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: 38,060

Databases served by this provider

• MC Archive 5p-vq (5p-vq)

  https://optimade.materialscloud.org/archive/5p-vq

  V. 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 / 45

  ❌ https://optimade.materialscloud.org/archive/5p-vq/v1/structures?filter=last_modified%20%3E=%20%222024-08-05T12:53:10.227548%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2024-08-05T12:53:10.227548"' did not include original entry ID 'agm002135289' (with field 'last_modified' = 2024-08-05T12:53:10.227548) potentially indicating a problem with filtering on this field.

  
  

• MC Archive c8-gy (c8-gy)

  https://optimade.materialscloud.org/archive/c8-gy

  Z. 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 / 45

  ❌ https://optimade.materialscloud.org/archive/c8-gy/v1/structures?filter=last_modified%20%3E=%20%222024-08-05T12:53:13.621464%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2024-08-05T12:53:13.621464"' did not include original entry ID 'Ce2LuSi2' (with field 'last_modified' = 2024-08-05T12:53:13.621464) potentially indicating a problem with filtering on this field.

  
  

• MC Archive vg-ya (vg-ya)

  https://optimade.materialscloud.org/archive/vg-ya

  L. 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

  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 42 / 46

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

  ResponseError: HTTPSConnectionPool(host='optimade.materialscloud.org', port=443): Read timed out. (read timeout=100)

  
  ❌ https://optimade.materialscloud.org/archive/vg-ya/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: HTTPSConnectionPool(host='optimade.materialscloud.org', port=443): Read timed out. (read timeout=100)

  
  ❌ https://optimade.materialscloud.org/archive/vg-ya/v1/structures?filter=_crazyprovider_field=2
  
  

  ResponseError: HTTPSConnectionPool(host='optimade.materialscloud.org', port=443): Read timed out. (read timeout=100)

  
  ❌ https://optimade.materialscloud.org/archive/vg-ya/v1/structures?filter=_crazyprovider_field=2
  
  

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

  
  

• MC Archive zk-gc (zk-gc)

  https://optimade.materialscloud.org/archive/zk-gc

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

  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.
    • _optimake_icsd_id

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

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

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

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

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

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/archive/zk-gc/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 'MAT00000020' (with field 'last_modified' = 2025-02-11T21:08:29.675607) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/archive/zk-gc/v1/structures?filter=structure_features%20HAS%20ANY%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22
  
  

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

  
  ❌ https://optimade.materialscloud.org/archive/zk-gc/v1/;%20testing%20queries%20for%20structures-%3E_optimake_mat_type
  
  

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

  
  ❌ https://optimade.materialscloud.org/archive/zk-gc/v1/;%20testing%20queries%20for%20structures-%3E_optimake_tqc_type
  
  

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

  
  ❌ https://optimade.materialscloud.org/archive/zk-gc/v1/;%20testing%20queries%20for%20structures-%3E_optimake_mp_id
  
  

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

  
  ❌ https://optimade.materialscloud.org/archive/zk-gc/v1/;%20testing%20queries%20for%20structures-%3E_optimake_icsd_id
  
  

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