Datasets:

colabfit
/

HfO2_NPJ_2020

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: mit
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: HfO2 NPJ 2020

Cite this dataset
Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., and Vázquez-Mayagoitia, Á. HfO2 NPJ 2020. ColabFit, 2023. https://doi.org/10.60732/dcb4440a

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https://materials.colabfit.org/id/DS_u40eq96ge40x_0

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Dataset Name

HfO2 NPJ 2020

Description

6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.

Dataset authors

Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris Benmore, Álvaro Vázquez-Mayagoitia

Publication

https://doi.org/10.1038/s41524-020-00367-7

Original data link

https://github.com/argonne-lcf/active-learning-md

License

MIT

Number of unique molecular configurations

5999

Number of atoms

575904

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 Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., and Vázquez-Mayagoitia, Á. HfO2 NPJ 2020. ColabFit, 2023. https://doi.org/10.60732/dcb4440a