Dataset
NEP_qHPF_test
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| Name | NEP_qHPF_test |
|---|---|
| Extended ID | NEP_qHPF_test__Ying__DS_mc8p14cpn2ea_0 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (100.0%) |
| Number of Configurations | 39 |
| Number of Atoms | 4,680 |
| Links |
https://doi.org/10.5281/zenodo.7018572 https://doi.org/10.1016/j.eml.2022.101929 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_mc8p14cpn2ea_0 |
| Files | colabfitspec.json |
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