Dataset
Si-H-GAP_training
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| Name | Si-H-GAP_training |
|---|---|
| Extended ID | Si-H-GAP_training__Unruh-Meidanshahi-Goodnick-Csányi-Zimányi__DS_8arvjtldu4fw_0 |
| Description | A set of training configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. Includes virial sigmas used for configurations used in the corresponding publication (virial-sigma-paper) as well as an alternate configuration defined by doubled virial sigma prefactors (from 0.025 to 0.05). |
| Authors |
Davis Unruh Reza Vatan Meidanshahi Stephen M. Goodnick Gábor Csányi Gergely T. Zimányi |
| DOI |
10.60732/43a0cef7
https://commons.datacite.org/doi.org/10.60732/43a0cef7 https://doi.datacite.org/dois/10.60732%2F43a0cef7 https://doi.org/10.60732/43a0cef7 Cite as: Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. "Si-H-GAP training." ColabFit, 2023. https://doi.org/10.60732/43a0cef7. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (7.8%) Si (92.2%) |
| Number of Configurations | 392 |
| Number of Atoms | 65,909 |
| 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_8arvjtldu4fw_0 |
| Files | colabfitspec.json |
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