metadata
configs:
- config_name: default
data_files: main/*.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
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_u40eq96ge40x_0
Dataset Name
HfO2 NPJ 2020
Description
6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.
Additional details stored in dataset columns prepended with "dataset_".
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
6000
Number of atoms
576000
Elements included
Hf, O
Properties included
energy, atomic forces, cauchy stress