| --- |
| 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 |
| --- |
| ### <details><summary>Cite this dataset </summary>Oshiro, K., Gao, M., and Hasegawa, J. _CeO2 Surface Oxygen Vacancy MLFF_. ColabFit, 2026. https://doi.org/None</details> |
| #### This 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_puukty1cgl4q_0 |
| #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
| https://materials.colabfit.org |
| <br><hr> |
| # 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 |
| <br> |
| <hr> |
| |
| # 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). |
| <br> |
| #### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
| - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
| - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
| - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
| - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
| - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
| |
