Datasets:

colabfit
/

DP-GEN_Cu

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: DP-GEN Cu

Cite this dataset
Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. DP-GEN Cu. ColabFit, 2023. https://doi.org/10.60732/2060021e

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https://materials.colabfit.org/id/DS_101uk70asqhq_0

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Dataset Name

DP-GEN Cu

Description

Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.

Dataset authors

Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, Weinan E

Publication

https://doi.org/10.1016/j.cpc.2020.107206

Original data link

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

License

LGPL-3.0-only

Number of unique molecular configurations

15269

Number of atoms

297369

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 Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. DP-GEN Cu. ColabFit, 2023. https://doi.org/10.60732/2060021e