optimade.yaml

config_version: 0.1.0

database_description: >-
  This API simply contains the data published for Google DeepMind's forays into materials discovery. More details can be found in the relevant papers.

entries:
  - entry_type: structures
    entry_paths:
      - file: data/gnome_data/by_id.zip
        matches:
          - data/gnome_data/by_id/*.CIF
    property_paths:
      - file: data/gnome_data/stable_materials_summary.csv
    property_definitions:
    - name: material_id
      title: Gnome Internal ID
      description: The material ID in the deepmind dataset
      type: string
      aliases: 
        - MaterialId
    - name: formation_energy_per_atom
      title: Formation energy per atom
      description: The formation energy of the material
      type: float
      aliases:
        - Formation Energy Per Atom
    - name: decomposition_energy_per_atom
      title: Decomposition energy per atom
      description: The decomposition energy of the material
      type: float
      aliases:
        - Decomposition Energy Per Atom
    - name: bandgap
      title: Gnome band gap
      description: The DFT band gap computed at the PBE level
      type: float
      aliases:
        - Bandgap
    - name: space_group_it_number
      title: Space group number
      description: The space group number of the crystal
      type: integer
      aliases:
        - Space Group Number
    - name: space_group_symbol_hermann_mauguin
      title: Space group symbol
      description: The space group symbol of the crystal
      type: string
      aliases:
        - Space Group