Datasets:

colabfit
/

CeO2_Surface_Oxygen_Vacancy_MLFF

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: CeO2 Surface Oxygen Vacancy MLFF

Cite this dataset
Oshiro, K., Gao, M., and Hasegawa, J. CeO2 Surface Oxygen Vacancy MLFF. ColabFit, 2026. https://doi.org/None

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https://materials.colabfit.org/id/DS_puukty1cgl4q_0

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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. If cs/ 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).

Cite this dataset Oshiro, K., Gao, M., and Hasegawa, J. CeO2 Surface Oxygen Vacancy MLFF. ColabFit, 2026. https://doi.org/None