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PO_1000005630707580022999086 | 10000056307075800229990869638025954902048841772400859376208440677968384120039692271167534493948286812849564686859239919180758284105156021537838828736823877 | 2025-04-16T21:14:40 | DS_qgi1kbtdzwmm_0 | 1 | VASP | DFT-PBE | -924.47937 | [
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End of preview. Expand in Data Studio
Cite this dataset
Wu, J., Zhang, Y., Zhang, L., and Liu, S. HfO2 DPGEN PRB 2021. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb
Cite this dataset
Wu, J., Zhang, Y., Zhang, L., and Liu, S. HfO2 DPGEN PRB 2021. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcbThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_qgi1kbtdzwmm_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HfO2 DPGEN PRB 2021
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.
Dataset authors
Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu
Publication
https://doi.org/10.1103/PhysRevB.103.024108
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen
License
LGPL-3.0-only
Number of unique molecular configurations
28506
Number of atoms
2736576
Elements included
Hf, O
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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