Materials Consortia's OPTIMADE list of providers

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OPTIMADE provider "The Open Quantum Materials Database (OQMD)" (id: oqmd)

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General information

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

Detailed information

(information checked on Saturday December 21, 2024 at 05:30 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

  • 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 / 34
    ❌ https://oqmd.org/optimade/v1/structures?page_limit=4&response_fields=elements_ratios,immutable_id,nelements,assemblies,species,species_at_sites,chemical_formula_reduced,nsites,lattice_vectors,dimension_types,chemical_formula_hill,nperiodic_dimensions,cartesian_site_positions,elements,chemical_formula_descriptive,structure_features,last_modified,chemical_formula_anonymous

    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=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=chemical_formula_descriptive%20%3E=%20%22NiZn%22

    ResponseError: Supposedly inclusive query 'chemical_formula_descriptive >= "NiZn"' did not include original entry ID 4061262 (with field 'chemical_formula_descriptive' = NiZn) 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: