Datasets:

colabfit
/

Zn_MTP_CMS2023

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Zn MTP CMS2023

Cite this dataset
Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. Zn MTP CMS2023. ColabFit, 2024. https://doi.org/10.60732/54902e18

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_58y020ce6b6j_0

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Dataset Name

Zn MTP CMS2023

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.

Dataset authors

Haojie Mei, Luyao Cheng, Liang Chen, Feifei Wang, Jinfu Li, Lingti Kong

Publication

https://doi.org/10.1016/j.commatsci.2023.112723

Original data link

https://github.com/meihaojie/Zn_system/tree/main

License

CC-BY-4.0

Number of unique molecular configurations

13299

Number of atoms

276240

Elements included

Properties included

energy, atomic forces, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. Zn MTP CMS2023. ColabFit, 2024. https://doi.org/10.60732/54902e18