| --- |
| configs: |
| - config_name: default |
| data_files: "co/*.parquet" |
| - config_name: info |
| data_files: "ds.parquet" |
| license: lgpl-3.0 |
| tags: |
| - molecular dynamics |
| - mlip |
| - interatomic potential |
| pretty_name: HfO2 DPGEN PRB 2021 |
| --- |
| ### <details><summary>Cite this dataset </summary>Wu, J., Zhang, Y., Zhang, L., and Liu, S. _HfO2 DPGEN PRB 2021_. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb</details> |
| #### This dataset has been curated and formatted for the ColabFit Exchange |
| #### This dataset is also available on the ColabFit Exchange: |
| https://materials.colabfit.org/id/DS_qgi1kbtdzwmm_0 |
| #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
| https://materials.colabfit.org |
| <br><hr> |
| # Dataset Name |
| 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. |
| ### 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-only |
| ### Number of unique molecular configurations |
| 28506 |
| ### Number of atoms |
| 2736576 |
| ### Elements included |
| Hf, O |
| ### Properties included |
| energy, atomic forces, cauchy stress |
| <br> |
| <hr> |
|
|
| # Usage |
| - `ds.parquet` : Aggregated dataset information. |
| - `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. |
| - `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset. |
| - `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined). |
| <br> |
| #### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
| - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
| - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
| - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
| - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
| - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
|
|
