Datasets:

colabfit
/

HfO2_DPGEN_PRB_2021

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

Cite this dataset
Wu, J., Zhang, Y., Zhang, L., and Liu, S. HfO2 DPGEN PRB 2021. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb

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

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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

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).

Cite this dataset Wu, J., Zhang, Y., Zhang, L., and Liu, S. HfO2 DPGEN PRB 2021. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb