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End of preview. Expand in Data Studio
Cite this dataset
Oshiro, K., Gao, M., and Hasegawa, J. CeO2 Surface Oxygen Vacancy MLFF. ColabFit, 2026. https://doi.org/None
Cite this dataset
Oshiro, K., Gao, M., and Hasegawa, J. CeO2 Surface Oxygen Vacancy MLFF. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
CeO2 Surface Oxygen Vacancy MLFF
Description
Density functional theory reference data for constructing a machine-learning force field (MLFF) of cerium oxide (CeO2) surfaces containing an oxygen vacancy, generated with VASP on-the-fly machine-learning and stored in ML_AB training files. The dataset follows a dataset-merging strategy, combining six independently sampled surface families that vary the surface orientation (CeO2(100) Ce-terminated and CeO2(111)), slab thickness (two- vs three-layer), and oxygen-vacancy content (zero or one vacancy), for roughly 1,700 configurations carrying total energies, atomic forces, and stresses. Configuration sets group the data by surface family. Reference calculations used VASP with the spin-polarized PBE functional plus Grimme D3 dispersion and a Hubbard U correction on the Ce 4f states (DFT+U, Ueff=5.0 eV), a 520 eV plane-wave cutoff, and a 1x1x1 Gamma-centered k-point grid.
Dataset authors
Kai Oshiro, Min Gao, Jun-ya Hasegawa
Publication
https://doi.org/10.26434/chemrxiv.15003015/v1
Original data link
https://doi.org/10.5281/zenodo.20033455
License
CC-BY-4.0
Number of unique molecular configurations
1746
Number of atoms
51361
Elements included
Ce, 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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