455455669964060027705911802869452545976867737620425739932869906048606707 | [
[
15.29079391,
0,
1.67688196
],
[
1.30124392,
10.11727596,
-1.16634298
],
[
0,
0,
30.76493534
]
] | [
[
7.95720244,
8.32100238,
15.81350321
],
[
1.24722178,
0.73304541,
14.13662125
],
[
3.483882,
3.2623644,
12.1318373
],
[
5.9031271,
5.86652725,
17.95828922
],
[
3.7386619,
0.7778699,
17.06012218
],
[
6.03234755,
3.2623644,
1... | [
true,
true,
true
] | CHAs24Hf24ORu24 | As24CHHf24ORu24 | A24B24C24DEF | [
"As",
"C",
"H",
"Hf",
"O",
"Ru"
] | [
0.32,
0.013333333333333334,
0.013333333333333334,
0.32,
0.013333333333333334,
0.32
] | [
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
44,
44,
44,
44,
44,
... | 75 | 6 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random611371__config_183"
] | [
"file:random611371.extxyz",
"frame:183",
"open_catalyst_id:random611371",
"materials_project_id:mp-1079079"
] | data/MD/4694/MD_3387672642365476680764694.json | data/MD/9118/MD_1152131006674683282199118.json | null | {"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[5.7, 1.16, 18.8]], "anomaly": 0, "bulk_id": 7202, "bulk_mpid": "mp-1079079", "bulk_symbols": "Hf3As3Ru3", "class": 1, "frame_number": "183", "miller_index": [2, 1, 1], "shift": 0.072, "system_id": "random611371", "top": false, "hash": "11521310066746832821991185273975348387580076150964200272625631646834433544786510050491199151922861955230462607599414607679271870994254118297745330742513504", "id": "MD_1152131006674683282199118"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -576.47211325, "hash": "33876726423654766807646946150134638315214653501471415487766667599216129613745392856922273843721045246012947943422151321874258571551678494308202728957557", "id": "MD_3387672642365476680764694"} |
PO_1000035777748883614843930 | 10000357777488836148439308970645675116103780648363301990941650305088192941986832255275727840745095298409666001921565648525077460148912261302287861335923648 | 2025-04-16T21:28:46 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -629.875779 | [
[
0.01501,
0.54157068,
-0.93324157
],
[
0.01819779,
-0.40192401,
0.65133475
],
[
-0.01218475,
-0.3570546,
0.28315768
],
[
0.0317772,
-0.68436157,
-0.09585779
],
[
-0.08110535,
0.03604242,
-0.01970399
],
[
-0.01767295,
-0.0214897... | null | null | null | null | null | -2.193394 | null | 1.372179 | 0.472543 | null | CO_1016054592158634361983334 | 10160545921586343619833348255698085202605335048479786002870552346738858799652520973933903839785611037157019230889039876646220488960540104921034567529887665 | 7402595972618345247208940547665523904220858726820786796818889276406978307708700855372415843883081618407308052746466451381952894939526815773456339997911908 | [
[
9.43796402,
0,
0
],
[
0,
14.69843816,
-6.29197601
],
[
0,
0,
31.45988007
]
] | [
[
1.57299403,
1.83730477,
12.19070353
],
[
1.57299403,
5.51191431,
9.04471552
],
[
1.57299403,
1.83730477,
15.33669153
],
[
1.57299403,
5.51191431,
12.19070353
],
[
1.58059131,
1.77895241,
18.60310809
],
[
1.5708587,
5.36478912,... | [
true,
true,
true
] | CHIr36OZr36 | CHIr36OZr36 | A36B36CDE | [
"C",
"H",
"Ir",
"O",
"Zr"
] | [
0.013333333333333334,
0.013333333333333334,
0.48,
0.013333333333333334,
0.48
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
... | 75 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random1299724__config_185"
] | [
"open_catalyst_id:random1299724",
"materials_project_id:mp-1017541",
"frame:185",
"file:random1299724.extxyz"
] | data/MD/9502/MD_1916925858608467506629502.json | data/MD/0121/MD_5788550059966456326410121.json | null | {"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[3.15, 5.21, 17.27]], "anomaly": 1, "bulk_id": 2565, "bulk_mpid": "mp-1017541", "bulk_symbols": "Zr2Ir2", "class": 0, "frame_number": "185", "miller_index": [2, 0, 1], "shift": 0.125, "system_id": "random1299724", "top": true, "hash": "5788550059966456326410121998016327078804892614264598464161988370309131699201436299877492157879781960588122571384429566599180655300938850621573537974615810", "id": "MD_5788550059966456326410121"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -627.68238553, "hash": "1916925858608467506629502470274437268479923931323850593063178469828674794515354091898297633356314600153711035407630120930282471735222195551933546384099232", "id": "MD_1916925858608467506629502"} |
