Datasets:
| configs: | |
| - config_name: default | |
| data_files: "main/*.parquet" | |
| license: lgpl-3.0 | |
| tags: | |
| - molecular dynamics | |
| - mlip | |
| - interatomic potential | |
| pretty_name: HfO2 DPGEN PRB 2021 | |
| # Dataset | |
| HfO2 DPGEN PRB 2021 | |
| ### Description | |
| Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases. | |
| <br>Additional details stored in dataset columns prepended with "dataset_". | |
| ### Dataset authors | |
| Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu | |
| ### Publication | |
| https://doi.org/10.1103/PhysRevB.103.024108 | |
| ### Original data link | |
| https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen | |
| ### License | |
| Lgpl-3.0 | |
| ### Number of unique molecular configurations | |
| 28564 | |
| ### Number of atoms | |
| 2741376 | |
| ### Elements included | |
| Hf, O | |
| ### Properties included | |
| energy, atomic forces, cauchy stress | |