---
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: LiGePS SSE PBE
---
### <details><summary>Cite this dataset </summary>Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. _LiGePS SSE PBE_. ColabFit, 2023. https://doi.org/10.60732/5ebf5a54</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_4lev0d7cs1yl_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
LiGePS SSE PBE  
### Description  
Approximately 6,500 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiGePS datasets from this source. The other uses the PBEsol functional, rather than the PBE functional.  
### Dataset authors  
Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zhao, Jun Cheng, Weinan E  
### Publication  
https://doi.org/10.1063/5.0041849  
### Original data link  
https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBE  
### License  
LGPL-3.0-only  
### Number of unique molecular configurations  
6549  
### Number of atoms  
1478600  
### Elements included  
Ge, Li, P, S  
### 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)