Dataset

HfO2_NPJ_2020


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Name :
HfO2_NPJ_2020
Extended ID :
HfO2_NPJ_2020__Sivaraman-Krishnamoorthy-Baur-Holm-Stan-Csanyi-Benmore-Vazquez-Mayagoitia__DS_u40eq96ge40x_0
ColabFit ID :
DS_u40eq96ge40x_0
Files :
colabfitspec.json
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.
Num. Configurations :
5,999
Num. Atoms :
575,904
Downloads :
11
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Hf (33.33%) O (66.67%)
Methods :
DFT-PBE
Software :
VASP 5.4.4
Publication Link :
https://doi.org/10.1038/s41524-020-00367-7
Data Source Link :
https://github.com/argonne-lcf/active-learning-md
Configuration Sets by Name :
Configuration Sets by ID :
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