Dataset
InP_JPCA2020
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | InP_JPCA2020 |
|---|---|
| Extended ID | InP_JPCA2020__Cusentino-Wood-Thompson__DS_03ph25s4yepy_0 |
| Description | This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades. |
| Authors |
Mary Alice Cusentino Mitchell A. Wood Aidan P. Thompson |
| DOI |
10.60732/50cc0906
https://commons.datacite.org/doi.org/10.60732/50cc0906 https://doi.datacite.org/dois/10.60732%2F50cc0906 https://doi.org/10.60732/50cc0906 Cite as: Cusentino, M. A., Wood, M. A., and Thompson, A. P. "InP JPCA2020." ColabFit, 2023. https://doi.org/10.60732/50cc0906. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
In (49.95%)
P (50.05%) |
| Number of Configurations | 1,802 |
| Number of Atoms | 106,761 |
| Publication Link | https://doi.org/10.1021/acs.jpca.0c02450 |
| Data Source Link | https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_03ph25s4yepy_0 |
| Downloads | 7 |
| 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.