Dataset
MTPu_2023
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | MTPu_2023 |
|---|---|
| Extended ID | MTPu_2023__Zongo-Sun-Ouellet-Plamondon-Beland__DS_326i4urabisb_0 |
| Description | A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure. |
| Authors |
Karim Zongo Hao Sun Claudiane Ouellet-Plamondon Laurent Karim Beland |
| DOI |
10.60732/41115bd2
https://commons.datacite.org/doi.org/10.60732/41115bd2 https://doi.datacite.org/dois/10.60732%2F41115bd2 https://doi.org/10.60732/41115bd2 Cite as: Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. "MTPu 2023." ColabFit, 2023. https://doi.org/10.60732/41115bd2. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
O (25.85%)
Si (74.15%) |
| Number of Configurations | 1,061 |
| Number of Atoms | 71,594 |
| Publication Link | https://doi.org/10.48550/arXiv.2311.15170 |
| Data Source Link | https://gitlab.com/Kazongogit/MTPu |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_326i4urabisb_0 |
| Downloads | 8 |
| 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.