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Name HEA25S_high_entropy_alloys
Extended ID HEA25S_high_entropy_alloys_MazitovSpringerLopanitsynaFrauxDeCeriotti__DS_d5zht3ykr8hi_0
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

Cite as: Mazitov, A., Springer, M. A., Lopanitsyna, N., Fraux, G., De, S., and Ceriotti, M. "HEA25S high entropy alloys." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Au (4.01%)
Fe (4.39%)
Ir (3.88%)
Mo (4.04%)
Sc (3.59%)
V (4.04%)
Y (3.66%)
Ag (4.13%)
Co (4.49%)
Cr (4.39%)
Hf (3.75%)
Ni (4.42%)
Ta (3.82%)
Ti (3.72%)
Pd (4.21%)
Rh (3.95%)
Pt (3.93%)
Nb (3.94%)
Mn (4.23%)
Cu (3.98%)
Lu (3.47%)
Zn (4.26%)
Zr (3.8%)
Ru (4.04%)
W (3.85%)
Number of Data Objects 15,004
Number of Configurations 15,004
Number of Atoms 633,387
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_d5zht3ykr8hi_0
Files colabfitspec.json

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