property_id stringlengths 28 28 | property_hash stringlengths 128 128 | last_modified timestamp[us]date 2026-05-19 01:44:07 2026-05-19 01:48:58 | dataset_id stringclasses 1
value | multiplicity int32 1 1 | software stringclasses 1
value | method stringclasses 1
value | energy float64 -2,319.21 -41.38 | atomic_forces listlengths 27 300 | cauchy_stress listlengths | cauchy_stress_volume_normalized bool 0
classes | electronic_band_gap float64 | electronic_band_gap_type stringclasses 0
values | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 0.2 49.9 | mean_force_norm float64 0.03 9.11 | energy_above_hull float64 | configuration_id stringlengths 28 28 | configuration_hash stringlengths 128 128 | structure_hash stringlengths 128 128 | cell listlengths 3 3 | positions listlengths 27 300 | pbc listlengths 3 3 | chemical_formula_hill stringlengths 8 29 | chemical_formula_reduced stringlengths 5 29 | chemical_formula_anonymous stringlengths 4 25 | elements listlengths 3 9 | elements_ratios listlengths 3 9 | atomic_numbers listlengths 27 300 | nsites int32 27 300 | nelements int32 3 9 | nperiodic_dimensions int32 3 3 | dimension_types listlengths 3 3 | names listlengths 1 1 | labels listlengths | metadata stringclasses 1
value | has_forces bool 1
class | has_stress bool 1
class | element_filter stringlengths 7 24 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4f1ffe011c5c2a7ecc4de3afb | 4f1ffe011c5c2a7ecc4de3afbc95f05c367dbe2a55abfec1c8d1d3e1a8ac91353aaafacaecb2bb46297b8705c17568da703e34c0cc7c55d481c23d1e9fe294cf | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -484.332968 | [
[
-0.0217136,
-0.14674923,
-0.24393212
],
[
0,
0,
0
],
[
-0.08635171,
-0.21687751,
-0.26844138
],
[
0,
0,
0
],
[
0.04799548,
-0.13307064,
-0.20706784
],
[
0,
0,
0
],
[
-0.05595049,
-0.1498232,
-0.18688943
]... | null | null | null | null | null | null | null | 8.672355 | 1.381065 | null | CO_0ae0b7ffe5c8053dd7f863d6c | 0ae0b7ffe5c8053dd7f863d6c7f00f7a65eb5e05c766ee7370af807d4a344fe215ddd94a0b8bc5e89f04423a95cfd0ccf06622b605baeb73042ba9c61bc0ae2e | cadb958c1adfd2a0486a0a5e78456c344cfa369e808f8d3b20a8dcb7d8238a21cdc38c9f36f7bf21e2c5d2a8127c71a41423882a1f4688fccae0be1cead655cc | [
[
11.13603243,
0,
0
],
[
0,
11.49304152,
0
],
[
0,
0,
44.56801621
]
] | [
[
2.7840081075,
1.1428785074165833,
20.568016027510097
],
[
2.7840081075,
1.1428785074165833,
16.85600523284076
],
[
2.7840081075,
6.889399267416583,
20.568016027510097
],
[
2.7840081075,
6.889399267416583,
16.85600523284076
],
[
6.496018880379892,... | [
true,
true,
true
] | C6H2CaCl16K12O38Ti12 | C6CaCl16H2K12O38Ti12 | A38B16C12D12E6F2G | [
"C",
"Ca",
"Cl",
"H",
"K",
"O",
"Ti"
] | [
0.06896551724137931,
0.011494252873563218,
0.1839080459770115,
0.022988505747126436,
0.13793103448275862,
0.4367816091954023,
0.13793103448275862
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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,... | 87 | 7 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11590__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,C,Ca,Cl,H,K,O,Ti, |
PO_448219520eae3495b98a15517 | 448219520eae3495b98a1551751405e8a3736bafaa81268bd9a0f6148a3ae907dbaa833422f11c932d6a213b79bca8a15a598d68d7158b3e90a0245aa3359768 | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -832.497687 | [
[
0.04168724,
-0.10093573,
0.06334768
],
