Dataset
NNIP_FeH_PRM_2021
Species content of dataset
Dataset viewer powered by Hugging Face
| 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 (92.91%)
H (7.09%) |
| Number of Configurations | 20,800 |
| Number of Atoms | 1,857,588 |
| Publication Link | https://doi.org/10.1103/PhysRevMaterials.5.113606 |
| Data Source Link | https://github.com/mengfsou/NNIP-FeH |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_nb8hcpibz1dt_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.