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 | 28,506 |
| Number of Atoms | 2,736,576 |
| 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 | |
| ColabFit ID | DS_qgi1kbtdzwmm_0 |
| Downloads | 21 |
| Files | colabfitspec.json |
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