Datasets:

colabfit
/

LiGePS_SSE_PBE

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

Cite this dataset
Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. LiGePS SSE PBE. ColabFit, 2023. https://doi.org/10.60732/5ebf5a54

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

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https://materials.colabfit.org

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

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 Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. LiGePS SSE PBE. ColabFit, 2023. https://doi.org/10.60732/5ebf5a54