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