Dataset

DP-GEN_Cu


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Species content of dataset


Name :
DP-GEN_Cu
Authors :
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, Weinan E
Description :
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
DOI :
https://doi.org/10.60732/2060021e https://commons.datacite.org/doi.org/10.60732/2060021e
Cite As :
Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. "DP-GEN Cu." ColabFit, 2023. https://doi.org/10.60732/2060021e.
ColabFit ID :
DS_101uk70asqhq_0
Extended ID :
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
Date Added :
2023-06-30
License :
LGPL-3.0-only
Downloads :
26
Num. Configurations :
15,269
Num. Atoms :
297,369
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Cu (100.0%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1016/j.cpc.2020.107206
Data Source Link :
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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