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

Number of structures: 50,722

Databases served by this provider

• 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 38 / 38

• 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 38 / 38

• MC2D - Materials Cloud two-dimensional crystals database (mc2d)

  https://aiida.materialscloud.org/mc2d/optimade

  Two-dimensional (2D) materials from high-throughput computational exfoliation of experimentally known compounds.
  ValidationResults of validation Passed 38 / 38

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

  https://aiida.materialscloud.org/mc3d/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 38 / 38

• 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-based metal organic frameworks (pyrene-mofs)

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

  Pyrene Metal Organic Frameworks (MOFs).
  ValidationResults of validation Passed 38 / 38

• 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 38 / 38

• 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 38 / 38

• 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 38 / 38

• 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 38 / 38