Dataset

NEP_qHPF_train




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Name :
NEP_qHPF_train
ColabFit ID :
Description :
The train 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 :
10.60732/906d79f3 https://commons.datacite.org/doi.org/10.60732/906d79f3 https://doi.datacite.org/dois/10.60732%2F906d79f3 https://doi.org/10.60732/906d79f3 Cite as: Ying, P. "NEP qHPF train." ColabFit, 2023. https://doi.org/10.60732/906d79f3.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
237
Num. Atoms :
28,440
Downloads :
24
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (100.0%)
Methods :
DFT-PBE
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

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