Dataset

PtNi_alloy_NPJ2022


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Name :
PtNi_alloy_NPJ2022
Authors :
Shuang Han, Giovanni Barcaro, Alessandro Fortunelli, Steen Lysgaard, Tejs Vegge, Heine Anton Hansen
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.
DOI :
https://doi.org/10.60732/9d0ff0eb https://commons.datacite.org/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.
ColabFit ID :
DS_l3xhsrlgu8tq_0
Extended ID :
PtNi_alloy_NPJ2022__Han-Barcaro-Fortunelli-Lysgaard-Vegge-Hansen__DS_l3xhsrlgu8tq_0
Date Added :
2023-04-24
License :
CC-BY-4.0
Downloads :
33
Num. Configurations :
6,820
Num. Atoms :
1,072,856
Calculated Property Types :
atomic_forces energy
Elements :
Ni (57.93%) Pt (42.07%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41524-022-00807-6
Data Source Link :
https://zenodo.org/record/5645281#.Y2CPkeTMJEa
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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