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 :

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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