Dataset

HEA25S_high_entropy_alloys


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Species content of dataset


Name :
HEA25S_high_entropy_alloys
Authors :
Arslan Mazitov, Maximilian A. Springer, Nataliya Lopanitsyna, Guillaume Fraux, Sandip De, Michele Ceriotti
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.
DOI :
https://doi.org/10.60732/3c5c6e72 https://commons.datacite.org/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.
ColabFit ID :
DS_d5zht3ykr8hi_0
Extended ID :
HEA25S_high_entropy_alloys__Mazitov-Springer-Lopanitsyna-Fraux-De-Ceriotti__DS_d5zht3ykr8hi_0
Date Added :
2024-02-13
License :
CC-BY-4.0
Downloads :
79
Num. Configurations :
15,004
Num. Atoms :
633,387
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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