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
/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
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novel materials discovery (NOMAD) (
nmd, default sub-database
)https://nomad-lab.eu/prod/rae/optimade
A FAIR data sharing platform for materials science dataProperties served by this database:
By entry type (click to expand):-
references
- The full list of standard OPTIMADE properties.
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structures
- The full list of standard OPTIMADE properties.
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_nmd_archive_url
Description: The url to the NOMAD archive json of this structure.
Type: string
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_nmd_atoms
Description: The atom labels of all atoms of the entry's material
Type: list
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_nmd_calc_hash
Description: A raw file content based checksum/hash
Type: string
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_nmd_calc_id
Description: A persistent and globally unique identifier for the entry
Type: string
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_nmd_comment
Description: A user provided comment for this entry
Type: string
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_nmd_dft_basis_set
Description: The used basis set functions.
Type: string
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_nmd_dft_code_name
Description: The name of the used code.
Type: string
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_nmd_dft_code_version
Description: The version of the used code.
Type: string
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_nmd_dft_compound_type
Description: The compound type of the simulated system.
Type: string
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_nmd_dft_crystal_system
Description: The crystal system type of the simulated system.
Type: string
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_nmd_dft_geometries
Description: Hashes for each simulated geometry
Type: list
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_nmd_dft_group_hash
Description: Hashes that describe unique geometries simulated by this code run.
Type: string
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_nmd_dft_labels_label
Description: The label as a string
Type: string
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_nmd_dft_labels_source
Description: The source that this label was taken from.
Type: string
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_nmd_dft_labels_springer_classification
Description: Springer classification by property.
Type: list
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_nmd_dft_labels_springer_compound_class
Description: Springer compund classification.
Type: list
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_nmd_dft_labels_type
Description: The type of the label
Type: string
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_nmd_dft_n_calculations
Description: Number of single configuration calculation sections
Type: integer
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_nmd_dft_n_geometries
Description: Number of unique geometries.
Type: integer
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_nmd_dft_n_quantities
Description: Number of metainfo quantities parsed from the entry.
Type: integer
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_nmd_dft_n_total_energies
Description: Number of total energy calculations
Type: integer
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_nmd_dft_quantities
Description: All quantities that are used by this entry.
Type: list
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_nmd_dft_searchable_quantities
Description: All quantities with existence filters in the search GUI.
Type: list
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_nmd_dft_spacegroup
Description: The spacegroup of the simulated system as number.
Type: integer
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_nmd_dft_spacegroup_symbol
Description: The spacegroup as international short symbol.
Type: string
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_nmd_dft_system
Description: The system type of the simulated system.
Type: string
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_nmd_dft_workflow_section_elastic_elastic_constants_order
Description: Order of the calculated elastic constants.
Type: integer
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_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
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_nmd_dft_workflow_section_geometry_optimization_final_energy_difference
Description: The difference in the energy between the last two steps during optimization.
Type: float
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_nmd_dft_workflow_section_molecular_dynamics_with_thermodynamics
Description: Indicates if calculation contains thermodynamic data.
Type: boolean
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_nmd_dft_workflow_section_molecular_dynamics_with_trajectory
Description: Indicates if calculation includes trajectory data.
Type: boolean
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_nmd_dft_workflow_section_phonon_mesh_density
Description: Density of the k-mesh for sampling.
Type: float
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_nmd_dft_workflow_section_phonon_n_imaginary_frequencies
Description: Number of modes with imaginary frequencies.
Type: integer
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_nmd_dft_workflow_section_phonon_with_grueneisen_parameters
Description: Identifies if Grueneisen parameters are calculated.
Type: boolean
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_nmd_dft_workflow_section_phonon_with_non_analytic_correction
Description: Identifies if non-analytical term corrections are applied to dynamical matrix.
Type: boolean
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_nmd_dft_workflow_section_single_point_final_scf_energy_difference
Description: The difference in the energy between the last two scf steps.
Type: float
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_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
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_nmd_dft_xc_functional
Description: The libXC based xc functional classification used in the simulation.
Type: string
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_nmd_dft_xc_functional_names
Description: The list of libXC functional names that where used in this entry.
Type: list
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_nmd_domain
Description: The material science domain
Type: string
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_nmd_encyclopedia_calculation_calculation_type
Description: Defines the type of calculation that was detected for this entry.
Type: string
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_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
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_nmd_encyclopedia_material_bulk_crystal_system
Description: The detected crystal system. One of seven possibilities in three dimensions.
Type: string
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_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
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_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
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_nmd_encyclopedia_material_bulk_space_group_international_short_symbol
Description: International short symbol notation of the space group.
