Dataset
NNIP_FeH_PRM_2021
Download Dataset XYZ file
| Name | NNIP_FeH_PRM_2021 |
|---|---|
| Extended ID | NNIP_FeH_PRM_2021_MengDuShinzatoMoriYuMatsubaraIshikawaOgata__DS_pjk3hbs3bpn0_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 |
| Elements |
Fe (92.91%) H (7.09%) |
| Number of Data Objects | 20,802 |
| Number of Configurations | 20,802 |
| Number of Atoms | 1,857,722 |
| 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_dydhytsfldo2_0 CS_onqbdlipl3bd_0 CS_yekr23t9w39o_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_pjk3hbs3bpn0_0 |
| Files | colabfitspec.json |
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