Dataset

NEP_qHPF_test

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Name :

NEP_qHPF_test

Extended ID :

NEP_qHPF_test__Ying__DS_mc8p14cpn2ea_0

ColabFit ID :

DS_mc8p14cpn2ea_0

Files :

colabfitspec.json

Description :

The test set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene (qHPF) membrane used to train and test an NEP model.

Authors :

Penghua Ying

DOI :

10.60732/f1e6e9fa https://commons.datacite.org/doi.org/10.60732/f1e6e9fa https://doi.datacite.org/dois/10.60732%2Ff1e6e9fa https://doi.org/10.60732/f1e6e9fa Cite as: Ying, P. "NEP qHPF test." ColabFit, 2023. https://doi.org/10.60732/f1e6e9fa.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

Num. Atoms :

4,680

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (100.0%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1016/j.eml.2022.101929

Data Source Link :

https://doi.org/10.5281/zenodo.7018572

Configuration Sets by Name :

Configuration Sets by ID :

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