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_bc9f37qm63r9_0 CS_llju03t925ql_0 CS_yt6x64jx1rvu_0 |
| Calculated Properties | |
| ColabFit ID | DS_nb8hcpibz1dt_0 |
| Files | colabfitspec.json |
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