Dataset

HEA25S_high_entropy_alloys


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Name :
HEA25S_high_entropy_alloys
Extended ID :
HEA25S_high_entropy_alloys__Mazitov-Springer-Lopanitsyna-Fraux-De-Ceriotti__DS_d5zht3ykr8hi_0
ColabFit ID :
DS_d5zht3ykr8hi_0
Files :
colabfitspec.json
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.
Authors :
Arslan Mazitov, Maximilian A. Springer, Nataliya Lopanitsyna, Guillaume Fraux, Sandip De, Michele Ceriotti
DOI :
10.60732/3c5c6e72 https://commons.datacite.org/doi.org/10.60732/3c5c6e72 https://doi.datacite.org/dois/10.60732%2F3c5c6e72 https://doi.org/10.60732/3c5c6e72 Cite as: 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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
15,004
Num. Atoms :
633,387
Downloads :
66
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (4.13%) Au (4.01%) Co (4.49%) Cr (4.39%) Cu (3.98%) Fe (4.39%) Hf (3.75%) Ir (3.88%) Lu (3.47%) Mn (4.23%) Mo (4.04%) Nb (3.94%) Ni (4.42%) Pd (4.21%) Pt (3.93%) Rh (3.95%) Ru (4.04%) Sc (3.59%) Ta (3.82%) Ti (3.72%) V (4.04%) W (3.85%) Y (3.66%) Zn (4.26%) Zr (3.8%)
Methods :
DFT-PBEsol
Software :
VASP
Publication Link :
https://doi.org/10.1088/2515-7639/ad2983
Data Source Link :
https://doi.org/10.24435/materialscloud:ps-20
Other Links :
http://doi.org/10.48550/arXiv.2310.07604
Configuration Sets by Name :
Configuration Sets by ID :
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