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
/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 UniversityProperties 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.
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_mpdd_anonymizedformula
Description: Anonymized formula following type AB2 / AB2C4 convention.
Type: string
-
_mpdd_atomicvolume
Description: Volume per atom in AA^3
Type: float
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_mpdd_crystalsystem
Description: Crystal system/type.
Type: string
-
_mpdd_density
Description: Density of the atomic structure
Type: float
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_mpdd_descriptors
Description: A dictionary of arrays of features - feature vectors
Type: dictionary
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_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
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_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
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_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
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_mpdd_meanmass
Description: Mean mass per atom in atomic units
Type: float
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_mpdd_metadata
Description: A dictionary of associated MPDD metadata including source of the atomic structure
Type: dictionary
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_mpdd_pointgroup
Description: Point group symbol.
Type: string
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_mpdd_poscar
Description: A direct access to the POSCAR file stored in a single string
Type: string
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_mpdd_reducedmass
Description: Reduced mass average (geometric) over pairs of different elements (rather than the structure as a whole)
Type: float
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_mpdd_reducedmassall
Description: Reduced mass average (geometric) over pairs all atoms
Type: float
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_mpdd_spacegroup
Description: Space group symbol.
Type: string
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_mpdd_spacegroupn
Description: Space group number.
Type: integer
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_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
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_mpdd_system
Description: Chemical system with elements delimited by - and ordered alphabetically.
Type: string
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_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=nperiodic_dimensions,elements_ratios,dimension_types,chemical_formula_hill,cartesian_site_positions,lattice_vectors,nsites,species_at_sites,last_modified,structure_features,chemical_formula_anonymous,chemical_formula_descriptive,chemical_formula_reduced,elements,nelements,assemblies,species,immutable_id
ResponseError: Request to 'structures/mpdd-6074fc83b003796270e6f785?response_fields=nperiodic_dimensions,elements_ratios,dimension_types,chemical_formula_hill,cartesian_site_positions,lattice_vectors,nsites,species_at_sites,last_modified,structure_features,chemical_formula_anonymous,chemical_formula_descriptive,chemical_formula_reduced,elements,nelements,assemblies,species,immutable_id' 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
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