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: 301,585

Databases served by this provider

• Atomic Force Microscopy Database (afmdb)

  https://index.psdi.ac.uk/optimade/afmdb

  This is a centralised collection of Atomic Force Microscopy (AFM) data covering a range of physical and biological materials, hosted within the PSDI Community Data Collections.

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
    • _psdi_afm_imaging_conditions

      Description: Imaging conditions: 'air' or 'liquid'
      Type: string
      
    • _psdi_afm_imaging_mode

      Description: Imaging mode that the data was collected in
      Type: string
      
    • _psdi_afm_instrument

      Description: Name of the instrument used to collect the data
      Type: string
      
    • _psdi_afm_probe_type

      Description: Name of the AFM probe used to collect the data
      Type: string
      
    • _psdi_afm_processing_software

      Description: Name of the software used to process the data
      Type: string
      
    • _psdi_afm_sample_type

      Description: General sample type
      Type: string
      
    • _psdi_rights

      Description: A statement of the rights or licensing terms under which this entry's data is made available, e.g. a license name or usage restrictions
      Type: string
      
  • structures

    • The full list of standard OPTIMADE properties.

  Validation

  ValidationResults of validation Passed 34 / 35

  ❌ https://index.psdi.ac.uk/optimade/afmdb/v1/references?response_fields=edition,volume,title&page_limit=1
  
  

  ResponseError: Response fields not obeyed by 'references':
  Expected: {'edition', 'title', 'volume'}
  Returned: {'title'}

  
  

• BenchmarkSet1500 (benchmarkset1500)

  https://index.psdi.ac.uk/optimade/benchmarkset1500

  BenchmarkSet1500 is an open-access multireference excited-state database established to provide the first dedicated high-accuracy benchmark set for organic semiconductor research. The repository comprises 1,500 small organic molecules with consistently computed vertical excited-state properties obtained using state-averaged complete active space self-consistent field (SA-CASSCF) and strongly contracted N-electron valence state second-order perturbation theory (SC-NEVPT2). The dataset focuses on systems where single-reference approaches (e.g. TD-DFT) are known to fail, including molecules exhibiting strong static correlation and inverted singlet-triplet gaps.

  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.
    • _psdi_bs1500_active_space

      Description: Active electrons and orbitals used for multireference excited states calculation
      Type: string
      
    • _psdi_bs1500_basis_set

      Description: Basis set used for multireference excited states calculation
      Type: string
      
    • _psdi_bs1500_ccdc_id

      Description: Cambridge Crystallographic Data Centre (CCDC) structure identifier
      Type: string
      
    • _psdi_bs1500_ccdc_url

      Description: Link to CCDC entry
      Type: string
      
    • _psdi_bs1500_correlation_method

      Description: Correlation method used for multireference excited states calculation
      Type: string
      
    • _psdi_bs1500_electronic_structure_methodology

      Description: Primary electronic structure method used for multireference excited states calculation
      Type: string
      
    • _psdi_bs1500_es_s1_sa_casscf

      Unit: eV
      Description: SA-CASSCF computed first excited singlet state
      Type: float
      
    • _psdi_bs1500_es_s1_sc_nevpt2

      Unit: eV
      Description: SC-NEVPT2 computed first excited singlet state
      Type: float
      
    • _psdi_bs1500_es_s2_sa_casscf

      Unit: eV
      Description: SA-CASSCF computed second excited singlet state
      Type: float
      
    • _psdi_bs1500_es_s2_sc_nevpt2

      Unit: eV
      Description: SC-NEVPT2 computed second excited singlet state
      Type: float
      
    • _psdi_bs1500_et_t1_sa_casscf

      Unit: eV
      Description: SA-CASSCF computed first excited triplet state
      Type: float
      
    • _psdi_bs1500_et_t1_sc_nevpt2

      Unit: eV
      Description: SC-NEVPT2 computed first excited triplet state
      Type: float
      
    • _psdi_bs1500_et_t2_sa_casscf

      Unit: eV
      Description: SA-CASSCF computed second excited triplet state
      Type: float
      
    • _psdi_bs1500_et_t2_sc_nevpt2

      Unit: eV
      Description: SC-NEVPT2 computed second excited triplet state
      Type: float
      
    • _psdi_bs1500_excited_state_software

      Description: Software used for multireference excited states calculation
      Type: string
      
    • _psdi_bs1500_fs1_sa_casscf

      Unit: eV
      Description: SA-CASSCF computed oscillator strength of the first singlet excitation
      Type: float
      
    • _psdi_bs1500_fs1_sc_nevpt2

      Unit: eV
      Description: SC-NEVPT2 computed oscillator strength of the first singlet excitation
      Type: float
      
    • _psdi_bs1500_fs2_sa_casscf

      Unit: eV
      Description: SA-CASSCF computed oscillator strength of the second singlet excitation
      Type: float
      
    • _psdi_bs1500_fs2_sc_nevpt2

      Unit: eV
      Description: SC-NEVPT2 computed oscillator strength of the second singlet excitation
      Type: float
      
    • _psdi_bs1500_ground_state_basis_set

      Description: Basis set used for ground state geometry optimisation
      Type: string
      
    • _psdi_bs1500_ground_state_functional

      Description: Functional used for ground state geometry optimisation
      Type: string
      
    • _psdi_inchi

      Description: The IUPAC International Chemical Identifier (InChI) string representing the chemical structure
      Type: string
      
    • _psdi_smiles

      Description: The Simplified Molecular Input Line Entry System (SMILES) string representing the chemical structure
      Type: string
      

  Validation

  ValidationResults of validation Passed 41 / 46

  ❌ https://index.psdi.ac.uk/optimade/benchmarkset1500/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://index.psdi.ac.uk/optimade/benchmarkset1500/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://index.psdi.ac.uk/optimade/benchmarkset1500/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://index.psdi.ac.uk/optimade/benchmarkset1500/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://index.psdi.ac.uk/optimade/benchmarkset1500/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_'

  
  

• Biomolecular Simulations Database (biosimdb)

  https://index.psdi.ac.uk/optimade/biosimdb

  Topology, trajectory, and AiiDA data provenance files from molecular dynamics simulations of biomolecules are stored in a repository specifically designed for their preservation and accessibility.

  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 39 / 40

  ❌ https://index.psdi.ac.uk/optimade/biosimdb/v1/references?response_fields=volume,title,chapter&page_limit=1
  
  

  ResponseError: Response fields not obeyed by 'references':
  Expected: {'title', 'chapter', 'volume'}
  Returned: {'title'}

  
  

• Catalysis Data Infrastructure (CDI) Data Objects (cathub-datasets)

  https://index.psdi.ac.uk/optimade/cathub-datasets

  The Catalysis Data Infrastructure (CDI) Data Objects resource provides access to the UK Catalysis Hub (UKCH) published data objects that support research outputs. Through the CDI Portal and the PSDI Cross Data Search, users can search, explore, and reuse these data resources. In the Catalysis Data Infrastructure (CDI) knowledge graph, data objects are linked with researchers, institutions, publications, and research themes, fostering data discovery, highlighting collaborations, and supporting analysis of data-driven research. CDI Data Objects can be extended to include domain-specific data resources such as chemical entities, materials, or analytical methods.

  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 38 / 39

  ❌ https://index.psdi.ac.uk/optimade/cathub-datasets/v1/references?response_fields=title,pages,institution&page_limit=1
  
  

  ResponseError: Response fields not obeyed by 'references':
  Expected: {'title', 'institution', 'pages'}
  Returned: {'title'}

  
  

• Catalysis Data Infrastructure (CDI) Publications (cathub-publications)

  https://index.psdi.ac.uk/optimade/cathub-publications

  The Catalysis Data Infrastructure (CDI) Publications resource provides access to the UK Catalysis Hub (UKCH) Publications, including peer-reviewed articles, books, and theses. CDI Publications offer a dedicated entry point into the CDI knowledge graph through the CDI Portal and the PSDI Cross Data Search to explore and analyse research publications. Within CDI, publications are linked to researchers (authors), institutions, research themes, and associated data objects. The linking enhances publication discovery, displays research relationships, and supports insight into research activity. CDI Publications can be expanded to include domain-specific indexes about chemicals, materials, and analysis methods.

  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 38 / 39

  ❌ https://index.psdi.ac.uk/optimade/cathub-publications/v1/references?response_fields=chapter,school,booktitle&page_limit=1
  
  

  ResponseError: Response fields not obeyed by 'references':
  Expected: {'school', 'chapter', 'booktitle'}
  Returned: set()

  
  

• Chemotion Repository (chemotion)

  https://index.psdi.ac.uk/optimade/chemotion

  The Chemotion Repository is an open repository of well-structured and machine-readable chemical data created by the Karlsruhe Institute of Technology. The focus of the repository is synthetic and analytical chemistry data. It includes data pertaining to reactions, molecules and physical samples. Data in the repository is uploaded by the community, and is subject to peer review.

  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.
    • _psdi_authors

      Description: Authors or creators responsible for the entry or the resource it describes
      Type: string
      
    • _psdi_boiling_point

      Description: The boiling point of the substance
      Type: string
      
    • _psdi_descriptions

      Description: Free-text description providing detail about the entry
      Type: list
      
    • _psdi_identifiers

      Description: Unique identifiers, such as DOIs or accession numbers, associated with the entry
      Type: string
      
    • _psdi_inchi

      Description: The IUPAC International Chemical Identifier (InChI) string representing the chemical structure
      Type: string
      
    • _psdi_iupac

      Description: The IUPAC systematic name of the chemical structure
      Type: string
      
    • _psdi_languages

      Description: Languages in which the content of the entry or associated resource is provided
      Type: string
      
    • _psdi_melting_point

      Description: The melting point of the substance
      Type: string
      
    • _psdi_publisher_name

      Description: The name of the organization or entity responsible for making the entry available
      Type: string
      
    • _psdi_refractive_index

      Description: The refractive index of the substance
      Type: string
      
    • _psdi_relations

      Description: Related resources, such as other entries or external references, associated with this entry
      Type: string
      
    • _psdi_rights

      Description: A statement of the rights or licensing terms under which this entry's data is made available, e.g. a license name or usage restrictions
      Type: string
      
    • _psdi_smiles

      Description: The Simplified Molecular Input Line Entry System (SMILES) string representing the chemical structure
      Type: string
      
    • _psdi_subjects

      Description: Subject keywords or topic tags associated with the entry, used to classify or categorize the data
      Type: string
      
    • _psdi_titles

      Description: Titles given to the entry or the resource it describes
      Type: string
      
    • _psdi_year

      Description: The year the entry was published or made available
      Type: string
      

  Validation

  ValidationResults of validation Passed 39 / 44

  ❌ https://index.psdi.ac.uk/optimade/chemotion/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://index.psdi.ac.uk/optimade/chemotion/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://index.psdi.ac.uk/optimade/chemotion/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://index.psdi.ac.uk/optimade/chemotion/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://index.psdi.ac.uk/optimade/chemotion/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_'

  
  

• Data to Knowledge Community Data Collections (data-to-knowledge)

  https://index.psdi.ac.uk/optimade/data-to-knowledge

  Data-to-Knowledge Collections provide curated datasets specifically designed for use in machine learning or generated through machine learning processes. An example is the Machine Learning Interatomic Potentials (MLIPs) data collection, which includes MLIP XYZ files used for training, the trained MLIP models, and, where available, additional metadata such as AIIDA provenance information. By making these datasets accessible, researchers without the resources to generate such data themselves can leverage them for machine learning. Additionally, the MLIP models can be directly applied in modeling tasks, enabling broader exploration and advancements in research.

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
    • _psdi_calculation_level

      Description: Accuracy level of Data to Knowledge calculations
      Type: string
      
    • _psdi_number_of_atoms

      Description: Total number of atoms in the system
      Type: integer
      
    • _psdi_number_of_configurations

      Description: Total number of training data configurations
      Type: integer
      
    • _psdi_number_of_elements

      Description: Total number of distinct chemical elements
      Type: integer
      
    • _psdi_property_types

      Description: Type of property described by this Data to Knowledge model
      Type: string
      
    • _psdi_provenance

      Description: Origin of the training data for this Data to Knowledge model
      Type: string
      
    • _psdi_publication_url

      Description: A URL linking to the publication or article associated with this entry, if one exists
      Type: string
      
    • _psdi_rights

      Description: A statement of the rights or licensing terms under which this entry's data is made available, e.g. a license name or usage restrictions
      Type: string
      
    • _psdi_subjects

      Description: A list of subject keywords or topic tags associated with the entry
      Type: list
      
  • structures

    • The full list of standard OPTIMADE properties.