PO_1000084618895656579149226 | 10000846188956565791492261014556383549194692569147511354603928299954669409001728796587820113056381676300375473617442939856389616773070111231092355690187888 | 2025-04-16T16:45:47 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -291.180953 | [
[
-0.00507868,
-0.07855271,
0.11588547
],
[
0.00557748,
-0.00144354,
-0.00581612
],
[
-0.06322107,
-0.08054754,
-0.01809716
],
[
0.07213717,
0.02065533,
0.04219739
],
[
0.00839202,
0.06506897,
-0.11917172
],
[
-0.0487504,
0.0359... | null | null | null | null | null | -1.448336 | null | 1.210965 | 0.231212 | null | CO_1712170940582456182547467 | 1712170940582456182547467202743444444593004590264588510252184435400977191195353531596590544929528347579535393223125243234948813331008115892813788792955912 | 7320240368077781312714147677250459971196187884944090082579730624117758942159537637605397640348779070920943992501036831836988000804172127181746772014885050 | [
[
11.16495856,
0,
-0.16082437
],
[
-0.24387938,
8.3887812,
0.64477591
],
[
0,
0,
35.15137528
]
] | [
[
0.0033872,
8.23390274,
18.59932627
],
[
2.16721772,
0.74858203,
22.00280226
],
[
3.83343085,
4.50555558,
20.21200541
],
[
0.16597345,
2.641382,
12.310913
],
[
1.9997022,
3.57346879,
16.26145903
],
[
3.75213772,
7.30181595,
... | [
true,
true,
true
] | CHCd12Zr36 | CCd12HZr36 | A36B12CD | [
"C",
"Cd",
"H",
"Zr"
] | [
0.02,
0.24,
0.02,
0.72
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
1
] | 50 | 4 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2573418__config_72"
] | [
"file:random2573418.extxyz",
"materials_project_id:mp-1188030",
"frame:72",
"open_catalyst_id:random2573418"
] | data/MD/2165/MD_8607277998782548286572165.json | data/MD/2174/MD_1317066514218396508172174.json | null | {"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[2.42, 5.97, 25.26]], "anomaly": 0, "bulk_id": 3284, "bulk_mpid": "mp-1188030", "bulk_symbols": "Zr3Cd", "class": 0, "frame_number": "72", "miller_index": [2, 1, 1], "shift": 0.042, "system_id": "random2573418", "top": false, "hash": "1317066514218396508172174719609641598166052068868804228663914138143848053166930970826877829680732262486440559488454618439919983423146070959470161060612150", "id": "MD_1317066514218396508172174"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -289.73261735, "hash": "8607277998782548286572165659226973025496566434575644559962739581959246127309715279002055517677936953599190033279771822411149728572361816552031562571917101", "id": "MD_8607277998782548286572165"} |
PO_1000052225111821306208130 | 10000522251118213062081308793587758073461776088067128448874233895625168503814754071450757889561711866555841757679849148652938401283172761891846074837050273 | 2025-04-16T15:44:09 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -159.614872 | [
[
-0.05667733,
0.4293891,
-0.15170384
],
[
-0.10752898,
0.3616064,
0.05896876
],
[
0.16310871,
-0.52495156,
1.60588345
],
[
0.19275052,
-0.01766758,
0.26226259
],
[
0.16884711,
0.1536906,
-0.46703779
],
[
-0.08319376,
0.0299553,... | null | null | null | null | null | 0.40275 | null | 1.697363 | 0.538376 | null | CO_3297751099986564259461106 | 3297751099986564259461106870524162300996729622905656634520038907585075490880181150402915153490433191865420551783426896746420007307683617154410492301607345 | 2782692770551613672969851648400845985701995166181247950467602230814469528962994569430477095636944318378359764247084929774733016742705682073932706646003352 | [
[
8.4143188,
0,
-0.415015
],
[
5.92999357,
6.72289684,
0.83253368
],
[
0,
