Dataset
Si-H-GAP_validation
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| Name | Si-H-GAP_validation |
|---|---|
| Extended ID | Si-H-GAP_validation__Unruh-Meidanshahi-Goodnick-Csányi-Zimányi__DS_vywqeohskg2j_0 |
| Description | A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment the reference set as a final benchmark for NEP model performance. |
| Authors |
Davis Unruh Reza Vatan Meidanshahi Stephen M. Goodnick Gábor Csányi Gergely T. Zimányi |
| DOI |
10.60732/d2f86b68
https://commons.datacite.org/doi.org/10.60732/d2f86b68 https://doi.datacite.org/dois/10.60732%2Fd2f86b68 https://doi.org/10.60732/d2f86b68 Cite as: Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. "Si-H-GAP validation." ColabFit, 2023. https://doi.org/10.60732/d2f86b68. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (9.57%) Si (90.43%) |
| Number of Configurations | 150 |
| Number of Atoms | 23,000 |
| Links |
https://github.com/dgunruh/Si-H-GAP https://doi.org/10.1103/PhysRevMaterials.6.065603 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_vywqeohskg2j_0 |
| Files | colabfitspec.json |
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