Dataset

Au-PBE_MSMSE_2021


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Name :
Au-PBE_MSMSE_2021
Extended ID :
Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0
ColabFit ID :
DS_tydu7u0h0hhz_0
Files :
colabfitspec.json
Description :
Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Authors :
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, Han Wang
DOI :
10.60732/c4492535 https://commons.datacite.org/doi.org/10.60732/c4492535 https://doi.datacite.org/dois/10.60732%2Fc4492535 https://doi.org/10.60732/c4492535 Cite as: Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. "Au-PBE MSMSE 2021." ColabFit, 2023. https://doi.org/10.60732/c4492535.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,754
Num. Atoms :
161,580
Downloads :
22
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Au (100.0%)
Methods :
DFT-PBE+D3
Software :
VASP DP-GEN
Publication Link :
https://doi.org/10.1088/1361-651X/ac4002
Data Source Link :
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE
Other Links :
https://doi.org/10.48550/arXiv.2108.06232
Configuration Sets by Name :
Configuration Sets by ID :
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