HEA25 - High Entropy Alloys -- ColabFit
Collection
Datasets in the High Entropy Alloys family in ColabFit format
•
2 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_1000848104499907951655764
|
1000848104499907951655764693848094728562680545207108749694739882767195638505573907689282675776181259033186153159852530649476150362944739275791537558449093
| 2025-04-16T16:44:56
|
DS_d5zht3ykr8hi_0
| 1
|
VASP
|
DFT-PBEsol
| -305.340351
|
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],
[
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],
[
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]
] |
[
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],
[
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0.000001880625851677182,
0.00008109934130287446
]
] | false
| null | null | null | null | null | 2.250841
| 0.710224
| null |
CO_6880277464968244583489880
|
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|
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|
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[
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2.19797,
10.89599
],
[
0.04455,
4.2466,
4.22913
]
] |
[
true,
true,
true
] |
Ag9Cr2Cu9Fe4NbPd9Ta5VZr8
|
Ag9Cr2Cu9Fe4NbPd9Ta5VZr8
|
A9B9C9D8E5F4G2HI
|
[
"Ag",
"Cr",
"Cu",
"Fe",
"Nb",
"Pd",
"Ta",
"V",
"Zr"
] |
[
0.1875,
0.041666666666666664,
0.1875,
0.08333333333333333,
0.020833333333333332,
0.1875,
0.10416666666666667,
0.020833333333333332,
0.16666666666666666
] |
[
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47,
47,
47,
47,
47,
73,
73,
73,
73,
73
] | 48
| 9
| 3
|
[
1,
1,
1
] |
[
"data__dataset_O_bulk_random__bulk_random_train.xyz__55",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__55",
"fcc_class_4__13728"
] | null |
data/MD/6169/MD_2028434825176984202026169.json
|
data/MD/4558/MD_2954547194540108371744558.json
| null |
{"class": 4, "crystal": "fcc", "hea25s_name": 49, "hash": "2954547194540108371744558850816481219784116312845329662217507785016422127384471910782543077607035586283787325209236764256930406550731856448090336400096668", "id": "MD_2954547194540108371744558"}
|
{"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "2028434825176984202026169204529447724932403233905864430302249223087952894877105464103570873470115916327177067050014941647248871491403806627395753723343272", "id": "MD_2028434825176984202026169"}
|
PO_1000891584109976490850266
|
10008915841099764908502669960469324337613355174080640020756714818117088717027390987230597097181494489945378554898920942986739128092985830016760696211263046
| 2025-04-16T16:55:31
|
DS_d5zht3ykr8hi_0
| 1
|
VASP
|
DFT-PBEsol
| -421.661633
|
[
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[
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[
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]
] | false
| null | null | null | null | null | 4.314557
| 2.024877
| null |
CO_2526305913734923582519176
|
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|
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|
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[
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[
1.83495,
3.84181,
5.65795
]
] |
[
true,
true,
true
] |
Mn18Nb8Ti22
|
Mn9Nb4Ti11
|
A11B9C4
|
[
"Mn",
"Nb",
"Ti"
] |
[
0.375,
0.16666666666666666,
0.4583333333333333
] |
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] | 48
| 3
| 3
|
[
1,
1,
1
] |
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DS_d5zht3ykr8hi_0
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DS_d5zht3ykr8hi_0
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DS_d5zht3ykr8hi_0
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DS_d5zht3ykr8hi_0
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DS_d5zht3ykr8hi_0
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| 4
| 3
|
[
1,
1,
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[
"data__dataset_O_bulk_random__bulk_random_train.xyz__1523",
"data__data__dataset_O_bulk_random__bulk_random_train.xyz__1523",
"fcc_class_1__6582"
] | null |
data/MD/6169/MD_2028434825176984202026169.json
|
data/MD/0700/MD_8727494415082350343270700.json
| null |
{"class": 1, "crystal": "fcc", "hea25s_name": 1520, "hash": "8727494415082350343270700241074480689550822189503341523356761784322406000506012144048705690606406881959819524703687204027358384780561590493505831484562387", "id": "MD_8727494415082350343270700"}
|
{"input": {"# VOSKOWN": "1", "ADDGRID": "True", "ALGO": "Fast", "EDIFF": "1E-6", "ENCUT": "550", "GGA": "PS", "ISMEAR": "1", "ISYM": "0", "KPAR": "2", "LASPH": "True", "LCHARG": "False", "LREAL": "Auto", "LWAVE": "False", "NCORE": "4", "NELM": "150", "PREC": "Accurate", "SIGMA": "0.2", "SYSTEM": "HEAs"}, "hash": "2028434825176984202026169204529447724932403233905864430302249223087952894877105464103570873470115916327177067050014941647248871491403806627395753723343272", "id": "MD_2028434825176984202026169"}
|
End of preview. Expand
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Cite this dataset
Mazitov, A., Springer, M. A., Lopanitsyna, N., Fraux, G., De, S., and Ceriotti, M. HEA25S high entropy alloys. ColabFit, 2024. https://doi.org/10.60732/3c5c6e72
Cite this dataset
Mazitov, A., Springer, M. A., Lopanitsyna, N., Fraux, G., De, S., and Ceriotti, M. HEA25S high entropy alloys. ColabFit, 2024. https://doi.org/10.60732/3c5c6e72This 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_d5zht3ykr8hi_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HEA25S high entropy alloys
Description
Dataset from "Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S". Includes 10000 bulk HEA structures (Dataset O), 2640 HEA surface slabs (Dataset A), together with 1000 bulk and 1000 surface slabs snapshots from the molecular dynamics (MD) runs (Datasets B and C), and 500 MD snapshots of the 25 elements Cantor-style alloy surface slabs. These splits, along with their respective train, test, and validation splits, are included as configuration sets.
Dataset authors
Arslan Mazitov, Maximilian A. Springer, Nataliya Lopanitsyna, Guillaume Fraux, Sandip De, Michele Ceriotti
Publication
https://doi.org/10.1088/2515-7639/ad2983
Original data link
https://doi.org/10.24435/materialscloud:ps-20
License
CC-BY-4.0
Number of unique molecular configurations
15004
Number of atoms
633387
Elements included
Ag, Au, Co, Cr, Cu, Fe, Hf, Ir, Lu, Mn, Mo, Nb, Ni, Pd, Pt, Rh, Ru, Sc, Ta, Ti, V, W, Y, 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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Size of downloaded dataset files:
27.1 MB
Size of the auto-converted Parquet files:
27.1 MB
Number of rows:
30,036