[
0,
0,
0
],
[
0.03496842,
0.01516673,
-0.11786744
],
[
0,
0,
0
],
[
0.15264142,
0.14610833,
0.01799239
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[... | null | null | null | null | null | null | null | 1.197176 | 0.146218 | null | CO_04500715273c88b662d83839f | 04500715273c88b662d83839f3141e9fd3f515e711045f16f02a636581069eff7ea916bc050118b9e9dd4aadc7adddf7a8a2c1e207e05ddb60cae0b4767344c0 | 2363622501bef22d2f1714c9d53972a72016e21da5d026b21d0fc1c64b47951b526f2a7763cdd23d7679141dea179c9dc9c689d2382cba60ea2dbbace0316fa6 | [
[
11.49304152,
0,
0
],
[
0,
13.12394008,
-2.62478802
],
[
0,
0,
49.94711454
]
] | [
[
1.3383150350646336,
4.469188364177567,
23.340216103644025
],
[
1.1428785074165833,
1.968591012,
20.677874081204138
],
[
1.231107024322752,
9.87330233408339,
23.184448832276736
],
[
1.1428785074165833,
7.218167044000001,
20.67787419227679
],
[
1.0... | [
true,
true,
true
] | C9H4Cl20K20O63Ti20 | C9Cl20H4K20O63Ti20 | A63B20C20D20E9F4 | [
"C",
"Cl",
"H",
"K",
"O",
"Ti"
] | [
0.0661764705882353,
0.14705882352941177,
0.029411764705882353,
0.14705882352941177,
0.4632352941176471,
0.14705882352941177
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 136 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11589__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,C,Cl,H,K,O,Ti, |
PO_4260c33f5226e17ba2411da7b | 4260c33f5226e17ba2411da7b3a4cfc09bef65f47f0504a92a80cff14f5908e4652ca84f9e9ddd77bf6e19d765f1400af20310586d87349e9790c25225200199 | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -1,055.867822 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-1.81714151,
2.20986691,
0.85075267
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | null | null | null | null | null | null | null | 5.448411 | 0.327102 | null | CO_a903589aa07c4eff50e7c3942 | a903589aa07c4eff50e7c3942c518bcf5c8fde2456bd4b72f288f3661e0ded25e9fb4ba761da6549980ceba7ecf4466b7afa1667a78264074ee219e546b978b2 | af00409d58527983db2bb4c37435db1159b8c86af54a96350a7c05f1bad4d8db66723d09ca0054082009bcaf747d0b53419f3401afa9c747c11bc3e4045da282 | [
[
9.02761495,
0,
-0.51739906
],
[
-0.57649604,
20.74559268,
0.97117353
],
[
0,
0,
56.34227928
]
] | [
[
8.394609779073688,
9.684142656780718,
31.83897081645983
],
[
7.306227023832403,
5.535024120780718,
23.878708387689628
],
[
7.56217033631497,
17.98237972878072,
28.34442608795033
],
[
6.473787581073688,
13.833261192780718,
20.38416422260292
],
[
6... | [
true,
true,
true
] | C7H9Be60Cl20F120N | Be60C7Cl20F120H9N | A120B60C20D9E7F | [
"Be",
"C",
"Cl",
"F",
"H",
"N"
] | [
0.2764976958525346,
0.03225806451612903,
0.09216589861751152,
0.5529953917050692,
0.041474654377880185,
0.004608294930875576
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
9,
9... | 217 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11619__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,Be,C,Cl,F,H,N, |
PO_fdc5f45e9d5fb516b68ab6d58 | fdc5f45e9d5fb516b68ab6d58beb960d7fc857cf643ee15ad6f96424a3b0c2b3d74cf672cd4521c04a26f03eb33de8d73cb7c15c58df78e80e3bd4f7f0cf381e | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -507.860831 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1.14944678,
-0.23634716,
-3.12936667
],
[
0,
0,
0
],
[
-0.28029989,
-2.0998247,
-2.17149534
],
[
0,
0,
0
],
[
-0.93795798,
1.49956886,
-0.83448995