0,
32.3266892
]
] | [
[
12.10782501,
4.7308102,
17.79303412
],
[
9.15060278,
3.74636869,
19.10950615
],
[
6.37010006,
2.04165146,
12.77702327
],
[
6.56236868,
6.07538957,
16.6752184
],
[
3.50123759,
0.6970721,
14.309854
],
[
6.4425402,
1.96887127,
... | [
true,
true,
true
] | CHAs10Co10S10 | As10CCo10HS10 | A10B10C10DE | [
"As",
"C",
"Co",
"H",
"S"
] | [
0.3125,
0.03125,
0.3125,
0.03125,
0.3125
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
6,
1
] | 32 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2581852__config_20"
] | [
"frame:20",
"open_catalyst_id:random2581852",
"file:random2581852.extxyz",
"materials_project_id:mp-553946"
] | data/MD/6608/MD_9112335703311009518816608.json | data/MD/7972/MD_1037206546277944522557972.json | null | {"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[8.37, 5.66, 19.5]], "anomaly": 0, "bulk_id": 4039, "bulk_mpid": "mp-553946", "bulk_symbols": "Co2As2S2", "class": 2, "frame_number": "20", "miller_index": [1, 2, 2], "shift": 0.137, "system_id": "random2581852", "top": true, "hash": "10372065462779445225579725537698147031825005209132823108174312655314901435385740256667361664447837830827200857048784875298276955184595961166615617661130261", "id": "MD_1037206546277944522557972"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -160.01762154, "hash": "9112335703311009518816608286263028706443636876293884345733642438620216089705507449604086071674687510680367880348392527760004352018421251876862478434233092", "id": "MD_9112335703311009518816608"} |
PO_1000031329858050235156614 | 10000313298580502351566145737758985501324927616320846686698950370750365348328627123243887115734827636236681243412868686236223428165948845440471810403086825 | 2025-04-16T17:06:23 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -668.697799 | [
[
-0.32361333,
-0.58558803,
-0.56677043
],
[
0.11617714,
0.73954927,
0.25737686
],
[
0.14103217,
-0.51350693,
0.25807222
],
[
-0.5283982,
-0.05795361,
-0.88628671
],
[
-0.29024361,
-0.15384436,
-0.53461259
],
[
-0.41441452,
-0.0... | null | null | null | null | null | 3.293288 | null | 1.510333 | 0.457156 | null | CO_7509606013329453803507750 | 7509606013329453803507750892611138424042692604808154795694977634352926716156542929105933695596635659987606257772531683603713791122478197386668465508080159 | 5446908492959179081046810421374112508678572965506948738958710908169876757898432306743676837267566087129954558608573522283433913095732759320208378904066914 | [
[
8.71620648,
0,
-5.03230416
],
[
0,
15.85931257,
-5.03230416
],
[
0,
0,
35.22612912
]
] | [
[
2.90540213,
15.27462507,
6.39522005
],
[
1.45270111,
0.5846875,
13.94367604
],
[
1.45270111,
7.34496879,
13.94367594
],
[
2.90540213,
8.51434378,
11.42752421
],
[
2.90540213,
11.89448443,
11.42752416
],
[
1.45270111,
3.9648281... | [
true,
true,
true
] | HFe72NO2Y24 | Fe72HNO2Y24 | A72B24C2DE | [
"Fe",
"H",
"N",
"O",
"Y"
] | [
0.72,
0.01,
0.01,
0.02,
0.24
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 100 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2524056__config_61"
] | [
"frame:61",
"file:random2524056.extxyz",
"open_catalyst_id:random2524056",
"materials_project_id:mp-1192321"
] | data/MD/1371/MD_1564900981250348170271371.json | data/MD/6582/MD_1095104078832282284256582.json | null | {"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[2.8, 1.83, 20.76]], "anomaly": 0, "bulk_id": 3843, "bulk_mpid": "mp-1192321", "bulk_symbols": "Y6Fe18", "class": 0, "frame_number": "61", "miller_index": [1, 0, 1], "shift": 0.272, "system_id": "random2524056", "top": true, "hash": "10951040788322822842565827976264337881784359938214654056278702277257109231631427655235349494687159373210039435035814990890733754775190375142330610491315838", "id": "MD_1095104078832282284256582"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -671.991086375, "hash": "1564900981250348170271371583546278653515555468416040016961635774359947797546662804625746779065940949340002933549852845201642970333584651760864738295442509", "id": "MD_1564900981250348170271371"} |
