Short description: A platform for Open Science built for seamless sharing of resources in computational materials science

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

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

Databases served by this provider

• 2D Structures (2dstructures)

  https://aiida.materialscloud.org/2dstructures/optimade

  Two-dimensional (2D) materials from high-throughput computational exfoliation of experimentally known compounds.
  ValidationResults of validation Passed 36 / 36

• 2D topological insulators (2dtopo)

  https://aiida.materialscloud.org/2dtopo/optimade

  Quantum spin Hall insulator (QSHI) candidates through DFT band structure calculations.
  ValidationResults of validation Passed 36 / 36

• CURATED covalent organic frameworks database (curated-cofs)

  https://aiida.materialscloud.org/curated-cofs/optimade

  Database of experimentally reported Covalent-Organic Frameworks (COFs), provided with DFT-optimized geometry and DDEC partial charges for molecular simulations.
  ValidationResults of validation Passed 13 / 20
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?page_limit=4&response_fields=chemical_formula_reduced%2Cchemical_formula_descriptive%2Ccartesian_site_positions%2Cnsites%2Cstructure_features%2Cimmutable_id%2Cchemical_formula_hill%2Cchemical_formula_anonymous%2Cdimension_types%2Celements_ratios%2Clast_modified%2Clattice_vectors%2Celements%2Cspecies_at_sites%2Cnelements%2Cassemblies%2Cnperiodic_dimensions%2Cspecies&page_offset=4
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1
  
  

  ResponseError: Error when testing pagination: the response from `links->next` 'https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?page_limit=4&response_fields=chemical_formula_reduced%2Cchemical_formula_descriptive%2Ccartesian_site_positions%2Cnsites%2Cstructure_features%2Cimmutable_id%2Cchemical_formula_hill%2Cchemical_formula_anonymous%2Cdimension_types%2Celements_ratios%2Clast_modified%2Clattice_vectors%2Celements%2Cspecies_at_sites%2Cnelements%2Cassemblies%2Cnperiodic_dimensions%2Cspecies&page_offset=4' failed the previous test.

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures/8?response_fields=chemical_formula_reduced,chemical_formula_descriptive,cartesian_site_positions,nsites,structure_features,immutable_id,chemical_formula_hill,chemical_formula_anonymous,dimension_types,elements_ratios,last_modified,lattice_vectors,elements,species_at_sites,nelements,assemblies,nperiodic_dimensions,species
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?response_fields=id,type,chemical_formula_anonymous&page_limit=1
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures
  
  

  ResponseError: Failed to get archetypal entry. Details: ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/links
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  

• Solid-state Li-ion conductors. (li-ion-conductors)

  https://aiida.materialscloud.org/li-ion-conductors/optimade

  High-throughput computational screening study for solid-state Li-ion conductors.
  Aggregation is discouraged for this databaseResults of validation staging

• Materials Cloud three-dimensional crystals database (MC3D) (mc3d-structures)

  https://aiida.materialscloud.org/mc3d-structures/optimade

  Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimantal databases MPDS, COD, and ICSD.
  ValidationResults of validation Passed 36 / 36

• OPTIMADE Sample Database (optimade-sample)

  https://aiida.materialscloud.org/optimade-sample/optimade

  Database with example structures for OPTIMADE tests.
  Aggregation is discouraged for this databaseResults of validation test

• Pyrene MOFs (pyrene-mofs)

  https://aiida.materialscloud.org/pyrene-mofs/optimade

  Pyrene Metal Organic Frameworks (MOFs).
  ValidationResults of validation Passed 36 / 36

• Automated high-throughput Wannierisation (scdm)

  https://aiida.materialscloud.org/autowannier/optimade

  Validation results of an automated protocol for generating maximally-localized Wannier functions in a high-throughput framework.
  ValidationResults of validation Passed 36 / 36

• Standard solid-state pseudopotentials (SSSP) (sssp)

  https://aiida.materialscloud.org/sssplibrary/optimade

  It contains data generated from the testing protocol of the standard solid-state pseudopotentials library.
  ValidationResults of validation Passed 35 / 37
  ❌ https://aiida.materialscloud.org/sssplibrary/optimade/v1/structures?filter=id STARTS "290"
  
  

  ResponseError: Request to 'structures?filter=id STARTS "290"' returned HTTP status code 500.
  Additional details from implementation:
  ValidationError: none is not an allowed value (/attributes/species/0/mass/0)

  
  ❌ https://aiida.materialscloud.org/sssplibrary/optimade/v1/structures?filter=id STARTS "290"
  
  

  ResponseError: Unable to perform mandatory query 'id STARTS "290"', which raised the error: ResponseError: Request to 'structures?filter=id STARTS "290"' returned HTTP status code 500.
  Additional details from implementation:
  ValidationError: none is not an allowed value (/attributes/species/0/mass/0)

  
  

• SrTiO3-CeO2 interfaces (stoceriaitf)

  https://aiida.materialscloud.org/stoceriaitf/optimade

  Refining random structure searching results of SrTiO3-CeO2 interfaces, and exploring how it can affect ionic conduction. Candidate structures of the DFT validation calculations.
  ValidationResults of validation Passed 31 / 43
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=id != "39"
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=id != "39"
  
  

  ResponseError: Unable to perform mandatory query 'id != "39"', which raised the error: ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=last_modified >= "2021-09-13T15:49:34Z"
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=last_modified >= "2021-09-13T15:49:34Z"
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2021-09-13T15:49:34Z"', which raised the error: ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=elements HAS ALL "Ce","O","Sr","Ti"
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=elements HAS ALL "Ce","O","Sr","Ti"
  
  

  ResponseError: Unable to perform mandatory query 'elements HAS ALL "Ce","O","Sr","Ti"', which raised the error: ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=nelements >= 4
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=nelements >= 4
  
  

  ResponseError: Unable to perform mandatory query 'nelements >= 4', which raised the error: ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=chemical_formula_descriptive >= "Ce80O328Sr56Ti56"
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=chemical_formula_descriptive >= "Ce80O328Sr56Ti56"
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_descriptive >= "Ce80O328Sr56Ti56"', which raised the error: ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=chemical_formula_reduced >= "CeO6SrTi"
  
  

  ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=chemical_formula_reduced >= "CeO6SrTi"
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_reduced >= "CeO6SrTi"', which raised the error: ResponseError: HTTPSConnectionPool(host='aiida.materialscloud.org', port=443): Read timed out. (read timeout=3.05)

  
  

• Applicability of tail-corrections in the molecular simulations of porous materials (tc-applicability)

  https://aiida.materialscloud.org/tc-applicability/optimade

  Tail-corrections in molecular simulations for adsorption of gasses in a diverse set of nanoporous crystalline materials (zeolites, Covalent Organic Framworks (COFs), and Metal Organic Frameworks (MOFs)).
  ValidationResults of validation Passed 36 / 36

• Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3 (tin-antimony-sulfoiodide)

  https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade

  Structural, dynamic and electronic characterisation of a novel mixed-metal chalcohalide revealing hidden symmetry breaking and spontaneous polarisation.
  ValidationResults of validation Passed 36 / 36