| schema_version: "0.1" | |
| dataset: | |
| id: OneScience/oxides | |
| name: Oxide PBE EOS | |
| domain: matchem | |
| source: FAIR-Chem fine-tuning tutorial and Mehta et al. 2015 | |
| layout: | |
| root: data/OXIDES | |
| manifest: data/OXIDES/manifest.json | |
| prepared_root: data/OXIDES/prepared | |
| splits: | |
| train: 238 | |
| val: 28 | |
| test: 29 | |
| format: | |
| name: ASE SQLite database | |
| files: | |
| - data/OXIDES/prepared/train.db | |
| - data/OXIDES/prepared/val.db | |
| - data/OXIDES/prepared/test.db | |
| row_fields: | |
| structure: | |
| numbers: atomic numbers | |
| positions: Cartesian positions in Angstrom | |
| cell: cell vectors in Angstrom | |
| pbc: periodic boundary flags | |
| targets: | |
| energy: eV, one scalar per structure | |
| forces: eV/Angstrom, shape [num_atoms, 3] | |
| stress: eV/Angstrom^3, ASE six-component Voigt vector | |
| metadata: | |
| oxide: chemical formula | |
| polymorph: polymorph group name | |
| xc: exchange-correlation functional, PBE | |
| validation: | |
| script: scripts/validate_oxides.py | |
| command: python scripts/validate_oxides.py --checksum-manifest metadata/sha256_manifest.txt | |
| checksum_manifest: metadata/sha256_manifest.txt | |
| source_units: | |
| stress: GPa | |
| output_units: | |
| stress: eV/Angstrom^3 | |