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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] | false | null | null | null | null | null | 2.250841 | 0.710224 | null | CO_6880277464968244583489880 | 6880277464968244583489880194613243512246886181628743357273639713756921722336676368462156927939003833510719614110901492146457453153491145850323092429280458 | 3217175977684286910150965524440129378840734507035194257611006685444401957565917476491182361718910683840931759949000068586671578538763691852290910669478041 | [
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] | Ag9Cr2Cu9Fe4NbPd9Ta5VZr8 | Ag9Cr2Cu9Fe4NbPd9Ta5VZr8 | A9B9C9D8E5F4G2HI | [
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"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": "20284... |
PO_1000891584109976490850266 | 10008915841099764908502669960469324337613355174080640020756714818117088717027390987230597097181494489945378554898920942986739128092985830016760696211263046 | 2025-04-16T16:55:31 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -421.661633 | [
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] | 48 | 3 | 3 | [
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"fcc_class_2__1702"
] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/1159/MD_1026907777208242931691159.json | null | {"class": 2, "crystal": "fcc", "hea25s_name": 1211, "hash": "1026907777208242931691159567121708203131630980141439117027924711058345729185157599253070870006698757988434100112655700900457936588105312453875831249034878", "id": "MD_1026907777208242931691159"} | {"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": "20284... |
PO_1000998413674955078190047 | 10009984136749550781900478231574265010954796193733661842596252739065170866677472618232332126451169603447898396626509674084769707570626568750216348925213148 | 2025-04-16T16:55:35 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -289.374593 | [
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] | false | null | null | null | null | null | 2.595851 | 0.924564 | null | CO_1748299454101272091929329 | 1748299454101272091929329053425530920363357396433159009136322442150092382846177953686135676796270736992144918376962782900170722391508629315324690805219822 | 10388777814168526554751060971601274752186769329929864426947786629859150236406112488921597327572558506628062806696332390446034405832898715593848744343277360 | [
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[
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true
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] | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/8461/MD_7386996339354142297728461.json | null | {"class": 1, "crystal": "bcc", "hea25s_name": 1571, "hash": "7386996339354142297728461802781588343006109547911946255936659837122563156945262638821093132959817901900602496039566793809969003748871476323506478828770474", "id": "MD_7386996339354142297728461"} | {"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": "20284... |
PO_1001108151274743415449754 | 10011081512747434154497544762917441803795604348862542971637786001824343261519147234132352995090233777780656782837720669130893429538267403781065928847472532 | 2025-04-16T16:31:52 | DS_d5zht3ykr8hi_0 | 1 | VASP | DFT-PBEsol | -322.651971 | [
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"data__dataset_B_bulk_md__bulk_md_train_step_5.xyz__89",
"data__data__dataset_... | null | data/MD/6169/MD_2028434825176984202026169.json | data/MD/5202/MD_1086845055867124744315202.json | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | {"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": "20284... |
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[
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End of preview. Expand in Data Studio
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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