schema_version: "0.1"
dataset:
  id: OneScience/mp20
  name: MP-20
  domain: matchem
  source_path: matchem/mattergen/mp20
  standardized_path: modelscope_standardized/dataset/matchem_MP20/data/MP20
layout:
  root: data/MP20
  raw_root: data/MP20/raw/mp_20
  cache_root: data/MP20/cache/mp_20
  splits:
    train: 27136
    val: 9047
    test: 9046
formats:
  raw_csv:
    required_columns:
      - material_id
      - formation_energy_per_atom
      - dft_band_gap
      - pretty_formula
      - elements
      - cif
      - spacegroup_number
      - dft_bulk_modulus
      - dft_mag_density
  mattergen_cache:
    required_arrays:
      - atomic_numbers.npy
      - cell.npy
      - num_atoms.npy
      - pos.npy
      - structure_id.npy
    property_files:
      - formation_energy_per_atom.json
      - dft_band_gap.json
      - dft_bulk_modulus.json
      - dft_mag_density.json
validation:
  script: scripts/validate_mp20.py
  command: python scripts/validate_mp20.py --dataset-root data/MP20 --checksum-manifest metadata/sha256_manifest.txt
  checksum_manifest: metadata/sha256_manifest.txt
compatible_models:
  - id: OneScience/Mattergen
    repo_type: model
    relation: compatible_model