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)

  Two-dimensional (2D) materials from high-throughput computational exfoliation of experimentally known compounds.
  ValidationResults of validation Passed 38 / 39
  ❌ https://aiida.materialscloud.org/2dstructures/optimade/v1/structures?filter=2 < nelements
  
  

  ResponseError: Query nelements > 2 did not work both ways around: 2 < nelements, returning different results each time.

  
  

• 2D topological insulators (2dtopo)

  Quantum spin Hall insulator (QSHI) candidates through DFT band structure calculations of a database with 1825 compounds.
  ValidationResults of validation Passed 38 / 39
  ❌ https://aiida.materialscloud.org/2dtopo/optimade/v1/structures?filter=4 = nsites
  
  

  ResponseError: Query nsites = 4 did not work both ways around: 4 = nsites, returning different results each time.

  
  

• CURATED covalent organic frameworks database (curated-cofs)

  Database of experimentally reported Covalent-Organic Frameworks (COFs), provided with DFT-optimized geometry and DDEC partial charges for molecular simulations.
  ValidationResults of validation Passed 33 / 39
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?filter="2021-09-13T15:24:07Z" <= last_modified
  
  

  ResponseError: Query last_modified >= "2021-09-13T15:24:07Z" did not work both ways around: "2021-09-13T15:24:07Z" <= last_modified, returning different results each time.

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

  ResponseError: Query nelements <= 4 did not work both ways around: 4 >= nelements, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?filter="C120H84N36S6" = chemical_formula_descriptive
  
  

  ResponseError: Query chemical_formula_descriptive = "C120H84N36S6" did not work both ways around: "C120H84N36S6" = chemical_formula_descriptive, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?filter="A20B14C6D" = chemical_formula_anonymous
  
  

  ResponseError: Query chemical_formula_anonymous = "A20B14C6D" did not work both ways around: "A20B14C6D" = chemical_formula_anonymous, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?filter=3 < nperiodic_dimensions
  
  

  ResponseError: Query nperiodic_dimensions > 3 did not work both ways around: 3 < nperiodic_dimensions, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/curated-cofs/optimade/v1/structures?filter=246 = nsites
  
  

  ResponseError: Query nsites = 246 did not work both ways around: 246 = nsites, returning different results each time.

  
  

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

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

• OPTIMADE Sample Database (optimade-sample)

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

• Pyrene MOFs (pyrene-mofs)

  Pyrene Metal Organic Frameworks (MOFs).
  ValidationResults of validation Passed 35 / 39
  ❌ https://aiida.materialscloud.org/pyrene-mofs/optimade/v1/structures?filter="2021-09-13T15:55:03Z" <= last_modified
  
  

  ResponseError: Query last_modified >= "2021-09-13T15:55:03Z" did not work both ways around: "2021-09-13T15:55:03Z" <= last_modified, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/pyrene-mofs/optimade/v1/structures?filter=4 < nelements
  
  

  ResponseError: Query nelements > 4 did not work both ways around: 4 < nelements, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/pyrene-mofs/optimade/v1/structures?filter="A29B18C7D" = chemical_formula_anonymous
  
  

  ResponseError: Query chemical_formula_anonymous = "A29B18C7D" did not work both ways around: "A29B18C7D" = chemical_formula_anonymous, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/pyrene-mofs/optimade/v1/structures?filter=165 < nsites
  
  

  ResponseError: Query nsites > 165 did not work both ways around: 165 < nsites, returning different results each time.

  
  

• Automated high-throughput Wannierisation (scdm)

  Validation results of an automated protocol for generating maximally-localized Wannier functions in a high-throughput framework.
  ValidationResults of validation Passed 36 / 39
  ❌ https://aiida.materialscloud.org/autowannier/optimade/v1/structures?filter="Te2Zr" = chemical_formula_reduced
  
  

  ResponseError: Query chemical_formula_reduced = "Te2Zr" did not work both ways around: "Te2Zr" = chemical_formula_reduced, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/autowannier/optimade/v1/structures?filter=3 > nperiodic_dimensions
  
  

  ResponseError: Query nperiodic_dimensions < 3 did not work both ways around: 3 > nperiodic_dimensions, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/autowannier/optimade/v1/structures?filter=3 < nsites
  
  

  ResponseError: Query nsites > 3 did not work both ways around: 3 < nsites, returning different results each time.

  
  

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

  It contains data generated from the testing protocol of the standard solid-state pseudopotentials library.
  ValidationResults of validation Passed 38 / 39
  ❌ https://aiida.materialscloud.org/sssplibrary/optimade/v1/structures?filter=3 < nperiodic_dimensions
  
  

  ResponseError: Query nperiodic_dimensions > 3 did not work both ways around: 3 < nperiodic_dimensions, returning different results each time.

  
  

• SrTiO3-CeO2 interfaces (stoceriaitf)

  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 35 / 39
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter="Ce80O328Sr56Ti56" = chemical_formula_descriptive
  
  

  ResponseError: Query chemical_formula_descriptive = "Ce80O328Sr56Ti56" did not work both ways around: "Ce80O328Sr56Ti56" = chemical_formula_descriptive, returning different results each time.

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

  ResponseError: Query chemical_formula_reduced = "CeO6SrTi" did not work both ways around: "CeO6SrTi" = chemical_formula_reduced, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=3 >= nperiodic_dimensions
  
  

  ResponseError: Query nperiodic_dimensions <= 3 did not work both ways around: 3 >= nperiodic_dimensions, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/stoceriaitf/optimade/v1/structures?filter=520 >= nsites
  
  

  ResponseError: Query nsites <= 520 did not work both ways around: 520 >= nsites, returning different results each time.

  
  

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

  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 / 39
  ❌ https://aiida.materialscloud.org/tc-applicability/optimade/v1/structures?filter="A2B" = chemical_formula_anonymous
  
  

  ResponseError: Query chemical_formula_anonymous = "A2B" did not work both ways around: "A2B" = chemical_formula_anonymous, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/tc-applicability/optimade/v1/structures?filter=3 < nperiodic_dimensions
  
  

  ResponseError: Query nperiodic_dimensions > 3 did not work both ways around: 3 < nperiodic_dimensions, returning different results each time.

  
  ❌ https://aiida.materialscloud.org/tc-applicability/optimade/v1/structures?filter=144 = nsites
  
  

  ResponseError: Query nsites = 144 did not work both ways around: 144 = nsites, returning different results each time.

  
  

• Three-dimensional crystals database (threedd)

  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 39 / 39

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

  Structural, dynamic and electronic characterisation of a novel mixed-metal chalcohalide revealing hidden symmetry breaking and spontaneous polarisation.
  ValidationResults of validation Passed 39 / 39