Short description: The OQMD is a database of DFT calculated thermodynamic and structural properties of materials

Project homepage: https://oqmd.org

Index Meta-Database URL: https://providers.optimade.org/index-metadbs/oqmd

Number of structures: 1,407,395

Databases served by this provider

• The OQMD (oqmd, default sub-database)

  https://oqmd.org/optimade

  The Open Quantum Materials Database endpoint

  Properties served by this database:

  By entry type (click to expand):
  • structures

    • The full list of standard OPTIMADE properties.
    • _oqmd_band_gap

      Unit: eV
      Description: Electronic bandgap value of the structure
      Type: float
      
    • _oqmd_calculation_id

      Description: ID of the OQMD Calculation object. Can be used to see further details at oqmd.org/analysis/calculation/OQMDCalcID (Replace OQMDCalcID with the ID value)
      Type: integer
      
    • _oqmd_delta_e

      Unit: eV/atom
      Description: Formation energy of the structure
      Type: float
      
    • _oqmd_entry_id

      Description: ID of the OQMD Entry object. Can be used to see further details at oqmd.org/materials/entry/OQMDEntryID (Replace OQMDEntryID with the ID value)
      Type: integer
      
    • _oqmd_icsd_id

      Description: ICSD ID of the structure - if it a structure obtained from the Inorganic Crystal Structure Database (ICSD)
      Type: integer
      
    • _oqmd_prototype

      Description: Structural prototype used in the OQMD to generate this structure
      Type: string
      
    • _oqmd_spacegroup

      Description: Spacegroup of the structure
      Type: string
      
    • _oqmd_stability

      Unit: eV/atom
      Description: Stability data from formation energy value. The structure is predicted to be computationally stable if the value is zero.
      Type: float
      
    • _oqmd_volume

      Unit: Ao^3
      Description: Volume of the structure
      Type: float
      

  Validation

  ValidationResults of validation Passed 37 / 42

  ❌ https://oqmd.org/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_oqmd_'

  
  ❌ https://oqmd.org/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_oqmd_'

  
  ❌ https://oqmd.org/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_oqmd_'

  
  ❌ https://oqmd.org/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_oqmd_'

  
  ❌ https://oqmd.org/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_oqmd_'