Short description: A public database of crystal structures mostly derived from ab initio structure prediction from the group of Dr Andrew Morris at the University of Birmingham https://ajm143.github.io

Project homepage: https://odbx.science

Index Meta-Database URL: https://optimade-index.odbx.science

Number of structures: 522,847

Databases served by this provider

• Google DeepMind's Gnome Dataset (gnome)

  https://optimade-gnome.odbx.science

  An OPTIMADE API for the recent dataset released by Google DeepMind containing 340k new on-hull materials, according to PBE.

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
  • structures

    • The full list of standard OPTIMADE properties.
    • _gnome_bandgap

      Unit: eV
      Description: The band gap computed with PBE in eV
      Type: float
      
    • _gnome_decomposition_energy_per_atom

      Unit: eV
      Description: Decomposition energy in eV per atom, relative to stable phases on the convex hull of known phases(excluding the GNome dataset).
      Type: float
      
    • _gnome_formation_energy_per_atom

      Unit: eV
      Description: Formation energy per atom, computed versus elemental references with PBE
      Type: float
      
    • _gnome_space_group_it_number

      Description: The IT number of the space group of the structure
      Type: integer
      
    • _gnome_space_group_symbol_hermann_mauguin

      Description: The HM symbol of the space group of the structure
      Type: string
      

  Validation

  ValidationResults of validation Passed 44 / 45

  ❌ https://optimade-gnome.odbx.science/v1/structures?filter=last_modified%20%3E=%20%222024-11-21T17:45:56.855224%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2024-11-21T17:45:56.855224"' did not include original entry ID '0003366de6' (with field 'last_modified' = 2024-11-21T17:45:56.855224) potentially indicating a problem with filtering on this field.

  
  

• odbx (odbx_main)

  https://optimade.odbx.science

  The Open Database of Xtals is run by the group of Dr Andrew Morris at the universities of Birmingham and Cambridge and is constructed using the matador library.

  Properties served by this database:

  By entry type (click to expand):

  Validation

  ValidationResults of validation Passed 40 / 42

  ❌ https://optimade.odbx.science/v1/info/structures
  
  

  ResponseError: Request to 'info/structures' returned HTTP status code 500.
  Additional details from implementation:
  ValidationError: Input should be a valid string (/description)

  
  ❌ https://optimade.odbx.science/v1
  
  

  ResponseError: Unable to generate filters for endpoint structures: 'info/structures' response was malformed.

  
  

• Miscellaneous Materials Discovery Data (odbx_misc)

  https://optimade-misc.odbx.science

  Miscellaneous Materials Discovery Datasets, hosted as an OPTIMADE API (temporarily).

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
  • structures

    • The full list of standard OPTIMADE properties.
    • _odbx_formation_energy

      Unit: eV/atom
      Description: The formation energy of the structure, computed versus the elemental chemical potentials.
      Type: float
      
    • _odbx_hull_distance

      Unit: eV/atom
      Description: The distance that this structure lies from the global convex hull spanned by all other structures in the database.
      Type: float
      

  Validation

  ValidationResults of validation Passed 44 / 44

  No errors reported.