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OPTIMADE provider "Material-Property-Descriptor Database" (id: mpdd)

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General information

Short description: Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University

Project homepage: https://www.phaseslab.com/mpdd

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

Number of structures: 4,457,640

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

  • Material-Property-Descriptor Database (mpdd, default sub-database)

    http://mpddoptimade.phaseslab.org

    Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University

    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.
      • _mpdd_anonymizedformula Description: Anonymized formula following type AB2 / AB2C4 convention.
        Type: string
      • _mpdd_atomicvolume Description: Volume per atom in AA^3
        Type: float
      • _mpdd_crystalsystem Description: Crystal system/type.
        Type: string
      • _mpdd_density Description: Density of the atomic structure
        Type: float
      • _mpdd_descriptors Description: A dictionary of arrays of features - feature vectors
        Type: dictionary
      • _mpdd_formationenergy_sipfenn_krajewski2020_lightmodel Description: Formation energy of the structure in eV/atom predicted by Light Model from Krajewski 2020 SIPFENN models.
        Type: float
      • _mpdd_formationenergy_sipfenn_krajewski2020_novelmaterialsmodel Description: Formation energy of the structure in eV/atom predicted by Novel Materials Model from Krajewski 2020 SIPFENN models.
        Type: float
      • _mpdd_formationenergy_sipfenn_krajewski2020_standardmaterialsmodel Description: Formation energy of the structure in eV/atom predicted by Standard Materials Model from Krajewski 2020 SIPFENN models.
        Type: float
      • _mpdd_meanmass Description: Mean mass per atom in atomic units
        Type: float
      • _mpdd_metadata Description: A dictionary of associated MPDD metadata including source of the atomic structure
        Type: dictionary
      • _mpdd_pointgroup Description: Point group symbol.
        Type: string
      • _mpdd_poscar Description: A direct access to the POSCAR file stored in a single string
        Type: string
      • _mpdd_reducedmass Description: Reduced mass average (geometric) over pairs of different elements (rather than the structure as a whole)
        Type: float
      • _mpdd_reducedmassall Description: Reduced mass average (geometric) over pairs all atoms
        Type: float
      • _mpdd_spacegroup Description: Space group symbol.
        Type: string
      • _mpdd_spacegroupn Description: Space group number.
        Type: integer
      • _mpdd_stability_sipfenn_amk2020_nmm Description: Predicted stability (convex hull distance) of the structure in eV/atom predicted by Novel Materials Model from Krajewski 2020 SIPFENN models. Note: It is dependent on the other structures in the database.
        Type: float
      • _mpdd_system Description: Chemical system with elements delimited by - and ordered alphabetically.
        Type: string
      • _mpdd_volume Description: Volume of the atomic structure in AA^3
        Type: float

    Validation

    ValidationResults of validation Passed 41 / 46
    ❌ http://mpddoptimade.phaseslab.org/v1/structures/mpdd-6074fc83b003796270e6f785?response_fields=nsites,lattice_vectors,chemical_formula_hill,chemical_formula_reduced,elements,species_at_sites,chemical_formula_anonymous,elements_ratios,structure_features,species,nperiodic_dimensions,cartesian_site_positions,dimension_types,immutable_id,chemical_formula_descriptive,nelements,last_modified,assemblies

    ResponseError: Request to 'structures/mpdd-6074fc83b003796270e6f785?response_fields=nsites,lattice_vectors,chemical_formula_hill,chemical_formula_reduced,elements,species_at_sites,chemical_formula_anonymous,elements_ratios,structure_features,species,nperiodic_dimensions,cartesian_site_positions,dimension_types,immutable_id,chemical_formula_descriptive,nelements,last_modified,assemblies' returned HTTP status code 500.
    Additional details from implementation:
    RequestValidationError: [{'loc': ('query', 'email_address'), 'msg': 'value is not a valid email address', 'type': 'value_error.email'}] (N/A)


    ❌ http://mpddoptimade.phaseslab.org/v1/structures?filter=elements%20HAS%20ALL%20%22B%22,%22Ca%22,%22Li%22,%22N%22

    ResponseError: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=100)


    ❌ http://mpddoptimade.phaseslab.org/v1/structures?filter=elements%20HAS%20ALL%20%22B%22,%22Ca%22,%22Li%22,%22N%22

    ResponseError: Unable to perform mandatory query 'elements HAS ALL "B","Ca","Li","N"', which raised the error: ResponseError: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=100)


    ❌ http://mpddoptimade.phaseslab.org/v1/structures?filter=_crazyprovider_field=2

    ResponseError: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=100)


    ❌ http://mpddoptimade.phaseslab.org/v1/structures?filter=_crazyprovider_field=2

    ResponseError: Failed to handle field from unknown provider; should return without affecting filter results