Dataset

PtNi_alloy_NPJ2022


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Name PtNi_alloy_NPJ2022
Extended ID PtNi_alloy_NPJ2022__Han-Barcaro-Fortunelli-Lysgaard-Vegge-Hansen__DS_l3xhsrlgu8tq_0
Description DFT dataset consisting of 6828 resampled Pt-Ni alloys used for training an NNP. The energy and forces of each structure in the resampled database are calculated using DFT. All reference DFT calculations for the training set of 6828 Pt-Ni alloy structures have been performed using the Vienna Ab initio Simulation Package (VASP) with the spin-polarized revised Perdew-Burke-Ernzerhof (rPBE) exchange-correlation functional.
Authors Shuang Han
Giovanni Barcaro
Alessandro Fortunelli
Steen Lysgaard
Tejs Vegge
Heine Anton Hansen
DOI 10.60732/9d0ff0eb
https://commons.datacite.org/doi.org/10.60732/9d0ff0eb
https://doi.datacite.org/dois/10.60732%2F9d0ff0eb
https://doi.org/10.60732/9d0ff0eb

Cite as: Han, S., Barcaro, G., Fortunelli, A., Lysgaard, S., Vegge, T., and Hansen, H. A. "PtNi alloy NPJ2022." ColabFit, 2023. https://doi.org/10.60732/9d0ff0eb.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ni (57.93%)
Pt (42.07%)
Number of Configurations 6,828
Number of Atoms 1,074,161
Links https://zenodo.org/record/5645281#.Y2CPkeTMJEa
https://doi.org/10.1038/s41524-022-00807-6
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_l3xhsrlgu8tq_0
Files colabfitspec.json

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