Short description: Databases contributed by the community to the Materials Cloud Archive

Project homepage: https://archive.materialscloud.org

Index Meta-Database URL: https://www.materialscloud.org/optimade/archive

Number of structures: 4,685

Databases served by this provider

• Trinquet - Accelerating the discovery (2025) (1z-pd)

  https://optimade.materialscloud.org/archive/1z-pd

  Trinquet et al., Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening, Materials Cloud Archive 2025.113 (2025), doi: 10.24435/materialscloud:wk-qm

  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.
    • _mcloudarchive_abi_pg_symbol

      Description: The point group symbol as detected by ABINIT with default tolerance.
      Type: string
      
    • _mcloudarchive_abi_spg_number

      Description: The space group number as detected by ABINIT with default tolerance.
      Type: integer
      
    • _mcloudarchive_abi_spg_symbol

      Description: The space group symbol as detected by ABINIT with default tolerance.
      Type: string
      
    • _mcloudarchive_biref

      Description: The difference between the maximum and the minimum eigenvalues of the LDA dielectric tensor.
      Type: float
      
    • _mcloudarchive_d_ijk

      Unit: pm/V
      Description: The 3x3x3 static SHG tensor as computed at the LDA level by DFPT.
      Type: list
      
    • _mcloudarchive_d_ijk_conv_neum

      Unit: pm/V
      Description: The conventional form of the LDA SHG tensor after rotation and after Neumann's principle was enforced.
      Type: list
      
    • _mcloudarchive_d_kp

      Unit: pm/V
      Description: The effective Kurtz-Perry powder coefficient from the LDA SHG tensor.
      Type: float
      
    • _mcloudarchive_d_kp_conv_neum

      Unit: pm/V
      Description: The effective Kurtz-Perry powder coefficient from the conventional HSE scissor-corrected SHG tensor.
      Type: float
      
    • _mcloudarchive_eps_ij

      Description: The 3x3 static dielectric tensor (electronic contribution) as computed at the LDA level by DFPT.
      Type: list
      
    • _mcloudarchive_hse_bandgap_dir

      Unit: eV
      Description: The direct HSE band gap.
      Type: float
      
    • _mcloudarchive_hse_bandgap_fund

      Unit: eV
      Description: The fundamental HSE band gap.
      Type: float
      
    • _mcloudarchive_hse_biref

      Description: The difference between the maximum and the minimum eigenvalues of the HSE scissor-corrected dielectric tensor.
      Type: float
      
    • _mcloudarchive_hse_d_ijk

      Unit: pm/V
      Description: The 3x3x3 static SHG tensor as computed at the HSE scissor-corrected level by DFPT.
      Type: list
      
    • _mcloudarchive_hse_d_ijk_conv_neum

      Unit: pm/V
      Description: The conventional form of the HSE scissor-corrected SHG tensor after rotation and after Neumann's principle was enforced.
      Type: list
      
    • _mcloudarchive_hse_d_kp

      Unit: pm/V
      Description: The effective Kurtz-Perry powder coefficient from the HSE scissor-corrected SHG tensor.
      Type: float
      
    • _mcloudarchive_hse_eps_ij

      Description: The 3x3 static dielectric tensor (electronic contribution) as computed at the HSE scissor-corrected level by DFPT.
      Type: list
      
    • _mcloudarchive_hse_n

      Description: The static DFPT refractive index from the HSE scissor-corrected dielectric tensor.
      Type: float
      
    • _mcloudarchive_lda_bandgap_dir

      Unit: eV
      Description: The direct LDA band gap.
      Type: float
      
    • _mcloudarchive_lda_bandgap_fund

      Unit: eV
      Description: The fundamental LDA band gap.
      Type: float
      
    • _mcloudarchive_n

      Description: The static DFPT refractive index from the LDA dielectric tensor.
      Type: float
      
    • _mcloudarchive_src_bandgap

      Unit: eV
      Description: The PBE band gap reported by the source database.
      Type: float
      
    • _mcloudarchive_src_ehull

      Unit: eV/atom
      Description: The energy above hull reported by the source database.
      Type: float
      
    • _mcloudarchive_src_id

      Description: The ID of the material in the source database
      Type: string
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/archive/1z-pd/v1/structures?filter=last_modified%20%3E=%20%222025-09-13T18:10:15.272822%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2025-09-13T18:10:15.272822"' did not include original entry ID 'shg_1038' (with field 'last_modified' = 2025-09-13T18:10:15.272822) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/archive/1z-pd/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/1z-pd/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/1z-pd/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/1z-pd/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/1z-pd/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloudarchive_'

  
  

• Trinquet - Optical materials discovery (2024) (ed-g2)

  https://optimade.materialscloud.org/archive/ed-g2

  Trinquet et al., Optical materials discovery and design with federated databases and machine learning, Materials Cloud Archive 2024.114 (2024), doi: 10.24435/materialscloud:5p-vq

  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.
    • _mcloudarchive_band_gap

      Unit: eV
      Description: The PBE band gap for this structure reported by the source database.
      Type: float
      
    • _mcloudarchive_refractive_index

      Description: The refractive index computed at the PBE level by DFPT for this structure, following the atomate2 dielectric workflow.
      Type: float
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/archive/ed-g2/v1/structures?filter=last_modified%20%3E=%20%222025-09-13T18:11:25.570322%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2025-09-13T18:11:25.570322"' did not include original entry ID 'agm002133621' (with field 'last_modified' = 2025-09-13T18:11:25.570322) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/archive/ed-g2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/ed-g2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/ed-g2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/ed-g2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/ed-g2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloudarchive_'

  
  

• Kahle - High-throughput computational screening (2024) (jk-9v)

  https://optimade.materialscloud.org/archive/jk-9v

  Kahle et al., High-throughput computational screening for solid-state Li-ion conductors, Materials Cloud Archive 2024.65 (2024), doi: 10.24435/materialscloud:vg-ya [version 2]

  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.

