Short description: The Physical Sciences Data Infrastructure (PSDI) is an integrated data infrastructure that directly supports researchers in the physical sciences in the UK to manage, transform and share their data led by the Science and Technology Facilities Council (STFC) and the University of Southampton. As part of this ecosystem, PSDI serves as an OPTIMADE provider to make some data sources available via OPTIMADE endpoints.

Project homepage: https://www.psdi.ac.uk

Index Meta-Database URL: https://metadata.psdi.ac.uk/optimade-index-metadb

Number of structures: 110,804

Databases served by this provider

• Physical Chemistry Properties Data Collection (pchprop)

  https://pchprop-optimade.psdi.ac.uk

  This collection of datasets focuses on solubility-related information, including boiling points, Henry's law constants, LogS, melting points, and mole fractions. The Physical Chemistry Properties Data Collection provides carefully curated and standardized data on key chemical properties, empowering researchers to effectively model, analyze, and drive innovation in the field of physical chemistry.

  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 / 45

  ❌ https://pchprop-optimade.psdi.ac.uk/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 '_psdi_'

  
  ❌ https://pchprop-optimade.psdi.ac.uk/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

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

  
  ❌ https://pchprop-optimade.psdi.ac.uk/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 '_psdi_'

  
  ❌ https://pchprop-optimade.psdi.ac.uk/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 '_psdi_'

  
  ❌ https://pchprop-optimade.psdi.ac.uk/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

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