Dataset

PtNi_alloy_NPJ2022


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Name PtNi_alloy_NPJ2022
Extended ID PtNi_alloy_NPJ2022_HanBarcaroFortunelliLysgaardVeggeHansen__DS_q3tqbvytfk6e_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
Elements Ni (57.93%)
Pt (42.07%)
Number of Data Objects 6,828
Number of Configurations 6,820
Number of Atoms 1,072,856
Links https://doi.org/10.1038/s41524-022-00807-6
https://zenodo.org/record/5645281#.Y2CPkeTMJEa
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ColabFit ID DS_q3tqbvytfk6e_0
Files colabfitspec.json

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