Dataset
Zn_MTP_CMS2023
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| Name | Zn_MTP_CMS2023 |
|---|---|
| Extended ID | Zn_MTP_CMS2023__Mei-Cheng-Chen-Wang-Li-Kong__DS_58y020ce6b6j_0 |
| Description | A training dataset of diverse atomic configurations of Zn, varying in aggregation states, crystal structures, defect types, and sizes. The aim was to derive a potential capable of accurately describing a broad spectrum of local atomic configurations in Zn. |
| Authors |
Haojie Mei Luyao Cheng Liang Chen Feifei Wang Jinfu Li Lingti Kong |
| DOI |
10.60732/54902e18
https://commons.datacite.org/doi.org/10.60732/54902e18 https://doi.datacite.org/dois/10.60732%2F54902e18 https://doi.org/10.60732/54902e18 Cite as: Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. "Zn MTP CMS2023." ColabFit, 2024. https://doi.org/10.60732/54902e18. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Zn (100.0%)
|
| Number of Configurations | 13,299 |
| Number of Atoms | 276,240 |
| Publication Link | https://doi.org/10.1016/j.commatsci.2023.112723 |
| Data Source Link | https://github.com/meihaojie/Zn_system/tree/main |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_58y020ce6b6j_0 |
| Downloads | 15 |
| Files | colabfitspec.json |
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