  Validation

  ValidationResults of validation Passed 40 / 53

  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=last_modified%20%3E=%20%222023-06-12T10:45:54Z%22
  
  

  ResponseError: Request to 'structures?filter=last_modified >= "2023-06-12T10:45:54Z"' returned HTTP status code 500.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/plain; charset=utf-8'.

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=last_modified%20%3E=%20%222023-06-12T10:45:54Z%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2023-06-12T10:45:54Z"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2023-06-12T10:45:54Z"' returned HTTP status code 500.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/plain; charset=utf-8'.

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=nelements%20%3E%205
  
  

  ResponseError: Request to 'structures?filter=nelements > 5' returned HTTP status code 500.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/plain; charset=utf-8'.

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=nelements%20%3E%205
  
  

  ResponseError: Unable to perform mandatory query 'nelements > 5', which raised the error: ResponseError: Request to 'structures?filter=nelements > 5' returned HTTP status code 500.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/plain; charset=utf-8'.

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=nperiodic_dimensions%20!=%203
  
  

  ResponseError: Request to 'structures?filter=nperiodic_dimensions != 3' returned HTTP status code 500.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/plain; charset=utf-8'.

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=nperiodic_dimensions%20!=%203
  
  

  ResponseError: Unable to perform mandatory query 'nperiodic_dimensions != 3', which raised the error: ResponseError: Request to 'structures?filter=nperiodic_dimensions != 3' returned HTTP status code 500.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/plain; charset=utf-8'.

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=_crazyprovider_field=2
  
  

  ResponseError: Request to 'structures?filter=_crazyprovider_field=2' returned HTTP status code 500.
  Additional details from implementation:
  Could not parse response as JSON. Content type was 'text/plain; charset=utf-8'.

  
  ❌ https://optimade.materialscloud.org/archive/jk-9v/v1/structures?filter=_crazyprovider_field=2
  
  

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

  
  

• He - Machine learning on (2025) (m0-zg)

  https://optimade.materialscloud.org/archive/m0-zg

  He et al., Machine learning on multiple topological materials datasets, Materials Cloud Archive 2025.32 (2025), doi: 10.24435/materialscloud:zk-gc [version 2]

  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.
    • _mcloudarchive_icsd_id

      Description: Provides the corresponding identifier of the Inorganic Crystallographic Structural Database when available
      Type: string
      
    • _mcloudarchive_mat_type

      Description: Provides the topological type according to the Materiae classification
      Type: string
      
    • _mcloudarchive_mp_id

      Description: Provides the corresponding identifier of the Materials Project when available
      Type: string
      
    • _mcloudarchive_subset

      Description: M is Materiae, T is the Topological Materials Database
      Type: string
      
    • _mcloudarchive_tqc_type

      Description: Provides the topological type according to Topological Quantum Chemistry theory
      Type: string
      

  Validation

  ValidationResults of validation Passed 41 / 49

  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/structures?filter=last_modified%20%3E=%20%222025-02-11T21:08:29.675607%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2025-02-11T21:08:29.675607"' did not include original entry ID 'MAT00000022' (with field 'last_modified' = 2025-02-11T21:08:29.675607) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/structures?filter=%22N56O3Sr51W12%22%20=%20chemical_formula_descriptive
  
  

  ResponseError: Query chemical_formula_descriptive = "N56O3Sr51W12" did not work both ways around: "N56O3Sr51W12" = chemical_formula_descriptive, returning a different number of results each time (as reported by `meta->data_returned`)

  
  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/structures?filter=3%20%3C%20nperiodic_dimensions
  
  

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

  
  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/m0-zg/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloudarchive_'

  
  

• Wang - Machine learning-accelerated discovery (2023) (zt-z4)

  https://optimade.materialscloud.org/archive/zt-z4

  Wang et al., Machine learning-accelerated discovery of A₂BC₂ ternary electrides with diverse anionic electron densities, Materials Cloud Archive 2023.181 (2023), doi: 10.24435/materialscloud:c8-gy

  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.
    • _mcloudarchive_convex_hull_distance

      Description: The distance in energy that this structure lies from the (in this case) Materials Project convex hull, as of Nov 2023.
      Type: float
      
    • _mcloudarchive_elf_max

      Unit: dimensionless
      Description: The maximum value of the electron localisation function (ELF) within the unit cell, can be used as an indicator of electride nature.
      Type: float
      
    • _mcloudarchive_formation_energy_per_atom

      Description: The formation energy per atom as computed by `atomate2`'s `MPGGARelax` workflow, using the Materials Project elemental chemical potenitals (as of Nov 2023).
      Type: float
      
    • _mcloudarchive_signed_convex_hull_distance

      Description: The signed distance in energy that this structure lies from the (in this case) Materials Project convex hull, as of Nov 2023.
      Type: float
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/archive/zt-z4/v1/structures?filter=last_modified%20%3E=%20%222025-09-13T20:37:04.061317%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2025-09-13T20:37:04.061317"' did not include original entry ID 'Ce2ScP2' (with field 'last_modified' = 2025-09-13T20:37:04.061317) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/archive/zt-z4/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/zt-z4/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/zt-z4/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/zt-z4/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloudarchive_'

  
  ❌ https://optimade.materialscloud.org/archive/zt-z4/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloudarchive_'