Datasets:
metadata
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.
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