],... | null | null | null | null | null | null | null | 4.958158 | 0.891223 | null | CO_ba528f14f7dc112f2bd1b375a | ba528f14f7dc112f2bd1b375a61b5d3bf710ea6b0fa1bfd7be20616fa56eb6f021c97fe52158af53d63391f9143f2b7c5dde9b0b94043260f272558e7aa7bd0e | 5ad5fc22b7cb0d22cd6bda23727c17c22e0e3d84cb2a230ae25ef696ebecad2e5cf34ad1ade7fbac1b54123168f0c02f6f7d2e276f6607ba3eae4f5b3b030214 | [
[
9.04242962,
0,
0
],
[
-1.2622423,
12.2688253,
0
],
[
0,
0,
48.87671001
]
] | [
[
6.015897391238735,
0.14086341348767298,
18.50360508819517
],
[
5.384776241238734,
6.275276063487673,
25.116940184861935
],
[
7.621540600756977,
2.679436728373923,
18.497498432046523
],
[
7.16312464198964,
9.99499605873233,
26.434484240712298
],
[
... | [
true,
true,
true
] | C8H11Be24Cl12F48N2O5 | Be24C8Cl12F48H11N2O5 | A48B24C12D11E8F5G2 | [
"Be",
"C",
"Cl",
"F",
"H",
"N",
"O"
] | [
0.21818181818181817,
0.07272727272727272,
0.10909090909090909,
0.43636363636363634,
0.1,
0.01818181818181818,
0.045454545454545456
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9... | 110 | 7 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11624__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,Be,C,Cl,F,H,N,O, |
PO_3b502e61245034ed18c01b535 | 3b502e61245034ed18c01b53574980d0c935ba4116422579d9d0534ed1b15046ed8fb2a5e7857fba0ece015c3c525ec133e014c7b43ea62e716ff7254e78273e | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -1,066.215013 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-2.37020246,
2.75829884,
1.01050766
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | null | null | null | null | null | null | null | 5.272153 | 0.36145 | null | CO_dbdf003a999ac1262307596e3 | dbdf003a999ac1262307596e35ff41bdb227f3f825c4d8d375037ab3c0d3b425b010ca86aba45f6cc569d45725230c8c4d80f0eacc1a6a4f0ce64ae813607059 | cd4a06ea17070bbbd0306ce58d95a95130e101af6f12e9fe4c9a38ccdc2fe5bdd5afc5a18b584193a69a69982695295d89136a9f43525397ef21097bf631f86e | [
[
9.02761495,
0,
-0.51739906
],
[
-0.57649604,
20.74559268,
0.97117353
],
[
0,
0,
56.34227928
]
] | [
[
8.394609779073688,
9.684142656780718,
31.83897081645983
],
[
7.306227023832403,
5.535024120780718,
23.878708387689628
],
[
7.56217033631497,
17.98237972878072,
28.34442608795033
],
[
6.473787581073688,
13.833261192780718,
20.38416422260292
],
[
6... | [
true,
true,
true
] | C7H9Be60Cl20F120N | Be60C7Cl20F120H9N | A120B60C20D9E7F | [
"Be",
"C",
"Cl",
"F",
"H",
"N"
] | [
0.2764976958525346,
0.03225806451612903,
0.09216589861751152,
0.5529953917050692,
0.041474654377880185,
0.004608294930875576
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
9,
9... | 217 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11621__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,Be,C,Cl,F,H,N, |
PO_3d55f2afee5dc10a6673fafaa | 3d55f2afee5dc10a6673fafaa88ae614dd13f51702ef470a417baa5a1fb33b803d1df337dcca6c055952275973caacdc986b392ff2190c3a224dfc9181221a87 | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -514.659668 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00193246,
0.55472314,
-3.64028833
],
[
0,
0,
0
],
[
-0.55267154,
-2.85823074,
-1.62436832
],
[
0,
0,
0
],
[
-0.75222842,
1.35115701,
-0.68713406
],... | null | null | null | null | null | null | null | 4.532686 | 0.876741 | null | CO_3ee71eb166c7e5562b6d58e80 | 3ee71eb166c7e5562b6d58e801f2db9b2801cb161d6cb0aa4d3f5e361f0330a26564736bbad5da0418265ef9a37a18ab8e1e745ca03544664653e98ccf44bf81 | 619033c7575ec124a39c4211fd95db2fc3531c074594da100475de3acb9ff5bb7dc5ca8484c40634839b7198820d825ac07d8ed1706a8e9dee8419ac854d323e | [
