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 13,552
Number of Atoms 278,996
Links https://github.com/meihaojie/Zn_system/tree/main
https://doi.org/10.1016/j.commatsci.2023.112723
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_58y020ce6b6j_0
Files colabfitspec.json

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