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
ColabFit ID :
DS_qgi1kbtdzwmm_0
Files :
colabfitspec.json
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.
Num. Configurations :
28,506
Num. Atoms :
2,736,576
Downloads :
26
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Hf (33.33%) O (66.67%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevB.103.024108
Data Source Link :
https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen
Configuration Sets by Name :
Configuration Sets by ID :
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