Datasets:

colabfit
/

In2Se3_2D_DPGEN

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: In2Se3 2D DPGEN

Cite this dataset
Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. In2Se3 2D DPGEN. ColabFit, 2023. https://doi.org/10.60732/a8e05a1b

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_v4e6t79tt5xh_0

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Dataset Name

In2Se3 2D DPGEN

Description

Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.

Dataset authors

Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian Liu, Shi Liu

Publication

https://doi.org/10.1103/PhysRevB.104.174107

Original data link

https://www.aissquare.com/datasets/detail?pageType=datasets&name=In2Se3-2D-dpgen

License

LGPL-3.0-only

Number of unique molecular configurations

11516

Number of atoms

248370

Elements included

In, Se

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 Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. In2Se3 2D DPGEN. ColabFit, 2023. https://doi.org/10.60732/a8e05a1b