[
9.04242962,
0,
0
],
[
-1.2622423,
12.2688253,
0
],
[
0,
0,
48.87671001
]
] | [
[
6.015897391238735,
0.14086341348767298,
18.50360508819517
],
[
5.384776241238734,
6.275276063487673,
25.116940184861935
],
[
7.621540600756977,
2.679436728373923,
18.497498432046523
],
[
7.383543615366987,
10.045986278185152,
26.237092225967213
],
[
... | [
true,
true,
true
] | C8H11Be24Cl12F48N2O5 | Be24C8Cl12F48H11N2O5 | A48B24C12D11E8F5G2 | [
"Be",
"C",
"Cl",
"F",
"H",
"N",
"O"
] | [
0.21818181818181817,
0.07272727272727272,
0.10909090909090909,
0.43636363636363634,
0.1,
0.01818181818181818,
0.045454545454545456
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9... | 110 | 7 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11622__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,Be,C,Cl,F,H,N,O, |
PO_f653408dea4f900ac3f43b88e | f653408dea4f900ac3f43b88e707aeac056adad7c23221e0d85b5feb58eae1aaaec02f91aebed6d62ff5b40dac708c5fbe60e7f56d14e6fa1bea6c76877a7f8d | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -615.248842 | [
[
0,
0,
0
],
[
0.05060497,
0.52031486,
-0.0042365
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.23432575,
0.13126507,
0.16647026
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | null | null | null | null | null | null | null | 3.444972 | 0.454706 | null | CO_76a9fb5bfd7a6e31c6dd23f39 | 76a9fb5bfd7a6e31c6dd23f39c5f5ace357fa7cf989682d71250d258bbae1721a39b9b9330c26b89f53543cb9057cfcbd7b3709377e46b5f221d23f2bdd4e372 | c4742e248cff3ac225e1d9b9d0024375843a828250c19869146f1f9b8a149fd250bb3778692d300176e5bf8f0b198b4a233e09471aa128105eca46fe30265b97 | [
[
11.49304152,
0,
0
],
[
0,
10.49915206,
0
],
[
0,
0,
47.18675805
]
] | [
[
1.1428785074165833,
1.96859101125,
20.249576239421565
],
[
1.0144033129244328,
4.384808435976632,
23.238252899518443
],
[
1.1428785074165833,
1.96859101125,
14.99999986026311
],
[
1.1428785074165833,
4.59337902625,
17.624787813908544
],
[
1.14287... | [
true,
true,
true
] | C5Cl16K16O48Ti16 | C5Cl16K16O48Ti16 | A48B16C16D16E5 | [
"C",
"Cl",
"K",
"O",
"Ti"
] | [
0.04950495049504951,
0.15841584158415842,
0.15841584158415842,
0.4752475247524752,
0.15841584158415842
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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,
... | 101 | 5 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11602__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,C,Cl,K,O,Ti, |
PO_b0457535f8217ad5e14e6a2ff | b0457535f8217ad5e14e6a2ff9715cdcc6b45d56f6a18839dea40b06a606c9ab242c6aeacde8e88f1a967a9acad8a9310145454e86319f1c4519d77896dcd25f | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -664.312261 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.75020158,
-0.33364501,
0.31579664
],
[
0,
0,
0
],
[
-0.05446072,
-0.27275133,
0.07985832
],
[
0.15752984,
-0.30707653,
0.20184954
],
[
-0.15288014,
0.03850916,
0.23201281
],
... | null | null | null | null | null | null | null | 3.448128 | 0.746602 | null | CO_1e049903914f9694edf7f375a | 1e049903914f9694edf7f375a829dc225eb5846b5e2dbc0689bf7cdb96ba848e1177f7ce018a824d3a99a69f8f24b44b12156799fbe2fe9866b83074debee52c | ee243c5776fc3429e0b033b2743e6163d4d25fc7bbcd4f915e22489097951c56973d93e9d651ac5ac27e502055d2ba8042a5096d385d543f0f448c8f832cf9f1 | [