Type: string
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_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
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_nmd_encyclopedia_material_bulk_structure_prototype
Description: The prototypical material for this crystal structure.
Type: string
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_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
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_nmd_encyclopedia_material_bulk_strukturbericht_designation
Description: Classification of the material according to the historically grown "strukturbericht".
Type: string
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_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
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_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
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_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
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_nmd_encyclopedia_material_idealized_structure_lattice_parameters_a
Description: Length of the first basis vector.
Type: float
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_nmd_encyclopedia_material_idealized_structure_lattice_parameters_alpha
Description: Angle between second and third basis vector.
Type: float
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_nmd_encyclopedia_material_idealized_structure_lattice_parameters_b
Description: Length of the second basis vector.
Type: float
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_nmd_encyclopedia_material_idealized_structure_lattice_parameters_beta
Description: Angle between first and third basis vector.
Type: float
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_nmd_encyclopedia_material_idealized_structure_lattice_parameters_c
Description: Length of the third basis vector.
Type: float
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_nmd_encyclopedia_material_idealized_structure_lattice_parameters_gamma
Description: Angle between first and second basis vector.
Type: float
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_nmd_encyclopedia_material_material_id
Description: A fixed length, unique material identifier in the form of a hash digest.
Type: string
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_nmd_encyclopedia_material_material_name
Description: Most meaningful name for a material if one could be assigned
Type: string
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_nmd_encyclopedia_material_material_type
Description: "Broad structural classification for the material, e.g. bulk, 2D, 1D... ",
Type: string
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_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
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_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
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_nmd_encyclopedia_method_core_electron_treatment
Description: How the core electrons are described.
Type: string
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_nmd_encyclopedia_method_functional_long_name
Description: Full identified for the used exchange-correlation functional.
Type: string
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_nmd_encyclopedia_method_functional_type
Description: Basic type of the used exchange-correlation functional.
Type: string
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_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
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_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
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_nmd_encyclopedia_method_method_type
Description: Generic name for the used methodology.
Type: string
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_nmd_encyclopedia_properties_atomic_density
Description: Atomic density of the material (atoms/volume)."
Type: float
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_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
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_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
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_nmd_encyclopedia_properties_energies_energy_free
Description: Free energy.
Type: float
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_nmd_encyclopedia_properties_energies_energy_total
Description: Total energy.
Type: float
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_nmd_encyclopedia_properties_energies_energy_total_T0
Description: Total energy projected to T=0.
Type: float
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_nmd_encyclopedia_properties_mass_density
Description: Mass density of the material.
Type: float
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_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
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_nmd_entry_page_url
Description: The url for the NOMAD gui entry page for this structure.
Type: string
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_nmd_external_db
Description: The repository or external database where the original data resides
Type: string
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_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
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_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
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_nmd_formula
Description: A (reduced) chemical formula
Type: string
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_nmd_last_edit
Description: The date and time the user metadata was edited last
Type: timestamp
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_nmd_last_processing
Description: The datetime of the last processing
Type: timestamp
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_nmd_mainfile
Description: The path to the mainfile from the root directory of the uploaded files
Type: string
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_nmd_mainfile_path
Description: The path to the mainfile from the root directory of the uploaded files
Type: string
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_nmd_n_atoms
Description: The number of atoms in the entry's material
Type: integer
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_nmd_nomad_commit
Description: The NOMAD commit used for the last processing
Type: string
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_nmd_nomad_version
Description: The NOMAD version used for the last processing
Type: string
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_nmd_only_atoms
Description: The atom labels concatenated in order-number order
Type: string
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_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
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_nmd_parser_name
Description: The NOMAD parser used for the last processing
Type: string
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_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
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_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
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_nmd_processed
Description: Indicates that the entry is successfully processed.
Type: boolean
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_nmd_processing_errors
Description: Errors that occured during processing
Type: list
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_nmd_published
Description: Indicates if the entry is published
Type: boolean
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_nmd_raw_file_download_url
Description: The url to download all calculation raw files as .zip file.
Type: string
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_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
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_nmd_references
Description: User provided references (URLs) for this entry
Type: list
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_nmd_upload_id
Description: The persistent and globally unique identifier for the upload of the entry
Type: string
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_nmd_upload_name
Description: The user provided upload name
Type: string
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_nmd_upload_time
Description: The date and time this entry was uploaded to nomad
Type: timestamp
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_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=structure_features,nelements,lattice_vectors,dimension_types,immutable_id,nperiodic_dimensions,nsites,cartesian_site_positions,assemblies,chemical_formula_descriptive,chemical_formula_reduced,species,chemical_formula_hill,last_modified,elements,elements_ratios,chemical_formula_anonymous,species_at_sites
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.
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