Dataset

HfO2_DPGEN_PRB_2021


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Name HfO2_DPGEN_PRB_2021
Extended ID HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
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.
Authors Jing Wu
Yuzhi Zhang
Linfeng Zhang
Shi Liu
DOI 10.60732/9fbd0fcb
https://commons.datacite.org/doi.org/10.60732/9fbd0fcb
https://doi.datacite.org/dois/10.60732%2F9fbd0fcb
https://doi.org/10.60732/9fbd0fcb

Cite as: Wu, J., Zhang, Y., Zhang, L., and Liu, S. "HfO2 DPGEN PRB 2021." ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Hf (33.33%)
O (66.67%)
Number of Configurations 28,564
Number of Atoms 2,741,376
Links https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen
https://doi.org/10.1103/PhysRevB.103.024108
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_qgi1kbtdzwmm_0
Files colabfitspec.json

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