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: 1,226,781

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_direct_site_positions

      Description: Ordered list of site-positions relative to the unti cell, occupied by atoms given in the property species_at_sites
      Type: list
      
    • _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 29 / 38

  ❌ https://oqmd.org/optimade/v1/structures?page_limit=4&response_fields=nsites,nperiodic_dimensions,dimension_types,immutable_id,chemical_formula_descriptive,elements,chemical_formula_reduced,species,last_modified,nelements,species_at_sites,elements_ratios,lattice_vectors,chemical_formula_anonymous,cartesian_site_positions,structure_features,chemical_formula_hill,assemblies
  
  

  ValidationError: 4 validation errors for ValidatorStructureResponseMany
  data.0.id
  Input should be a valid string [type=string_type, input_value=4061142, input_type=int]
  For further information visit https://errors.pydantic.dev/2.10/v/string_type
  data.1.id
  Input should be a valid string [type=string_type, input_value=4061145, input_type=int]
  For further information visit https://errors.pydantic.dev/2.10/v/string_type
  data.2.id
  Input should be a valid string [type=string_type, input_value=4061148, input_type=int]
  For further information visit https://errors.pydantic.dev/2.10/v/string_type
  data.3.id
  Input should be a valid string [type=string_type, input_value=4061151, input_type=int]
  For further information visit https://errors.pydantic.dev/2.10/v/string_type

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=chemical_formula_reduced%20%3E=%20%22Ne%22
  
  

  ResponseError: Supposedly inclusive query 'chemical_formula_reduced >= "Ne"' did not include original entry ID 4061202 (with field 'chemical_formula_reduced' = Ne) potentially indicating a problem with filtering on this field.

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=chemical_formula_anonymous%20%3E=%20%22A%22
  
  

  ResponseError: Supposedly inclusive query 'chemical_formula_anonymous >= "A"' did not include original entry ID 4061202 (with field 'chemical_formula_anonymous' = A) potentially indicating a problem with filtering on this field.

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=nperiodic_dimensions%20%3E=%203
  
  

  ResponseError: Request to 'structures?filter=nperiodic_dimensions >= 3' returned HTTP status code 502.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/html; charset=UTF-8'.

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=nperiodic_dimensions%20%3E=%203
  
  

  ResponseError: Unable to perform mandatory query 'nperiodic_dimensions >= 3', which raised the error: ResponseError: Request to 'structures?filter=nperiodic_dimensions >= 3' returned HTTP status code 502.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/html; charset=UTF-8'.

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=structure_features%20HAS%20%22disorder%22
  
  

  DashboardTimeoutException: Validation timed out after 600 seconds. The validation run did not complete and results should be externally verified.

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=structure_features%20HAS%20%22disorder%22
  
  

  ResponseError: Unable to perform mandatory query 'structure_features HAS "disorder"', which raised the error: DashboardTimeoutException: Validation timed out after 600 seconds. The validation run did not complete and results should be externally verified.

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=chemical_formula_descriptive%20%3E=%20%22Ne%22
  
  

  ResponseError: Supposedly inclusive query 'chemical_formula_descriptive >= "Ne"' did not include original entry ID 4061202 (with field 'chemical_formula_descriptive' = Ne) potentially indicating a problem with filtering on this field.

  
  ❌ https://oqmd.org/optimade/v1/structures?filter=crazyfield%20=%202
  
  

  ResponseError: Request to 'structures?filter=crazyfield = 2' returned HTTP status code 501.
  Additional details from implementation: