sAlex -- ColabFit
Collection
Datasets from sAlex, the fine-tuning dataset for Meta's OMAT24, subsampled from Alexandria, in ColabFit format
•
2 items
•
Updated
Datasets:
Dataset Viewer (First 5GB)
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_1000823856932352179144684
|
10008238569323521791446845496254081275242964744098589117489967018485577321384713920954832475776024976545362777026601405050819312277352099367861074418073847
| 2025-04-16T18:36:30
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -31.634821
|
[
[
0,
0,
0
],
[
-0.11930694,
0.19648935,
-0.30080175
],
[
0.11930694,
-0.19648935,
0.30080175
],
[
0.00907584,
-0.13452761,
0.15663407
],
[
0.49886158,
0.30290656,
-0.00000397
],
[
-0.11517531,
0.07010448,
-0.15663323
],
[
-0.49886158,
-0.30290656,
0.00000397
],
[
-0.00907584,
0.13452761,
-0.15663407
],
[
0.11517531,
-0.07010448,
0.15663323
]
] |
[
[
-0.023341141297722273,
-0.02126512505405796,
-0.005981724827075944
],
[
-0.02126512505405796,
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0.009851433571736214
],
[
-0.005981724827075944,
0.009851433571736214,
0.005406630447319033
]
] | false
| null | null | null | null | null | 0.583623
| 0.305678
| null |
CO_1474357209724790736056435
|
1474357209724790736056435993507608919724362313662145724558822021577276920506308519310023017871425758229619872136854398920833178564464896878127487533286619
|
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|
[
[
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],
[
-3.03933391,
5.00543888,
-2.98119218
],
[
0.69474106,
-1.14429521,
6.43331678
]
] |
[
[
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],
[
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[
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3.6416529287526522
],
[
5.146534391589383,
0.13487874210836848,
3.34438219049195
],
[
2.597680434354305,
1.577308709181341,
-0.000030002676080886914
],
[
2.4935260246945092,
4.504094485262935,
-3.344400665363588
],
[
1.6077128056456953,
3.618572690818659,
1.7260495026760818
],
[
2.098195797744527,
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1.3628324707002295
],
[
1.0171261553054909,
1.836082124737065,
-1.3628966146364114
]
] |
[
true,
true,
true
] |
InS8
|
InS8
|
A8B
|
[
"In",
"S"
] |
[
0.1111111111111111,
0.8888888888888888
] |
[
49,
16,
16,
16,
16,
16,
16,
16,
16
] | 9
| 2
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005548516_2_50__id_4309254"
] | 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_1000811577441810606732462
|
10008115774418106067324622056210982997912498832310704746684805936858976785529735073503683231859803170930184857052851981948172608491177756053576442394188043
| 2025-04-16T15:43:19
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -70.888957
|
[
[
0,
0,
0
],
[
0,
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0
],
[
0,
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[
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],
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[
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[
0,
0.00121421,
-0.00000342
],
[
0,
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0.00000342
]
] |
[
[
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[
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],
[
0,
-0.000042542918873679274,
0.00007641441549613205
]
] | false
| null | null | null | null | null | 0.001214
| 0.000604
| null |
CO_4358304892346913302917257
|
4358304892346913302917257221110096362043978223252849803599336805663987882017589464696167501572880469406588350428341165492345572525272765805631678850702871
|
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|
[
[
3.94636719,
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0
],
[
0,
6.86361336,
0.13003785
],
[
0,
-2.38331599,
6.4133919
]
] |
[
[
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0.065018925
],
[
0,
0,
0
],
[
1.973183595,
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],
[
0,
2.2401486850000003,
3.271714875
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[
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1.626696984123153
],
[
1.973183595,
3.3985448447808277,
4.916732765876847
],
[
0,
-0.11154811536584597,
4.816291875135975
],
[
0,
4.591845485365846,
1.727137874864025
]
] |
[
true,
true,
true
] |
CeHoPu2S4
|
CeHoPu2S4
|
A4B2CD
|
[
"Ce",
"Ho",
"Pu",
"S"
] |
[
0.125,
0.125,
0.25,
0.5
] |
[
58,
67,
94,
94,
16,
16,
16,
16
] | 8
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004831410_0_0__id_304762"
] | 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_1000899564242902257315986
|
1000899564242902257315986693027191141372054482870087001716044852440871745355593599349866366851782022298247717638580621570889281338907208398567180937512600
| 2025-04-16T15:43:17
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -44.769535
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
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0
],
[
0,
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0
],
[
0,
0,
0
],
[
0,
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],
[
0,
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],
[
0,
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],
[
0,
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[
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],
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[
-0.01244308,
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0.00536615
],
[
0.01244308,
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]
] |
[
[
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0,
0
],
[
0,
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-0.000012781359267229173
],
[
0,
-0.000012781359267229173,
-0.0019995122874782623
]
] | false
| null | null | null | null | null | 0.014983
| 0.005859
| null |
CO_8115422668184091521843819
|
811542266818409152184381963145789210773866701656314132109874665973002755948970498973534886055403206436159750622152560190463305259235552092273475055034829
|
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|
[
[
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0
],
[
-4.30562945,
7.46636656,
-0.02571943
],
[
0,
-4.95134687,
7.52086383
]
] |
[
[
0,
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[
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[
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[
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[
4.305625187426845,
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[
0.0000042625731553336266,
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5.248906459137122
],
[
6.691966317496041,
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2.264550365933352
],
[
-2.3863368674960417,
3.8875947037776664,
5.230594034066648
],
[
1.9192925825039584,
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2.264550365933352
],
[
2.3863368674960403,
3.8875947037776664,
5.230594034066648
]
] |
[
true,
true,
true
] |
Br8CuK3Na3
|
Br8CuK3Na3
|
A8B3C3D
|
[
"Br",
"Cu",
"K",
"Na"
] |
[
0.5333333333333333,
0.06666666666666667,
0.2,
0.2
] |
[
19,
19,
19,
11,
11,
11,
29,
35,
35,
35,
35,
35,
35,
35,
35
] | 15
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004684443_2_9__id_277350"
] | 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_1000897884854419673933759
|
10008978848544196739337593477684434352582612750251243384044685146474565678065807230002759238524653160777509004664153240553813530231251749509371496776610572
| 2025-04-16T15:14:06
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -25.781969
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00162985,
0.00062443,
0.00069235
],
[
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]
] |
[
[
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],
[
-0.00014081288359291482,
-0.00005394842795598981,
-0.00016207198172093064
]
] | false
| null | null | null | null | null | 0.001878
| 0.000939
| null |
CO_7307412151270632499333754
|
730741215127063249933375467708899349636164177401361413749376035541825742613227294433158164203693981421224634599716597690813483073881912039305338643829031
|
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|
[
[
4.5525915,
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-0.05740442
],
[
3.37350172,
3.05712191,
-0.05740442
],
[
1.07713884,
0.41267493,
5.29001726
]
] |
[
[
6.752424045000001,
2.5869980850000003,
3.881406315
],
[
2.250808015,
0.8623326950000001,
1.293802105
],
[
8.980466845993075,
3.4406089395700747,
5.168177102748682
],
[
4.524381244006926,
1.7333872304299254,
2.594635527251319
]
] |
[
true,
true,
true
] |
FeMoSb2
|
FeMoSb2
|
A2BC
|
[
"Fe",
"Mo",
"Sb"
] |
[
0.25,
0.25,
0.5
] |
[
26,
42,
51,
51
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm004184938_0_0__id_7663168"
] | 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_1000819662093665377506166
|
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| 2025-04-16T15:43:44
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -45.086412
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00124812
],
[
0,
0,
0.00124812
]
] |
[
[
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0,
0
],
[
0,
-0.0000920706107459885,
0
],
[
0,
0,
0.00009930823352081708
]
] | false
| null | null | null | null | null | 0.001248
| 0.000499
| null |
CO_5873771358592104398155021
|
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|
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|
[
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0,
0
],
[
0,
3.85789039,
0
],
[
-1.9289452,
-1.9289452,
5.15794722
]
] |
[
[
0,
0,
0
],
[
-2.4999999848063226e-9,
1.9289451925,
2.57897361
],
[
1.9289451925,
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2.57897361
],
[
1.928945174503274,
1.928945174503274,
1.245411372313017
],
[
1.5496726351747278e-8,
1.5496726351747278e-8,
3.912535847686983
]
] |
[
true,
true,
true
] |
FeMnPuSi2
|
FeMnPuSi2
|
A2BCD
|
[
"Fe",
"Mn",
"Pu",
"Si"
] |
[
0.2,
0.2,
0.2,
0.4
] |
[
94,
25,
26,
14,
14
] | 5
| 4
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005019703_0_0__id_1175270",
"alexandria_3d__file_alex_go_aab_039__id_agm005019703__trajectory_1__frame_9",
"alexandria_3d__file_alex_go_aab_039__id_agm005019703__trajectory_2__frame_9"
] | 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_1000809456558050833640332
|
10008094565580508336403323589679101793855303183849047827533430129551521306903871111010846631412169601960418424324211623634321764904206840566534010534679437
| 2025-04-16T15:14:03
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -60.468672
|
[
[
0,
-0.00042077,
0.0028459
],
[
0,
-0.00013951,
-0.00367469
],
[
0,
-0.00006348,
0.00269734
],
[
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DS_gxjhn6vdjnxg_0
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{"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"}
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DS_gxjhn6vdjnxg_0
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DS_gxjhn6vdjnxg_0
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FePbTc2
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data/MD/2103/MD_8335841394835150762012103.json
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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Er6SnTb8
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000885499927158355911347
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DS_gxjhn6vdjnxg_0
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PBE+U
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PmPu2Se4Sr
|
PmPu2Se4Sr
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A4B2CD
|
[
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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"}
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PO_1000830444199670245701339
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| 2025-04-16T16:50:24
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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H12Al5Ca
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Al5CaH12
|
A12B5C
|
[
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000877919831445655466110
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| 2025-04-16T15:43:53
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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CO_3644963958188138049820728
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true
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K2Mn2S6V2
|
KMnS3V
|
A3BCD
|
[
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[
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23,
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16,
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16
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| 4
| 3
|
[
1,
1,
1
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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"}
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PO_1000825356680426812334688
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| 2025-04-16T15:43:22
|
DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
| -43.519863
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[
true,
true,
true
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Ir2Si2Tb2
|
IrSiTb
|
ABC
|
[
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[
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[
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14,
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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"}
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PO_1000831349081166342197055
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| 2025-04-16T15:43:52
|
DS_gxjhn6vdjnxg_0
| 1
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VASP
|
PBE+U
| -38.27128
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CO_8691940335240011529291263
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[
true,
true,
true
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CrRu2Tc
|
CrRu2Tc
|
A2BC
|
[
"Cr",
"Ru",
"Tc"
] |
[
0.25,
0.5,
0.25
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[
24,
43,
44,
44
] | 4
| 3
| 3
|
[
1,
1,
1
] |
[
"sAlex__agm005106880_0_0__id_6782963"
] | 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_1000882141596611300107493
|
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| 2025-04-16T15:43:58
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -21.691468
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CO_1736373978527227781448240
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Cd2InLa3
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Cd2InLa3
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A3B2C
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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DS_gxjhn6vdjnxg_0
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VASP
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PBE+U
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CrMgSc
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CrMgSc
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ABC
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000862988343775513345329
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DS_gxjhn6vdjnxg_0
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VASP
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PBE+U
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Br2Ga2O4Sn2
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BrGaO2Sn
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A2BCD
|
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1,
1
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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"}
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PO_1000895377001987505098550
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| 2025-04-16T16:49:30
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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true
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Fe2Pa2Rb2S8
|
FePaRbS4
|
A4BCD
|
[
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[
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16,
16,
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16,
16,
16,
16,
16
] | 14
| 4
| 3
|
[
1,
1,
1
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[
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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"}
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PO_1000879119967063943933905
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| 2025-04-16T17:38:31
|
DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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true,
true,
true
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Ir3Np2Zn
|
Ir3Np2Zn
|
A3B2C
|
[
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[
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[
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93,
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| 3
|
[
1,
1,
1
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[
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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"}
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PO_1000893330886258298805262
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| 2025-04-16T17:39:34
|
DS_gxjhn6vdjnxg_0
| 1
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VASP
|
PBE+U
| -18.062468
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CO_1240219978782771437409268
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true,
true
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Ga2Li2Pb2
|
GaLiPb
|
ABC
|
[
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[
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[
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31,
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3
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data/MD/2103/MD_8335841394835150762012103.json
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data/MD/2103/MD_8335841394835150762012103.json
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data/MD/2103/MD_8335841394835150762012103.json
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DS_gxjhn6vdjnxg_0
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data/MD/2103/MD_8335841394835150762012103.json
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DS_gxjhn6vdjnxg_0
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data/MD/2103/MD_8335841394835150762012103.json
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DS_gxjhn6vdjnxg_0
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Fe2MgTc
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Fe2MgTc
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A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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DS_gxjhn6vdjnxg_0
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VASP
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PBE+U
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Au4Cs20O4
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AuCs5O
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A5BC
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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"}
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PO_1000801918732719445218559
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| 2025-04-16T18:44:03
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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H2S3Th3
|
H2S3Th3
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A3B3C2
|
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1
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[
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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"}
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PO_1000851747406383900185147
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| 2025-04-16T17:54:28
|
DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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Al4CaPdZn2
|
Al4CaPdZn2
|
A4B2CD
|
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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"}
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PO_1000851321219164003601998
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| 2025-04-16T18:43:26
|
DS_gxjhn6vdjnxg_0
| 1
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VASP
|
PBE+U
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Ac4Al2Au5
|
Ac4Al2Au5
|
A5B4C2
|
[
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DS_gxjhn6vdjnxg_0
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A4BC
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data/MD/2103/MD_8335841394835150762012103.json
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DS_gxjhn6vdjnxg_0
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C2Li6MnNiO14P2
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A14B6C2D2EF
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data/MD/2103/MD_8335841394835150762012103.json
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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CrK3Np3Se8
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CrK3Np3Se8
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A8B3C3D
