Materials Consortia's OPTIMADE list of providers

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OPTIMADE provider "novel materials discovery (NOMAD)" (id: nmd)

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General information

Short description: A FAIR data sharing platform for materials science data

Project homepage: https://nomad-lab.eu

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

Number of structures: 12,116,021

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

  • novel materials discovery (NOMAD) (nmd, default sub-database)

    https://nomad-lab.eu/prod/rae/optimade

    A FAIR data sharing platform for materials science data

    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.
      • _nmd_archive_url Description: The url to the NOMAD archive json of this structure.
        Type: string
      • _nmd_atoms Description: The atom labels of all atoms of the entry's material
        Type: list
      • _nmd_calc_hash Description: A raw file content based checksum/hash
        Type: string
      • _nmd_calc_id Description: A persistent and globally unique identifier for the entry
        Type: string
      • _nmd_comment Description: A user provided comment for this entry
        Type: string
      • _nmd_dft_basis_set Description: The used basis set functions.
        Type: string
      • _nmd_dft_code_name Description: The name of the used code.
        Type: string
      • _nmd_dft_code_version Description: The version of the used code.
        Type: string
      • _nmd_dft_compound_type Description: The compound type of the simulated system.
        Type: string
      • _nmd_dft_crystal_system Description: The crystal system type of the simulated system.
        Type: string
      • _nmd_dft_geometries Description: Hashes for each simulated geometry
        Type: list
      • _nmd_dft_group_hash Description: Hashes that describe unique geometries simulated by this code run.
        Type: string
      • _nmd_dft_labels_label Description: The label as a string
        Type: string
      • _nmd_dft_labels_source Description: The source that this label was taken from.
        Type: string
      • _nmd_dft_labels_springer_classification Description: Springer classification by property.
        Type: list
      • _nmd_dft_labels_springer_compound_class Description: Springer compund classification.
        Type: list
      • _nmd_dft_labels_type Description: The type of the label
        Type: string
      • _nmd_dft_n_calculations Description: Number of single configuration calculation sections
        Type: integer
      • _nmd_dft_n_geometries Description: Number of unique geometries.
        Type: integer
      • _nmd_dft_n_quantities Description: Number of metainfo quantities parsed from the entry.
        Type: integer
      • _nmd_dft_n_total_energies Description: Number of total energy calculations
        Type: integer
      • _nmd_dft_quantities Description: All quantities that are used by this entry.
        Type: list
      • _nmd_dft_searchable_quantities Description: All quantities with existence filters in the search GUI.
        Type: list
      • _nmd_dft_spacegroup Description: The spacegroup of the simulated system as number.
        Type: integer
      • _nmd_dft_spacegroup_symbol Description: The spacegroup as international short symbol.
        Type: string
      • _nmd_dft_system Description: The system type of the simulated system.
        Type: string
      • _nmd_dft_workflow_section_elastic_elastic_constants_order Description: Order of the calculated elastic constants.
        Type: integer
      • _nmd_dft_workflow_section_elastic_is_mechanically_stable Description: Indicates if structure is mechanically stable from the calculated values of the elastic constants.
        Type: boolean
      • _nmd_dft_workflow_section_geometry_optimization_final_energy_difference Description: The difference in the energy between the last two steps during optimization.
        Type: float
      • _nmd_dft_workflow_section_molecular_dynamics_with_thermodynamics Description: Indicates if calculation contains thermodynamic data.
        Type: boolean
      • _nmd_dft_workflow_section_molecular_dynamics_with_trajectory Description: Indicates if calculation includes trajectory data.
        Type: boolean
      • _nmd_dft_workflow_section_phonon_mesh_density Description: Density of the k-mesh for sampling.
        Type: float
      • _nmd_dft_workflow_section_phonon_n_imaginary_frequencies Description: Number of modes with imaginary frequencies.
        Type: integer
      • _nmd_dft_workflow_section_phonon_with_grueneisen_parameters Description: Identifies if Grueneisen parameters are calculated.
        Type: boolean
      • _nmd_dft_workflow_section_phonon_with_non_analytic_correction Description: Identifies if non-analytical term corrections are applied to dynamical matrix.
        Type: boolean
      • _nmd_dft_workflow_section_single_point_final_scf_energy_difference Description: The difference in the energy between the last two scf steps.
        Type: float
      • _nmd_dft_workflow_workflow_type Description: The type of calculation workflow. Can be one of geometry_optimization, elastic, phonon, molecular_dynamics, single_point.
        Type: string
      • _nmd_dft_xc_functional Description: The libXC based xc functional classification used in the simulation.
        Type: string
      • _nmd_dft_xc_functional_names Description: The list of libXC functional names that where used in this entry.
        Type: list
      • _nmd_domain Description: The material science domain
        Type: string
      • _nmd_encyclopedia_calculation_calculation_type Description: Defines the type of calculation that was detected for this entry.
        Type: string
