Dataset
Si-H-GAP_validation
Download Dataset XYZ files Download Dataset Parquet files
| 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 |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.