PO_1000073461202002713413977 | 10000734612020027134139771475465590636005134644466803148175696714277731840858289980145430565287227720436991556269887046642762308780019049053013223770864560 | 2025-04-16T15:44:35 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -319.347712 | [
[
-0.22414476,
-0.020517,
-0.42117715
],
[
-0.04336798,
0.00135113,
0.07501186
],
[
-0.00045585,
0.02332556,
-0.13573242
],
[
0.07413094,
-0.2398182,
-0.02004402
],
[
0.12020699,
0.05855294,
0.09274643
],
[
-0.03093222,
-0.08355... | null | null | null | null | null | -3.439658 | null | 0.727349 | 0.214979 | null | CO_4709214243893685282476724 | 4709214243893685282476724617384107085956011333835205723221068744225879439996355965784255514443398387828307866498676724354245806368262930663972502384410854 | 6926442374321535431101087221156458403439457592736354324572849589357140997010332621387853321800471777789212357184568920572746239688150931722395017635507930 | [
[
9.98626408,
0,
0
],
[
0,
9.98626408,
0
],
[
0,
0,
34.95192428
]
] | [
[
4.53051586,
2.9591822,
14.51677984
],
[
2.9591822,
2.03394984,
17.01334581
],
[
2.03394984,
4.53051586,
15.4420125
],
[
0.46261618,
0.46261618,
12.94544618
],
[
4.53051586,
2.9591822,
19.50991178
],
[
3.16723782,
2.35476696,
... | [
true,
true,
true
] | C2H8Ga32N2Pd32 | CGa16H4NPd16 | A16B16C4DE | [
"C",
"Ga",
"H",
"N",
"Pd"
] | [
0.02631578947368421,
0.42105263157894735,
0.10526315789473684,
0.02631578947368421,
0.42105263157894735
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 76 | 5 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random2535317__config_52"
] | [
"file:random2535317.extxyz",
"frame:52",
"open_catalyst_id:random2535317",
"materials_project_id:mp-1078526"
] | data/MD/3204/MD_1130499598025945963233204.json | data/MD/9060/MD_1157225257211684963249060.json | null | {"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[6.44, 2.72, 23.42]], "anomaly": 0, "bulk_id": 1619, "bulk_mpid": "mp-1078526", "bulk_symbols": "Ga4Pd4", "class": 0, "frame_number": "52", "miller_index": [1, 0, 0], "shift": 0.0, "system_id": "random2535317", "top": true, "hash": "11572252572116849632490609196474204787652435124650047537907171573280034737691234429154159289757777762155892057849884442868746437973857522368564854305990996", "id": "MD_1157225257211684963249060"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -315.90805447, "hash": "11304995980259459632332046897279668507304215087909878789301053904918278394882063814811375243878018124250340588539134634755773576350403133323646019852790268", "id": "MD_1130499598025945963233204"} |
PO_1000016747012709614862561 | 10000167470127096148625612966127219066537701265863771666036239936032566613858029120127088560161274757754262582449477256109216236536109180093460773734375642 | 2025-04-16T16:03:51 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -389.385369 | [
[
0.00026348,
0.00468476,
0.00138584
],
[
-0.06175433,
-0.01539481,
-0.02070024
],
[
0.00013058,
0.34755361,
-0.1432848
],
[
-0.0071452,
-0.08160926,
0.36072772
],
[
-0.00001782,
0.67779179,
1.76135124
],
[
-0.00232047,
0.851556... | null | null | null | null | null | -2.819678 | null | 2.15113 | 0.563029 | null | CO_3868405489959362058776240 | 3868405489959362058776240852830334884571021355842732233876673508256616707765420555713930131744192189027047631899006078224689770524665653718413950269628801 | 1945991728507628527705596197071320318268521142092064303012048003543382205168969108673869166257140318092021827463390804772090609186627616708251498890189681 | [
[
11.40125352,
0,
0
],
[
0,
8.06823438,
-3.80041784
],
[
0,
0,
34.20376056
]
] | [
[
1.9001849,
4.79431793,
17.97053247
],
[
0.00734286,
0.39107926,
19.61918573
],
[
1.90020896,
4.74417765,
14.0856592
],
[
0,
0.3741137,
15.98586801
],
[
1.90020896,
4.74417765,
10.28524106
],
[
0,
0.3741137,
12.18545021
