Short description: JARVIS is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.

Project homepage: https://jarvis.nist.gov

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

Number of structures: 77,096

Databases served by this provider

• JARVIS-DFT (jarvis, default sub-database)

  https://jarvis.nist.gov/optimade/jarvisdft

  JARVIS-DFT is a materials property repository focused on density functional theory (DFT) predictions of material properties, especially for crystalline materials.

  Properties served by this database:

  By entry type (click to expand):
  • structures

    • The full list of standard OPTIMADE properties.
    • _jarvis_reference

      Description: A URL for the reference for the source structure.
      Type: string
      
    • _jarvis_source

      Description: The source database of the structure.
      Type: string
      

  Validation

  ValidationResults of validation Passed 27 / 35

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

  ValidationError: 4 validation errors for ValidatorStructureResponseMany
  data.0.attributes.elements
  Value error, elements must be sorted alphabetically, but is: ['Mo', 'Ca', 'O'] [type=value_error, input_value=['Mo', 'Ca', 'O'], input_type=list]
  For further information visit https://errors.pydantic.dev/2.9/v/value_error
  data.1.attributes.elements
  Value error, elements must be sorted alphabetically, but is: ['Sn', 'Co', 'Ti'] [type=value_error, input_value=['Sn', 'Co', 'Ti'], input_type=list]
  For further information visit https://errors.pydantic.dev/2.9/v/value_error
  data.2.attributes.elements
  Value error, elements must be sorted alphabetically, but is: ['Na', 'Sb', 'Mn'] [type=value_error, input_value=['Na', 'Sb', 'Mn'], input_type=list]
  For further information visit https://errors.pydantic.dev/2.9/v/value_error
  data.3.attributes.elements
  Value error, elements must be sorted alphabetically, but is: ['Ca', 'Pd', 'F'] [type=value_error, input_value=['Ca', 'Pd', 'F'], input_type=list]
  For further information visit https://errors.pydantic.dev/2.9/v/value_error

  
  ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?response_fields=elements,_jarvis_reference,species_at_sites&page_limit=1
  
  

  ResponseError: Response fields not obeyed by 'structures':
  Expected: {'species_at_sites', 'elements', '_jarvis_reference'}
  Returned: {'_jarvis_encut', '_jarvis_ehull', '_jarvis_magmom_oszicar', '_jarvis_bulk_modulus_kv', 'nelements', '_jarvis_exfoliation_energy', 'last_modified', '_jarvis_optb88vdw_total_energy', 'dimension_types', '_jarvis_source', 'nsites', '_jarvis_spg_number', 'chemical_formula_reduced', 'structure_features', '_jarvis_reference', '_jarvis_search', '_jarvis_optb88vdw_bandgap', 'elements_ratios', 'nperiodic_dimensions', '_jarvis_slme', '_jarvis_kpoint_length_unit', '_jarvis_crys', '_jarvis_spillage', '_jarvis_hse_gap', '_jarvis_shear_modulus_gv', 'lattice_vectors', 'cartesian_site_positions', 'species', '_jarvis_icsd', '_jarvis_mbj_bandgap', 'elements', 'species_at_sites', '_jarvis_formation_energy_peratom', 'chemical_formula_anonymous', 'chemical_formula_descriptive'}

  
  ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=%22109699%22%20=%20id
  
  

  ResponseError: Query id = "109699" did not work both ways around: "109699" = id, returning a different number of results each time (as reported by `meta->data_returned`)

  
  ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=%22Al3GaNd2%22%20=%20chemical_formula_reduced
  
  

  ResponseError: Query chemical_formula_reduced = "Al3GaNd2" did not work both ways around: "Al3GaNd2" = chemical_formula_reduced, returning a different number of results each time (as reported by `meta->data_returned`)

  
  ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=%22A3B2C%22%20=%20chemical_formula_anonymous
  
  

  ResponseError: Query chemical_formula_anonymous = "A3B2C" did not work both ways around: "A3B2C" = chemical_formula_anonymous, returning a different number of results each time (as reported by `meta->data_returned`)

  
  ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=3%20=%20nelements
  
  

  ResponseError: Query nelements = 3 did not work both ways around: 3 = nelements, returning a different number of results each time (as reported by `meta->data_returned`)

  
  ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=6%20=%20nsites
  
  

  ResponseError: Query nsites = 6 did not work both ways around: 6 = nsites, returning a different number of results each time (as reported by `meta->data_returned`)

  
  ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=_crazyprovider_field=2
  
  

  ValidationError: 3 validation errors for ValidatorStructureResponseMany
  data.0.attributes.elements
  Value error, elements must be sorted alphabetically, but is: ['Mg', 'Sn', 'As'] [type=value_error, input_value=['Mg', 'Sn', 'As'], input_type=list]
  For further information visit https://errors.pydantic.dev/2.9/v/value_error
  data.1.attributes.elements
  Value error, elements must be sorted alphabetically, but is: ['K', 'Cl', 'Mn'] [type=value_error, input_value=['K', 'Cl', 'Mn'], input_type=list]
  For further information visit https://errors.pydantic.dev/2.9/v/value_error
  data.2.attributes.elements
  Value error, elements must be sorted alphabetically, but is: ['Mn', 'Co', 'As'] [type=value_error, input_value=['Mn', 'Co', 'As'], input_type=list]
  For further information visit https://errors.pydantic.dev/2.9/v/value_error