---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: lgpl-3.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: Sn-SCAN PRM 2023
---
### <details><summary>Cite this dataset </summary>Chen, T., Yuan, F., Liu, J., Geng, H., Zhang, L., Wang, H., and Chen, M. _Sn-SCAN PRM 2023_. ColabFit, 2023. https://doi.org/10.60732/7d8a06fe</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_h1i3plesx7bc_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
Sn-SCAN PRM 2023  
### Description  
Approximately 6,500 configurations of Sn, including Sn8, Sn16 and Sn32, used in developing a deep potential that predicts the phase diagram of Sn.  
### Dataset authors  
Tao Chen, Fengbo Yuan, Jianchuan Liu, Huayun Geng, Linfeng Zhang, Han Wang, Mohan Chen  
### Publication  
https://doi.org/10.1103/PhysRevMaterials.7.053603  
### Original data link  
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Sn-SCAN  
### License  
LGPL-3.0-only  
### Number of unique molecular configurations  
6612  
### Number of atoms  
111768  
### Elements included  
Sn  
### 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)