Dataset

DP-GEN_Cu

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Name :

DP-GEN_Cu

Extended ID :

DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0

ColabFit ID :

DS_101uk70asqhq_0

Files :

colabfitspec.json

Description :

Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.

Authors :

Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, Weinan E

DOI :

10.60732/2060021e https://commons.datacite.org/doi.org/10.60732/2060021e https://doi.datacite.org/dois/10.60732%2F2060021e https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

15,269

Num. Atoms :

297,369

Downloads :

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

Configuration Sets by Name :

Configuration Sets by ID :

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