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OPTIMADE provider "open database of xtals" (id: odbx)

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General information

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

Detailed information

(information checked on Monday May 19, 2025 at 05:36 UTC)
Index metaDB (/info)State of the /info endpoint of the index meta-database found found Index metaDB versionVersion of the index meta-database v1 Index metaDB (/links)State of the /links endpoint of the index meta-database found found

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.