      • _nmd_encyclopedia_material_bulk_bravais_lattice Description: The Bravais lattice type in the Pearson notation, where the first lowercase letter indicates the crystal system, and the second uppercase letter indicates the lattice type. The value can only be one of the 14 different Bravais lattices in three dimensions. Crystal system letters: a = Triclinic m = Monoclinic o = Orthorhombic t = Tetragonal h = Hexagonal and Trigonal c = Cubic Lattice type letters: P = Primitive S (A, B, C) = One side/face centred I = Body centered R = Rhombohedral centring F = All faces centred
        Type: string
      • _nmd_encyclopedia_material_bulk_crystal_system Description: The detected crystal system. One of seven possibilities in three dimensions.
        Type: string
      • _nmd_encyclopedia_material_bulk_has_free_wyckoff_parameters Description: Whether the material has any Wyckoff sites with free parameters. If a materials has free Wyckoff parameters, at least some of the atoms are not bound to a particular location in the structure but are allowed to move with possible restrictions set by the symmetry.
        Type: boolean
      • _nmd_encyclopedia_material_bulk_point_group Description: Point group in Hermann-Mauguin notation, part of crystal structure classification. There are 32 point groups in three dimensional space.
        Type: string
      • _nmd_encyclopedia_material_bulk_space_group_international_short_symbol Description: International short symbol notation of the space group.
        Type: string
      • _nmd_encyclopedia_material_bulk_space_group_number Description: Integer representation of the space group, part of crystal structure classification, part of material definition.
        Type: integer
      • _nmd_encyclopedia_material_bulk_structure_prototype Description: The prototypical material for this crystal structure.
        Type: string
      • _nmd_encyclopedia_material_bulk_structure_type Description: Classification according to known structure type, considering the point group of the crystal and the occupations with different atom types.
        Type: string
      • _nmd_encyclopedia_material_bulk_strukturbericht_designation Description: Classification of the material according to the historically grown "strukturbericht".
        Type: string
      • _nmd_encyclopedia_material_formula Description: Formula giving the composition and occurrences of the elements in the Hill notation. For periodic materials the formula is calculated fom the primitive unit cell.
        Type: string
      • _nmd_encyclopedia_material_formula_reduced Description: Formula giving the composition and occurrences of the elements in the Hill notation where the number of occurences have been divided by the greatest common divisor.
        Type: string
      • _nmd_encyclopedia_material_idealized_structure_cell_volume Description: Volume of the idealized cell. The cell volume can only be reported consistently after idealization and may not perfectly correspond to the original simulation cell.
        Type: float
      • _nmd_encyclopedia_material_idealized_structure_lattice_parameters_a Description: Length of the first basis vector.
        Type: float
      • _nmd_encyclopedia_material_idealized_structure_lattice_parameters_alpha Description: Angle between second and third basis vector.
        Type: float
      • _nmd_encyclopedia_material_idealized_structure_lattice_parameters_b Description: Length of the second basis vector.
        Type: float
      • _nmd_encyclopedia_material_idealized_structure_lattice_parameters_beta Description: Angle between first and third basis vector.
        Type: float
      • _nmd_encyclopedia_material_idealized_structure_lattice_parameters_c Description: Length of the third basis vector.
        Type: float
      • _nmd_encyclopedia_material_idealized_structure_lattice_parameters_gamma Description: Angle between first and second basis vector.
        Type: float
      • _nmd_encyclopedia_material_material_id Description: A fixed length, unique material identifier in the form of a hash digest.
        Type: string
      • _nmd_encyclopedia_material_material_name Description: Most meaningful name for a material if one could be assigned
        Type: string
      • _nmd_encyclopedia_material_material_type Description: "Broad structural classification for the material, e.g. bulk, 2D, 1D... ",
        Type: string
      • _nmd_encyclopedia_material_species Description: The formula separated into individual terms containing only unique atom species. Used for searching materials containing specific elements.
        Type: string
      • _nmd_encyclopedia_material_species_and_counts Description: The formula separated into individual terms containing both the atom type and count. Used for searching parts of a formula.
        Type: string
      • _nmd_encyclopedia_method_core_electron_treatment Description: How the core electrons are described.
        Type: string
      • _nmd_encyclopedia_method_functional_long_name Description: Full identified for the used exchange-correlation functional.
        Type: string
      • _nmd_encyclopedia_method_functional_type Description: Basic type of the used exchange-correlation functional.
        Type: string
      • _nmd_encyclopedia_method_group_eos_id Description: A fixed length, unique identifier for equation-of-state calculations. Only calculations within the same upload and with a method hash available will be grouped under the same hash.
        Type: string
      • _nmd_encyclopedia_method_group_parametervariation_id Description: A fixed length, unique identifier for calculations where structure is identical but the used computational parameters are varied. Only calculations within the same upload and with a method hash available will be grouped under the same hash.
        Type: string
      • _nmd_encyclopedia_method_method_type Description: Generic name for the used methodology.
        Type: string
      • _nmd_encyclopedia_properties_atomic_density Description: Atomic density of the material (atoms/volume)."
        Type: float
      • _nmd_encyclopedia_properties_band_gap Description: Band gap value. If multiple spin channels are present, this value is taken from the channel with smallest band gap value.
        Type: float
      • _nmd_encyclopedia_properties_band_gap_direct Description: Whether band gap is direct or not. If multiple spin channels are present, this value is taken from the channel with smallest band gap value.
        Type: boolean
      • _nmd_encyclopedia_properties_energies_energy_free Description: Free energy.
        Type: float
      • _nmd_encyclopedia_properties_energies_energy_total Description: Total energy.
        Type: float
      • _nmd_encyclopedia_properties_energies_energy_total_T0 Description: Total energy projected to T=0.
        Type: float
      • _nmd_encyclopedia_properties_mass_density Description: Mass density of the material.
        Type: float
      • _nmd_encyclopedia_status Description: The final Encyclopedia processing status for this entry. The meaning of the status is as follows: | Status | Description | | -------------------------------- | ----------------------------------------------------------------------------- | | `"success"` | Processed successfully | | `"unsupported_material_type"` | The detected material type is currently not supported by the Encyclopedia. | | `"unsupported_calculation_type"` | The detected calculation type is currently not supported by the Encyclopedia. | | `"invalid_metainfo"` | The entry could not be processed due to missing or invalid metainfo. | | `"failure"` | The entry could not be processed due to an unexpected exception. |
        Type: string
      • _nmd_entry_page_url Description: The url for the NOMAD gui entry page for this structure.
        Type: string
      • _nmd_external_db Description: The repository or external database where the original data resides
        Type: string
      • _nmd_external_id Description: A user provided external id. Usually the id for an entry in an external database where the data was imported from.
        Type: string
      • _nmd_files Description: The paths to the files within the upload that belong to this entry. All files within the same directory as the entry's mainfile are considered the auxiliary files that belong to the entry.
        Type: list
      • _nmd_formula Description: A (reduced) chemical formula
        Type: string
      • _nmd_last_edit Description: The date and time the user metadata was edited last
        Type: timestamp
      • _nmd_last_processing Description: The datetime of the last processing
        Type: timestamp
      • _nmd_mainfile Description: The path to the mainfile from the root directory of the uploaded files
        Type: string
      • _nmd_mainfile_path Description: The path to the mainfile from the root directory of the uploaded files
        Type: string
      • _nmd_n_atoms Description: The number of atoms in the entry's material
        Type: integer
      • _nmd_nomad_commit Description: The NOMAD commit used for the last processing
        Type: string
      • _nmd_nomad_version Description: The NOMAD version used for the last processing
        Type: string
      • _nmd_only_atoms Description: The atom labels concatenated in order-number order
        Type: string
      • _nmd_origin Description: A short human readable description of the entries origin. Usually it is the handle of an external database/repository or the name of the uploader.
        Type: string
      • _nmd_parser_name Description: The NOMAD parser used for the last processing
        Type: string
      • _nmd_path Description: The paths to the files within the upload that belong to this entry. All files within the same directory as the entry's mainfile are considered the auxiliary files that belong to the entry.
        Type: list
      • _nmd_pid Description: The unique, sequentially enumerated, integer PID that was used in the legacy NOMAD CoE. It allows to resolve URLs of the old NOMAD CoE Repository.
        Type: string
      • _nmd_processed Description: Indicates that the entry is successfully processed.
        Type: boolean
      • _nmd_processing_errors Description: Errors that occured during processing
        Type: list
      • _nmd_published Description: Indicates if the entry is published
        Type: boolean
      • _nmd_raw_file_download_url Description: The url to download all calculation raw files as .zip file.
        Type: string
      • _nmd_raw_id Description: The code specific identifier extracted from the entrie's raw files if such an identifier is supported by the underlying code
        Type: string
      • _nmd_references Description: User provided references (URLs) for this entry
        Type: list
      • _nmd_upload_id Description: The persistent and globally unique identifier for the upload of the entry
        Type: string
      • _nmd_upload_name Description: The user provided upload name
        Type: string
      • _nmd_upload_time Description: The date and time this entry was uploaded to nomad
        Type: timestamp
      • _nmd_with_embargo Description: Indicated if this entry is under an embargo
        Type: boolean

    Validation

    ValidationResults of validation Passed 28 / 31
    ❌ https://nomad-lab.eu/prod/rae/optimade/v1/info/structures

    ValidationError: 2 validation errors for EntryInfoResponse
    data.properties._nmd_encyclopedia_properties_energies_energy_total_T0.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_encyclopedia_proper...nergies_energy_total_T0', input_type=str]
    For further information visit https://errors.pydantic.dev/2.10/v/string_pattern_mismatch
    data.output_fields_by_format.json.87
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_encyclopedia_proper...nergies_energy_total_T0', input_type=str]
    For further information visit https://errors.pydantic.dev/2.10/v/string_pattern_mismatch


    ❌ https://nomad-lab.eu/prod/rae/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

    ResponseError: No query was performed, but `data_returned` != `data_available` 12116021 vs 10000.


    ❌ https://nomad-lab.eu/prod/rae/optimade/v1

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