Datasets:

colabfit
/

Ti_NPJCM_2021

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: lgpl-3.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Ti NPJCM 2021

Cite this dataset
Wen, T., Wang, R., Zhu, L., Zhang, L., Wang, H., Srolovitz, D. J., and Wu, Z. Ti NPJCM 2021. ColabFit, 2023. https://doi.org/10.60732/85e47ff3

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https://materials.colabfit.org/id/DS_aaocsvp2x40m_0

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Dataset Name

Ti NPJCM 2021

Description

Approximately 7,400 configurations of titanium used for training a deep potential using the DeePMD-kit molecular dynamics package and DP-GEN training scheme.

Dataset authors

Tongqi Wen, Rui Wang, Lingyu Zhu, Linfeng Zhang, Han Wang, David J. Srolovitz, Zhaoxuan Wu

Publication

https://doi.org/10.1038/s41524-021-00661-y

Original data link

https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ti

License

LGPL-3.0-only

Number of unique molecular configurations

7376

Number of atoms

143792

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 Wen, T., Wang, R., Zhu, L., Zhang, L., Wang, H., Srolovitz, D. J., and Wu, Z. Ti NPJCM 2021. ColabFit, 2023. https://doi.org/10.60732/85e47ff3