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README.md

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----
-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  
-### Cite this dataset
-Wu, J., Zhang, Y., Zhang, L., and Liu, S. _HfO2 DPGEN PRB 2021_. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb