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
ColabFit ID :
DS_58y020ce6b6j_0
Files :
colabfitspec.json
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.
Num. Configurations :
13,299
Num. Atoms :
276,240
Downloads :
24
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Zn (100.0%)
Methods :
DFT-PBE
Software :
VASP
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 :
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