]... | [
true,
true,
true
] | C2H8As27N2S9Zr18 | As27C2H8N2S9Zr18 | A27B18C9D8E2F2 | [
"As",
"C",
"H",
"N",
"S",
"Zr"
] | [
0.4090909090909091,
0.030303030303030304,
0.12121212121212122,
0.030303030303030304,
0.13636363636363635,
0.2727272727272727
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
... | 66 | 6 | 3 | [
1,
1,
1
] | [
"OC20_S2EF_val_ood_both__file_0168__config_3936",
"OC20_IS2RES_val_ood_both__file_random660995__config_86"
] | [
"system:random660995",
"file:168.extxyz",
"materials_project_id:mp-1215461",
"frame:frame86",
"file:random660995.extxyz",
"open_catalyst_id:random660995",
"frame:86"
] | data/MD/9311/MD_8053829043869375563519311.json | data/MD/4044/MD_3763907665663974044324044.json | null | {"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[1.9, 3.21, 21.57]], "anomaly": 2, "bulk_id": 8077, "bulk_mpid": "mp-1215461", "bulk_symbols": "Zr2As3S", "class": 2, "frame_number": "86", "miller_index": [1, 0, 1], "shift": 0.384, "system_id": "random660995", "top": false, "hash": "3763907665663974044324044432968828044972988335773105396708190232520801503349239821774875147768454890050728702444744348305522976666663222115883017285201865", "id": "MD_3763907665663974044324044"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -386.56569105000005, "hash": "8053829043869375563519311042473131727258496762993980881617636432720970460149015614173046658465612136730458696605450093594564470026692230705963427891446481", "id": "MD_8053829043869375563519311"} |
PO_1000033653104117701370766 | 10000336531041177013707663280031693108472350254241181355823336675875832682225266853560490836513928682307234369796942320163273143624634887717474916013038289 | 2025-04-16T16:54:34 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -570.709369 | [
[
0.02007301,
-0.12673077,
-0.03343844
],
[
-0.00819453,
0.1070987,
-0.56216068
],
[
-0.00380218,
-0.07062844,
1.41244319
],
[
-0.00150546,
0.00239425,
0.00066504
],
[
0.00771565,
-0.00494632,
0.01089076
],
[
-0.07410193,
-0.116... | null | null | null | null | null | 1.715382 | null | 1.414213 | 0.344973 | null | CO_1124580416901424221796292 | 11245804169014242217962923792558497833141045663963217448487320784987120098584070154985064438917734015867264835729103959759426908545968360463795797653543254 | 13107962062379948847633782522872931765377972423933589567293087350481148177927998908356218248062181149367218039828554462052798916660910326298561491665662642 | [
[
8.68038558,
0,
0
],
[
0,
10.63125773,
0
],
[
0,
0,
30.06973772
]
] | [
[
0,
5.09414436,
15.66132163
],
[
4.34019279,
8.63789691,
13.15551025
],
[
4.34019279,
1.55039172,
10.64969888
],
[
4.35060292,
1.49951466,
18.21665726
],
[
2.23552897,
5.18909574,
19.3023486
],
[
2.17009639,
8.63789691,
16.... | [
true,
true,
true
] | HMn16NO2Re16Ti32 | HMn16NO2Re16Ti32 | A32B16C16D2EF | [
"H",
"Mn",
"N",
"O",
"Re",
"Ti"
] | [
0.014705882352941176,
0.23529411764705882,
0.014705882352941176,
0.029411764705882353,
0.23529411764705882,
0.47058823529411764
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
... | 68 | 6 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random1568421__config_364"
] | [
"file:random1568421.extxyz",
"frame:364",
"open_catalyst_id:random1568421",
"materials_project_id:mp-972396"
] | data/MD/4665/MD_1170596791191098481034665.json | data/MD/9534/MD_1004861723731464202429534.json | null | {"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[2.17, 4.18, 21.09]], "anomaly": 0, "bulk_id": 4425, "bulk_mpid": "mp-972396", "bulk_symbols": "Ti2MnRe", "class": 0, "frame_number": "364", "miller_index": [2, 1, 1], "shift": 0.062, "system_id": "random1568421", "top": true, "hash": "10048617237314642024295347846945562585555983281442408706118244143645374262291003817720067075859149512366614138234721611628007097717980478160244251433768346", "id": "MD_1004861723731464202429534"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -572.424750365, "hash": "11705967911910984810346656526949586220151135978723528867096940758395421339168090014372567394326385789579680932608597346181432697024358544351067811773363732", "id": "MD_1170596791191098481034665"} |
