Datasets:

colabfit
/

NEP_PRB_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: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: NEP PRB 2021

Cite this dataset
Fan, Z. NEP PRB 2021. ColabFit, 2023. https://doi.org/10.60732/7cc0df9e

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_yg0yzoiwoux8_0

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Dataset Name

NEP PRB 2021

Description

Approximately 7,000 distinct configurations of 2D-silicene, silicon, and PbTe. Silicon data used from http://dx.doi.org/10.1103/PhysRevX.8.041048. Dataset includes predicted force, potential energy and virial values.

Dataset authors

Zheyong Fan

Publication

https://doi.org/10.1103/PhysRevB.104.104309

Original data link

https://doi.org/10.5281/zenodo.5109599

License

CC-BY-4.0

Number of unique molecular configurations

7077

Number of atoms

528999

Elements included

Pb, Si, Te

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 Fan, Z. NEP PRB 2021. ColabFit, 2023. https://doi.org/10.60732/7cc0df9e