---
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
---
### <details><summary>Cite this dataset </summary>Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. _Zn MTP CMS2023_. ColabFit, 2024. https://doi.org/10.60732/54902e18</details>  
#### 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  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# 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  
Zn  
### Properties included  
energy, atomic forces, cauchy stress  
<br>
<hr>  

# 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).  
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:  
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)  
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)  
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)  
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)  
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)