[
13.26624593,
0,
-1.77032035
],
[
3.49475304,
12.26955409,
-4.94477948
],
[
0,
0,
48.17678435
]
] | [
[
12.984373169671043,
1.9089066728788493,
15.31091539742847
],
[
4.911391528421042,
2.6757538035038495,
17.081235496198477
],
[
1.7591827987144661,
4.310259874370007,
18.623633612970824
],
[
10.104655817171043,
3.442600934128849,
17.081235726736328
],
... | [
true,
true,
true
] | C7HCl20K16O53Ti16 | C7Cl20HK16O53Ti16 | A53B20C16D16E7F | [
"C",
"Cl",
"H",
"K",
"O",
"Ti"
] | [
0.061946902654867256,
0.17699115044247787,
0.008849557522123894,
0.1415929203539823,
0.4690265486725664,
0.1415929203539823
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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,
... | 113 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11605__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,C,Cl,H,K,O,Ti, |
PO_d2c7b575544c0ccb0bc419009 | d2c7b575544c0ccb0bc4190092364aba36024e80530781d6189633b9bcca4929e506bfd1c132656c7b16e898b0136a1e0137db4a4acb5903961e6e7ffabfd9f7 | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -832.332636 | [
[
0.0160959,
-0.09388808,
0.03637769
],
[
0,
0,
0
],
[
0.02965826,
-0.00473543,
-0.12867461
],
[
0,
0,
0
],
[
0.14814998,
0.13906008,
-0.00813204
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | null | null | null | null | null | null | null | 3.312722 | 0.202269 | null | CO_d06aec960bb2cffb2a97b1431 | d06aec960bb2cffb2a97b1431d4aaf17b73588f58b9f62830a6ef23cf9bbcf89c2b26fb4043080a65c6bd3f2a3d319586582e31319963ab881d943ecc7d4436a | 6f6dd1a2c3caca034ce257bc40edc3360cfd1daa5ca725b4c82b206bdd4225582ca905282aed30979d581d5cac6ee7d520cafe01eb2bbff4bb565ba9c8db4775 | [
[
11.49304152,
0,
0
],
[
0,
13.12394008,
-2.62478802
],
[
0,
0,
49.94711454
]
] | [
[
1.341703988217636,
4.469638909040514,
23.34786080482896
],
[
1.1428785074165833,
1.968591012,
20.677874081204138
],
[
1.2322758666453362,
9.872371453013514,
23.18721477695699
],
[
1.1428785074165833,
7.218167044000001,
20.67787419227679
],
[
1.07... | [
true,
true,
true
] | C9H4Cl20K20O63Ti20 | C9Cl20H4K20O63Ti20 | A63B20C20D20E9F4 | [
"C",
"Cl",
"H",
"K",
"O",
"Ti"
] | [
0.0661764705882353,
0.14705882352941177,
0.029411764705882353,
0.14705882352941177,
0.4632352941176471,
0.14705882352941177
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8... | 136 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11588__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,C,Cl,H,K,O,Ti, |
PO_e862f772c949f6728229b805e | e862f772c949f6728229b805e1180f991fedaa29366416756e8e8aca81f3aaf16cf132beac2eb05f6915319fee8e852c7b7eed8b92705edede21601ea4516645 | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -1,070.785417 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
2.15747123,
3.05877169,
0.85891649
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | null | null | null | null | null | null | null | 7.808392 | 0.449309 | null | CO_7f04aca1516620c732fbd0e10 | 7f04aca1516620c732fbd0e105b9bcd1a2766f277ecc9aee7c909c4f2223f94db1f6745089f8c899aa5a08a1cd966f446ce67405e876e387e02417ddfcc31dc9 | c8080b4178750b94184a9217151d89c8fc650bb5368073a2f84e259113110354d88e0245da23c47d6c27e2fa2be86881116906d19d6492f8f0efec8823f8f401 | [
[
9.02761495,
0,
0.51739906
],
[
0.57649604,
20.74559268,
0.97117353
],
[
0,
0,
56.57551909
