Datasets:
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---
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
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<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)
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