PO_1000035783578822768463642 | 10000357835788227684636427807039772295269399066372705912161513555327648988527871584977934982194665442871423685061688914689153116455100211985079214927833798 | 2025-04-16T18:07:53 | DS_u9jm7oxyusjc_0 | 1 | VASP | DFT-rPBE | -499.525185 | [
[
-0.05881697,
-0.02453226,
0.04057718
],
[
-0.03301229,
-0.10091626,
-0.06337236
],
[
-0.00836281,
0.01576114,
0.24868967
],
[
0.01839186,
-0.00318654,
0.96439656
],
[
0.0638082,
-0.29487983,
0.37987281
],
[
0.00225387,
-0.0681... | null | null | null | null | null | -1.163887 | null | 1.657087 | 0.299625 | null | CO_3143181228556374592572555 | 3143181228556374592572555691267512705950910624011250925062093534811027505579738433856348742644807131199676408447432695342045128873732709880043010009887522 | 1236368727571326231954252271692005967970354931309005843756350508628618438691660184917976674179652834326667413784642013656485080660793057048963877444400613 | [
[
11.47657329,
0,
0
],
[
-2.86914332,
8.28250335,
2.34264571
],
[
0,
0,
35.1396857
]
] | [
[
0.00961981,
4.1629713,
24.5630341
],
[
-0.00903232,
0.82594192,
22.43951968
],
[
-3e-8,
7.48491459,
20.01227618
],
[
2.8691433,
5.82841392,
22.35492189
],
[
2.86914329,
2.51541258,
20.01227618
],
[
-3e-8,
4.17191325,
17.66... | [
true,
true,
true
] | H2NPd60Zr20 | H2NPd60Zr20 | A60B20C2D | [
"H",
"N",
"Pd",
"Zr"
] | [
0.024096385542168676,
0.012048192771084338,
0.7228915662650602,
0.24096385542168675
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 83 | 4 | 3 | [
1,
1,
1
] | [
"OC20_IS2RES_val_ood_both__file_random1561919__config_144"
] | [
"materials_project_id:mp-1017543",
"file:random1561919.extxyz",
"open_catalyst_id:random1561919",
"frame:144"
] | data/MD/0114/MD_1085542686139469529530114.json | data/MD/1497/MD_1003952933883506693271497.json | null | {"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[3.59, 5.41, 26.23]], "anomaly": 0, "bulk_id": 2560, "bulk_mpid": "mp-1017543", "bulk_symbols": "ZrPd3", "class": 0, "frame_number": "144", "miller_index": [2, 2, 1], "shift": 0.05, "system_id": "random1561919", "top": false, "hash": "10039529338835066932714972910124620066107055363265623626086013960358485995713022390936950593063022443086019964206654569232842124316283061998930239136288609", "id": "MD_1003952933883506693271497"} | {"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -498.361298105, "hash": "10855426861394695295301140387134612767886155493506422324526227418708316406611745523705906096709777833816723350573888271661455810467306906690637206931213603", "id": "MD_1085542686139469529530114"} |
End of preview. Expand in Data Studio
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 IS2RES val ood both. ColabFit, 2024. https://doi.org/10.60732/b8c9473b
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 IS2RES val ood both. ColabFit, 2024. https://doi.org/10.60732/b8c9473bThis 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_u9jm7oxyusjc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
OC20 IS2RES val ood both
Description
OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen adsorbates. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
Dataset authors
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
Publication
https://doi.org/10.1021/acscatal.0c04525
Original data link
https://fair-chem.github.io/catalysts/datasets/oc20.html
License
CC-BY-4.0
Number of unique molecular configurations
3665193
Number of atoms
308297930
Elements included
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy, adsorption 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
- 12
Size of the auto-converted Parquet files (First 5GB per split):
4.89 GB
Number of rows (First 5GB per split):
1,000,001
Estimated number of rows:
2,443,168