]
] | [
[
8.821102066302991,
11.061450023219283,
19.27985161387655
],
[
7.732719311061708,
15.210568559219283,
27.24011329534807
],
[
7.988662713820425,
2.7632129512192827,
22.774395692199306
],
[
6.9002798683029924,
6.912331487219283,
30.73465793425203
],
[
... | [
true,
true,
true
] | C7H3Be60Cl28F120O | Be60C7Cl28F120H3O | A120B60C28D7E3F | [
"Be",
"C",
"Cl",
"F",
"H",
"O"
] | [
0.273972602739726,
0.0319634703196347,
0.1278538812785388,
0.547945205479452,
0.0136986301369863,
0.0045662100456621
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
9,
9... | 219 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11627__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,Be,C,Cl,F,H,O, |
PO_9165908415ec34d2d73d552e8 | 9165908415ec34d2d73d552e8023703ef795a767d574c165b19f75bebe4b1c1c9c463dc8fe02ccbe3fe64d4ae67ce591a0b5306c50919e621c0990b2ea4494f7 | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -1,065.786964 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-2.57303266,
2.86169691,
1.05701018
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | null | null | null | null | null | null | null | 20.523359 | 0.541032 | null | CO_0761e518448e78e88e7e8e3c3 | 0761e518448e78e88e7e8e3c3b7e830de37a7c838a97b3c97860e93d4b23e8c1d985aed290d8ddcc7400004f2e4a7bd7cc5dbb274f198d6b3b1fc1dfc65ce677 | 41f558a561f5f49d9e4c15e77ed3598c1df903c0b192cdc4dd3f9cf4c9633662dccce80a69474bf21a8a94db897571fb90bf5284a85d25272ef6e23f82aa2d37 | [
[
9.02761495,
0,
-0.51739906
],
[
-0.57649604,
20.74559268,
0.97117353
],
[
0,
0,
56.34227928
]
] | [
[
8.394609779073688,
9.684142656780718,
31.83897081645983
],
[
7.306227023832403,
5.535024120780718,
23.878708387689628
],
[
7.56217033631497,
17.98237972878072,
28.34442608795033
],
[
6.473787581073688,
13.833261192780718,
20.38416422260292
],
[
6... | [
true,
true,
true
] | C7H9Be60Cl20F120N | Be60C7Cl20F120H9N | A120B60C20D9E7F | [
"Be",
"C",
"Cl",
"F",
"H",
"N"
] | [
0.2764976958525346,
0.03225806451612903,
0.09216589861751152,
0.5529953917050692,
0.041474654377880185,
0.004608294930875576
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
9,
9... | 217 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11620__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,Be,C,Cl,F,H,N, |
PO_aede0e21255981cf0487d3ca0 | aede0e21255981cf0487d3ca023e2da8139aba1b2bf7b3bd13df34939ed0d21f053d29d0c215e05332da76fb6e50b9e276f55829bf66e6b2502796e6da2a5ef3 | 2026-05-19T01:44:07 | DS_lob79won5rp2_0 | 1 | VASP 6.3.2 | DFT-RPBE+D3 | -1,054.032885 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3.56652318,
0.42795827,
-0.96723251
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | null | null | null | null | null | null | null | 4.26459 | 0.269605 | null | CO_c56d85836c46de377a70c4978 | c56d85836c46de377a70c4978900c1c7812cf47ad199f7709a36dfad9478b69985ef0ec62378d199e1a760c06728ce7509b35e06bf75f578af74301a687c1cdf | 5ec115d47c85985cdcc56e64fe2e213770d9d65a2893008c33e3c8c2621696e9b91b0a875c160e2fac9a1d0e8acaee46f26a4ac283b88ad609d607d4be4585e3 | [
[
9.02761495,
0,
0.51739906
],
[
0.57649604,
20.74559268,
0.97117353
],
[
0,
0,
56.57551909
]
] | [
[
8.821102066302991,
11.061450023219283,
19.27985161387655
],
[
7.732719311061708,
15.210568559219283,
27.24011329534807
],
[
7.988662713820425,
2.7632129512192827,
22.774395692199306
],
[
6.9002798683029924,
