Datasets:

colabfit
/

Sn-SCAN_PRM_2023

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

Cite this dataset
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

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

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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

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 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