---
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