6.912331487219283,
30.73465793425203
],
[
... | [
true,
true,
true
] | C7H3Be60Cl28F120O | Be60C7Cl28F120H3O | A120B60C28D7E3F | [
"Be",
"C",
"Cl",
"F",
"H",
"O"
] | [
0.273972602739726,
0.0319634703196347,
0.1278538812785388,
0.547945205479452,
0.0136986301369863,
0.0045662100456621
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
9,
9,
9,
9... | 219 | 6 | 3 | [
1,
1,
1
] | [
"Open_Catalyst_2025_OC25_Val__250729_evals_val_11625__fid_0"
] | null | {"input": {"EDIFF": "1e-6 eV", "ENCUT": "400 eV", "dipole_correction": "z-direction", "dispersion": "D3 with zero damping", "functional": "RPBE (non-spin-polarized)", "kpoints": "reciprocal density of 40", "sampling": "Short AIMD (10-50 steps, 1000K, NVT) or DFT relaxations (5 ionic steps); OOD bulk-solvent combination... | true | false | ,Be,C,Cl,F,H,O, |
End of preview. Expand in Data Studio
Cite this dataset
Sahoo, S. J., Maroschin, M., Levine, D. S., Ulissi, Z., Zitnick, C. L., Varley, J. B., Gauthier, J. A., Govindarajan, N., and Shuaibi, M. Open Catalyst 2025 OC25 Val. ColabFit, 2025. https://doi.org/None
Cite this dataset
Sahoo, S. J., Maroschin, M., Levine, D. S., Ulissi, Z., Zitnick, C. L., Varley, J. B., Gauthier, J. A., Govindarajan, N., and Shuaibi, M. Open Catalyst 2025 OC25 Val. ColabFit, 2025. https://doi.org/NoneThis 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_lob79won5rp2_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Open Catalyst 2025 OC25 Val
Description
The validation split of the Open Catalyst 2025 (OC25) dataset for solid-liquid interfaces. OC25 consists of single-point DFT calculations of catalyst/solvent/ion/adsorbate structures, covering 88 elements, 8 solvents (water, methanol, CCl4, DMSO, benzene, hexane, THF, diethyl ether), 9 ionic species (Cs+, OH-, Li+, SO4^2-, Ca^2+, [Me4N]+, HCO3-, H+, F-), and adsorbates from the OC20 set plus reactive intermediates. Surfaces are derived from 39,821 Materials Project bulk structures with miller indices <= 3. Structures are highly off-equilibrium, sampled from short ab initio molecular dynamics simulations (10-50 steps, 1000K, NVT) or short DFT relaxations (5 ionic steps). The validation split contains 203,630 structures representing out-of-distribution (OOD) bulk-solvent combinations (approximately 2.5% of ~260,000 unique pairings held out). Validation calculations used tighter DFT convergence (EDIFF=1e-6 eV) compared to the training set to provide higher-quality force labels. All DFT calculations used VASP 6.3.2 with the non-spin-polarized RPBE functional supplemented with D3 dispersion correction (zero damping), plane wave cutoff 400 eV, k-point reciprocal density of 40, and a dipole correction in the z-direction.
Dataset authors
Sushree Jagriti Sahoo, Mikael Maroschin, Daniel S. Levine, Zachary Ulissi, C. Lawrence Zitnick, Joel B Varley, Joseph A. Gauthier, Nitish Govindarajan, Muhammed Shuaibi
Publication
https://doi.org/10.48550/arXiv.2509.17862
Original data link
https://huggingface.co/facebook/OC25
License
CC-BY-4.0
Number of unique molecular configurations
203630
Number of atoms
29341418
Elements included
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, La, Li, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pm, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Xe, 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
- -