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000842275736628475122275
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DS_gxjhn6vdjnxg_0
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PBE+U
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CuPTe
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ABC
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data/MD/2103/MD_8335841394835150762012103.json
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| 2025-04-16T18:46:38
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DS_gxjhn6vdjnxg_0
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VASP
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PBE+U
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InLa8Sm4
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A8B4C
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000883275434576029216518
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| 2025-04-16T18:47:29
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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A4BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000849661944620543250072
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| 2025-04-16T18:47:54
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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Ac8ErNd3
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Ac8ErNd3
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000865673085393500735180
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| 2025-04-16T20:47:45
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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Cr2Se12Ta4
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CrSe6Ta2
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A6B2C
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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"}
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PO_1000812814659085231908647
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| 2025-04-16T18:49:27
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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DS_gxjhn6vdjnxg_0
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DS_gxjhn6vdjnxg_0
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DS_gxjhn6vdjnxg_0
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DS_gxjhn6vdjnxg_0
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CsF8Mn2Tm
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CsF8Mn2Tm
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A8B2CD
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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"}
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PO_1000814554788029291814320
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DS_gxjhn6vdjnxg_0
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VASP
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PBE+U
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Mn2PW
|
Mn2PW
|
A2BC
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000840208925760127819022
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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HoMg4Sm
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HoMg4Sm
|
A4BC
|
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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"}
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PO_1000816553577063495777207
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| 2025-04-16T16:07:44
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DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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CrScTe
|
CrScTe
|
ABC
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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"}
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PO_1000874654705615243220208
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| 2025-04-16T16:32:54
|
DS_gxjhn6vdjnxg_0
| 1
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VASP
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PBE+U
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CO_7558333410699284775590960
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true
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Cs2Nb2O12Tl4
|
CsNbO6Tl2
|
A6B2CD
|
[
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[
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| 4
| 3
|
[
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1,
1
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[
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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_1000812575758905846435735
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| 2025-04-16T18:33:38
|
DS_gxjhn6vdjnxg_0
| 1
|
VASP
|
PBE+U
| -18.120475
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AB
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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DS_gxjhn6vdjnxg_0
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VASP
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PBE+U
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{"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"}
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DS_gxjhn6vdjnxg_0
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La2Nd4Pm2Se8
|
LaNd2PmSe4
|
A4B2CD
|
[
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[
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data/MD/2103/MD_8335841394835150762012103.json
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{"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"}
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PO_1000833536387138146874211
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| 2025-04-16T21:28:46
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DS_gxjhn6vdjnxg_0
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VASP
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PBE+U
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LiSbZr
|
LiSbZr
|
ABC
|
[
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[
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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"}
|
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. sAlex train. ColabFit, 2025. https://doi.org/10.60732/efbb7935
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 train. ColabFit, 2025. https://doi.org/10.60732/efbb7935This 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_gxjhn6vdjnxg_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
sAlex train
Description
The training 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
10345613
Number of atoms
106888622
Elements included
Ac, Ag, Al, Ar, 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, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, 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:
- Downloads last month
- 29
Size of the auto-converted Parquet files (First 5GB per split):
2.23 GB
Number of rows (First 5GB per split):
2,234,602
Estimated number of rows:
10,147,185