Dataset

NEP_qHPF_test


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Species content of dataset


Name :
NEP_qHPF_test
Authors :
Penghua Ying
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.
DOI :
https://doi.org/10.60732/f1e6e9fa https://commons.datacite.org/doi.org/10.60732/f1e6e9fa
Cite As :
Ying, P. "NEP qHPF test." ColabFit, 2023. https://doi.org/10.60732/f1e6e9fa.
ColabFit ID :
DS_mc8p14cpn2ea_0
Extended ID :
NEP_qHPF_test__Ying__DS_mc8p14cpn2ea_0
Date Added :
2023-06-30
License :
CC-BY-4.0
Downloads :
35
Num. Configurations :
39
Num. Atoms :
4,680
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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NEP_qHPF_train

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