Dataset

HfO2_NPJ_2020


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Name HfO2_NPJ_2020
Extended ID HfO2_NPJ_2020_SivaramanKrishnamoorthyBaurHolmStanCsanyiBenmoreVazquez-Mayagoitia__DS_u40eq96ge40x_0
Description 6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.
Authors Ganesh Sivaraman
Anand Narayanan Krishnamoorthy
Matthias Baur
Christian Holm
Marius Stan
Gábor Csányi
Chris Benmore
Álvaro Vázquez-Mayagoitia
DOI 10.60732/dcb4440a
https://commons.datacite.org/doi.org/10.60732/dcb4440a
https://doi.datacite.org/dois/10.60732%2Fdcb4440a
https://doi.org/10.60732/dcb4440a

Cite as: 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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Hf (33.33%)
O (66.67%)
Number of Data Objects 6,000
Number of Configurations 6,000
Number of Atoms 576,000
Links https://github.com/argonne-lcf/active-learning-md
https://doi.org/10.1038/s41524-020-00367-7
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_u40eq96ge40x_0
Files colabfitspec.json

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