Datasets:

colabfit
/

NNIP_FeH_PRM_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: NNIP FeH PRM 2021

Cite this dataset
Meng, F., Du, J., Shinzato, S., Mori, H., Yu, P., Matsubara, K., Ishikawa, N., and Ogata, S. NNIP FeH PRM 2021. ColabFit, 2023. https://doi.org/10.60732/6e08b70b

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_nb8hcpibz1dt_0

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Dataset Name

NNIP FeH PRM 2021

Description

Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP at the DFT level using the GGA-PBE functional.

Dataset authors

Fan-Shun Meng, Jun-Ping Du, Shuhei Shinzato, Hideki Mori, Peijun Yu, Kazuki Matsubara, Nobuyuki Ishikawa, Shigenobu Ogata

Publication

https://doi.org/10.1103/PhysRevMaterials.5.113606

Original data link

https://github.com/mengfsou/NNIP-FeH

License

CC-BY-4.0

Number of unique molecular configurations

20800

Number of atoms

1857588

Elements included

Fe, H

Properties included

energy, atomic forces

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 Meng, F., Du, J., Shinzato, S., Mori, H., Yu, P., Matsubara, K., Ishikawa, N., and Ogata, S. NNIP FeH PRM 2021. ColabFit, 2023. https://doi.org/10.60732/6e08b70b