OMAT24 -- Open Materials 2024 -- ColabFit
Collection
Datasets from Meta's Open Materials 2024 in ColabFit format • 22 items • Updated
Datasets:
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001692767210555881257636 | 10016927672105558812576366962466442713278272669363152446013390971322400172057573903954484444653191367702455008833110005453940256681744546306363491329508040 | 2025-04-16T17:48:35 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -328.85736 | [
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[
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] | false | null | null | null | null | null | 3.446153 | 1.3222 | null | CO_7980715910375407831864904 | 7980715910375407831864904309725846567675306626389909177953319543429534564293416294007026377603332431210254139791673173468178825001817097532164620509009593 | 9493795905425131509279495913022490857389033402808853782923343327946770665566532927169582552535021298261429345061384401181652850062320534918033310807796267 | [
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[
1... | [
true,
true,
true
] | Ir18Ni18Pb36 | IrNiPb2 | A2BC | [
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... | 72 | 3 | 3 | [
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"OMat24__agm004105194_ABC2_3_spg225_0_aimd-from-PBE-3000-npt_ypfgq2_15__file_ix_51109"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001615100507470552489820 | 10016151005074705524898204279315090882703187455846575082952023043324233904598660429209591398610323342738575069072401699710666085748256794162276590640645814 | 2025-04-16T17:08:48 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -431.647957 | [
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[
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[
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] | false | null | null | null | null | null | 4.450537 | 1.507226 | null | CO_4103448038898727392158222 | 410344803889872739215822208943232379772378984043185275274762383302126076351022341110180564400318126852797856347884746667904568778783619500663867686359364 | 985126818469092972516807996408909318277771401918553306451788389717480124547578782414108646696141584109997509386120178367041499003313330326145294141798748 | [
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[
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... | 60 | 2 | 3 | [
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"OMat24__agm005531172_A2B3_85_spg12_0_aimd-from-PBE-3000-npt_02bec9_8__file_ix_26950"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001677905006070068513986 | 10016779050060700685139862779085893471917880374389489247639638394877757514252732973479175942845945588344245589362493332867288191997402159577754038061722332 | 2025-04-16T21:37:17 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -433.629934 | [
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[
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] | false | null | null | null | null | null | 4.037107 | 1.546802 | null | CO_7073863384818265252736617 | 7073863384818265252736617733392393485271063467847351662384626732322961771283374554607357658366915536090177507767547937682049252135807551265203999352342664 | 8223274086819745865190206598438480579976370949930202347799219809295033478040636946808310985326288667644252636361167231582127619823316406043349275132128429 | [
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[
3... | [
true,
true,
true
] | As18Mg18Zr36 | AsMgZr2 | A2BC | [
"As",
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... | 72 | 3 | 3 | [
1,
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] | [
"OMat24__agm004392298_ABC2_5_spg166_0_aimd-from-PBE-3000-npt_3l3gaz_11__file_ix_53000"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001854182312962851693549 | 10018541823129628516935496160677482048123700124831871419309190570939225080394163041193372995799001034513849607440723555356453279279210091724947960415730989 | 2025-04-16T18:49:16 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -156.972321 | [
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[
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] | false | null | null | null | null | null | 2.569323 | 0.661834 | null | CO_1113460174958186629816031 | 11134601749581866298160310236278630711555156757816769900471854383754782992948050210860063295202750984401822700748487944561515906225529535507656300824430683 | 2468984670707786638453504485176283940752343102919538256871651729070254822221377115280622026736994072781818627839449840231694825829635971319011414117366643 | [
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[
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[
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[
... | [
true,
true,
true
] | Cd24Ge24Sn12 | Cd2Ge2Sn | A2B2C | [
"Cd",
"Ge",
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... | 60 | 3 | 3 | [
1,
1,
1
] | [
"OMat24__agm002922738_AB2C2_106_spg139_0_aimd-from-PBE-3000-npt_mitfpg_10__file_ix_27972"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001833963881975965850933 | 10018339638819759658509334847623750898763121599873299900960861800991725573939784995306830664576725312219203372041270375033390078161631489846954015961322620 | 2025-04-17T17:45:49 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -281.902265 | [
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[
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] | false | null | null | null | null | null | 12.063935 | 2.878945 | null | CO_3111273446075387895432404 | 3111273446075387895432404620353512155460100857026519361526354651176820463634297517867784092966207281896855378592818549760772058599395797834039630573218740 | 6898777168524816124782254798746004626980186816758767844677790276009803083985310663738486608426025506884849178459167068095521855516707630196755613479925002 | [
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... | [
true,
true,
true
] | Cu12F12Ge12N24 | CuFGeN2 | A2BCD | [
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"F",
"Ge",
"N"
] | [
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9,... | 60 | 4 | 3 | [
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] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1001889994278858762462360 | 10018899942788587624623600987546581435105844297792858780441846073134381467797170578168293697371230747333825836179768534641265472504425430844649174191880395 | 2025-04-16T16:10:41 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -154.794321 | [
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[
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] | false | null | null | null | null | null | 3.808152 | 1.296574 | null | CO_5092608385432521349659894 | 5092608385432521349659894898046700202595195467226217454495780668564154024256736386682683171645169935305978316273729738845359191270091069311126601931170502 | 7653001452705634884079242204411402988322439696076847917367854469130647650923247807782931060830141383722602008498139201797749761613764583853723890598861771 | [
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[
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[
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],
[
... | [
true,
true,
true
] | In16Na8Pb32 | In2NaPb4 | A4B2C | [
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"Na",
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] | [
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PO_1001840437238524364372510 | 10018404372385243643725106212192348771395234854872121917360727447240138420281908471022786337761642503357691897396051073083951455970718608407063107870123129 | 2025-04-16T21:51:46 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -137.786234 | [
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PO_1001861104057604419894312 | 10018611040576044198943124200600184319376532187015595085318140527614176741810241639258447902790167034715380501243391722672878870789433303980154496979043883 | 2025-04-16T21:56:50 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -226.635138 | [
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PO_1001815644941546352432951 | 10018156449415463524329515093857559849721835073304950321602823063744401633690050026809519594057836028599038901944614713956857947553897405027874257328619196 | 2025-04-16T21:57:13 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -240.569647 | [
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PO_1001769024955636620006964 | 1001769024955636620006964945937161987626944919236839236474679101403788535667325643586596022360981365704045053392276055000354006202386771245833792529811002 | 2025-04-16T17:41:23 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -257.386004 | [
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PO_1001720289937045497875639 | 10017202899370454978756399287683849926305023322364848521996501990173469493309780530222143522097312990813769565037299505819536848193310039319792872948514259 | 2025-04-16T21:21:36 | DS_krd83tt1g6wd_0 | 1 | VASP | PBE+U | -211.316095 | [
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End of preview. Expand in Data Studio
Cite this dataset
Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. OMat24 validation aimd-from-PBE-3000-npt. ColabFit, 2025. https://doi.org/10.60732/3b112bfe
Cite this dataset
Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. OMat24 validation aimd-from-PBE-3000-npt. ColabFit, 2025. https://doi.org/10.60732/3b112bfeThis 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_krd83tt1g6wd_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
OMat24 validation aimd-from-PBE-3000-npt
Description
The val_aimd-from-PBE-3000-npt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in subdatasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.
Dataset authors
Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi
Publication
https://doi.org/10.48550/arXiv.2410.12771
Original data link
https://fair-chem.github.io/inorganic_materials/datasets/omat24.html
License
CC-BY-4.0
Number of unique molecular configurations
59516
Number of atoms
4036396
Elements included
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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