sAlex -- ColabFit
Collection
Datasets from sAlex, the fine-tuning dataset for Meta's OMAT24, subsampled from Alexandria, in ColabFit format • 2 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_1000039240931602154445430 | 10000392409316021544454308030497393350211178104720093311729920867263726395477269511189572875037636922419619812532303553540757490159939309774584768932971596 | 2025-04-16T21:43:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -37.312734 | [
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[
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0.0009216026752797815,
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] | false | null | null | null | null | null | 0.79024 | 0.432692 | null | CO_1181999121937247038065697 | 11819991219372470380656970481385546199935802697188832438064930142903350447118714563451545329613996571931799214646396783916109411721840194995121308230271035 | 169405349981514625819232529215481097087482310416544655429563866305655984129748099797405676584388285070952386638607002144623839071661471035351035461876011 | [
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] | [
true,
true,
true
] | H6Al2CrTl | Al2CrH6Tl | A6B2CD | [
"Al",
"Cr",
"H",
"Tl"
] | [
0.2,
0.1,
0.6,
0.1
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13,
13,
81,
24,
1,
1,
1,
1,
1,
1
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007692956_2_135__id_535779"
] | 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 ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_1000057748291200912481025 | 1000057748291200912481025043906496486357024316729204382695090864808553367001116909619048797871668485207137958577139107641770466543601891597876410050883965 | 2025-04-16T19:06:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.069853 | [
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] | false | null | null | null | null | null | 0.247629 | 0.112783 | null | CO_7400564901947339797724945 | 7400564901947339797724945847557156819530882937593806940953145353599133147628995260471995506102943825936797576515438923026519442908343944185903118442925138 | 300760896664365602893238697589360558812375939882026173541977845646594448273868361772237300308545602665617939805218181259986600383875302698193035322087164 | [
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[
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true,
true,
true
] | HAuBRhTe | AuBHRhTe | ABCDE | [
"Au",
"B",
"H",
"Rh",
"Te"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
5,
52,
1,
45,
79
] | 5 | 5 | 3 | [
1,
1,
1
] | [
"sAlex__agm002074506_2_48__id_488176"
] | 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 ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_1000049730743846279327626 | 10000497307438462793276266021266635456191136331270399532140525956008927520718092741227218053874447818627034270491319391519716864444050114047943362286860334 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.97488 | [
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[
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] | false | null | null | null | null | null | 0.003218 | 0.001733 | null | CO_1244271608884390788563005 | 12442716088843907885630052649314461096613096200889473860842220811367664767386543136105113469869568453231670133008519077368838228121777428338047001351296717 | 764049565935397704427160265441670194877101251011777598107503107741816457416382315448153170661286513540888580945463193803122752041592076158466079718856341 | [
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[
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] | [
true,
true,
true
] | GaSbV6 | GaSbV6 | A6BC | [
"Ga",
"Sb",
"V"
] | [
0.125,
0.125,
0.75
] | [
23,
23,
23,
23,
23,
23,
31,
51
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005806121_0_0__id_311853"
] | 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 ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_1000050476364265308715909 | 10000504763642653087159095418218570407955865819258878558165577844072049028590946861055152710447558235991260092213019236031178864436419003062364467860117534 | 2025-04-16T19:57:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.476963 | [
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[
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_6631226601831853944734682 | 6631226601831853944734682103523045429075968073340188958509309948683470372514359455193208351184414224950035292838934830753777077983846201933233624536284607 | 12515765682838646663150337640850922190945036487057329804952655296109383458043435983183007410365984569549028938912928150278372948959408048705728261930726991 | [
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] | [
true,
true,
true
] | Dy2Te2 | DyTe | AB | [
"Dy",
"Te"
] | [
0.5,
0.5
] | [
66,
66,
52,
52
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm003293907_2_2__id_609"
] | 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 ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_1000029101739607218582886 | 10000291017396072185828869740377199205097041651080521675879723360910452800501594757834798303626972247366196477375849311466209337742793953710183221994653604 | 2025-04-16T20:10:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -72.044754 | [
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] | false | null | null | null | null | null | 0.003357 | 0.002688 | null | CO_2444310043815792628522100 | 2444310043815792628522100162159251950612594127904178302369874061868040441119924193030406535947438339253610706310895005305036086407030242227744336945429245 | 6371281030397212987235779171392154844704800421441937390824531429508003827315449562714864431028616423296443295484260599553424359057171014371079475759485996 | [
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] | [
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[
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] | [
true,
true,
true
] | Nd2Tb2Th2Y6 | NdTbThY3 | A3BCD | [
"Nd",
"Tb",
"Th",
"Y"
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0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
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65,
65,
60,
60,
39,
39,
39,
39,
39,
39,
90,
90
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005024377_0_0__id_90202"
] | 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 ALGO flag set to Normal", "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8335841394835150762012103841854330985481695394506154168977444388641078085541737748301054485400416680211581832803414815337081395689563168912888134215837525", "id": "MD_8335841394835150762012103"} |
PO_1000000705852903684300937 | 1000000705852903684300937467299784948091956428192425010706841501048625360548451946103254793786248652917030431208487865936915148383410301607620641357844228 | 2025-04-16T16:28:13 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.602734 | [
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] | false | null | null | null | null | null | 1.185037 | 0.710956 | null | CO_7142250697925347784818750 | 7142250697925347784818750581825755821570870297900958902290181157341977220839894944178938989306036853436501634999039224920208010837077007757178299064683283 | 10943457661078972383382361139520779537367907893567391157301124566207303605885372558549518097972441650680202789411111677023363654811578672972977667862552770 | [
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13
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true
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0.5714285714285714,
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true
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13
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true
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32,
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6
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1
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true
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0.6,
0.2
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19,
78,
82,
82,
82
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1,
1,
1
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true
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0.6,
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66,
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39
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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. sAlex validation. ColabFit, 2025. https://doi.org/10.60732/1c59d4ac
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. sAlex validation. ColabFit, 2025. https://doi.org/10.60732/1c59d4acThis 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_2oy3ipc8qxa7_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
sAlex validation
Description
The validation split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From the site: sAlex was created by removing structures matched in WBM and only sampling structure along a trajectory with an energy difference greater than 10 meV/atom.
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
547885
Number of atoms
5670890
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, He, Hf, Hg, Ho, I, In, Ir, K, 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, Xe, 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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