Dataset

NNIP_FeH_PRM_2021


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Name NNIP_FeH_PRM_2021
Extended ID NNIP_FeH_PRM_2021__Meng-Du-Shinzato-Mori-Yu-Matsubara-Ishikawa-Ogata__DS_nb8hcpibz1dt_0
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.
Authors Fan-Shun Meng
Jun-Ping Du
Shuhei Shinzato
Hideki Mori
Peijun Yu
Kazuki Matsubara
Nobuyuki Ishikawa
Shigenobu Ogata
DOI 10.60732/6e08b70b
https://commons.datacite.org/doi.org/10.60732/6e08b70b
https://doi.datacite.org/dois/10.60732%2F6e08b70b
https://doi.org/10.60732/6e08b70b

Cite as: 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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Fe (92.93%)
H (7.07%)
Number of Configurations 20,920
Number of Atoms 1,870,008
Links https://github.com/mengfsou/NNIP-FeH
https://doi.org/10.1103/PhysRevMaterials.5.113606
Configuration Sets by Name NNIP_FeH_PRM_2021_Fe — alpha-iron-only configurations from NNIP_FeH_PRM_2021 dataset
NNIP_FeH_PRM_2021_H — Hydrogen-only configurations from NNIP_FeH_PRM_2021 dataset
NNIP_FeH_PRM_2021_Fe — Configurations containing alpha-iron with hydrogen from NNIP_FeH_PRM_2021 dataset
Configuration Sets by ID CS_llju03t925ql_0
CS_bc9f37qm63r9_0
CS_yt6x64jx1rvu_0
Calculated Properties
ColabFit ID DS_nb8hcpibz1dt_0
Files colabfitspec.json

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