  Validation

  ValidationResults of validation Passed 34 / 35

  ❌ https://index.psdi.ac.uk/optimade/data-to-knowledge/v1/references?response_fields=publisher,chapter,series&page_limit=1
  
  

  ResponseError: Response fields not obeyed by 'references':
  Expected: {'series', 'chapter', 'publisher'}
  Returned: set()

  
  

• Physical Chemistry Properties Data Collection (pchprop)

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

  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.
    • _psdi_calculations

      Description: A container for the calculated properties
      Type:
      
    • _psdi_inchi

      Description: The IUPAC International Chemical Identifier (InChI) string representing the chemical structure
      Type: string
      
    • _psdi_inchi_key

      Description: The hashed InChIKey representation of the InChI string
      Type: string
      
    • _psdi_properties

      Description: A container for the experimental properties
      Type:
      
    • _psdi_smiles

      Description: The Simplified Molecular Input Line Entry System (SMILES) string representing the chemical structure
      Type: string
      

  Validation

  ValidationResults of validation Passed 40 / 47

  ❌ https://index.psdi.ac.uk/optimade/pchprop/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://index.psdi.ac.uk/optimade/pchprop/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://index.psdi.ac.uk/optimade/pchprop/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://index.psdi.ac.uk/optimade/pchprop/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://index.psdi.ac.uk/optimade/pchprop/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_'

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

  ResponseError: Cannot validate queries on '_psdi_calculations' as field type was not reported in `/info/structures`

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

  ResponseError: Cannot validate queries on '_psdi_properties' as field type was not reported in `/info/structures`

  
  

• Curated Database of SimpNMR Inputs (simpnmr-db)

  https://index.psdi.ac.uk/optimade/simpnmr-db

  This is a shared collection for ab initio calculations of hyperfine interactions that are used as inputs for SimpNMR. SimpNMR is an open-source python package for analysing paramagnetic NMR data that links Density Functional Theory (DFT) calculations with NMR spectra and helps to assign the peaks and extract the magnetic susceptibility tensor form paramagnetic shifts. This ab initio data is useful for the community involved in computing magnetic properties of molecules due to the difficulty in accurate prediction. It provides access to computational results that are often time consuming to generate, giving researchers a consistent reference point for comparison, method testing, and reproducibility.

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
    • _psdi_chemical_formula_descriptive

      Description: The chemical formula for a structure as a string
      Type: string
      
    • _psdi_elements

      Description: The chemical symbols of the different elements present in the structure
      Type: list
      
    • _psdi_elements_ratios

      Description: Relative proportions of different elements in the structure
      Type: list
      
    • _psdi_inchi

      Description: The IUPAC International Chemical Identifier (InChI) string representing the chemical structure
      Type: string
      
    • _psdi_number_of_elements

      Description: Number of different elements in the structure
      Type: integer
      
    • _psdi_rights

      Description: A statement of the rights or licensing terms under which this entry's data is made available, e.g. a license name or usage restrictions
      Type: string
      
    • _psdi_simpnmr_basis_set

      Description: Name of the basis set
      Type: string
      
    • _psdi_simpnmr_charge

      Description: Charge of the metal complex used in the calculation
      Type: integer
      
    • _psdi_simpnmr_dft_functional

      Description: Name of the DFT functional
      Type: string
      
    • _psdi_simpnmr_multiplicity

      Description: Multiplicity (2S+1) used on the calulation
      Type: integer
      
    • _psdi_simpnmr_nuclear_repulsion_energy

      Description: Nuclear repulsion energy in Hartree
      Type: float
      
    • _psdi_simpnmr_software_name

      Description: Name of the quantum chemisrty software e.g. ORCA or Gaussian
      Type: string
      
    • _psdi_simpnmr_software_version

      Description: Version of quntum chemisrty software
      Type: string
      
    • _psdi_smiles

      Description: The Simplified Molecular Input Line Entry System (SMILES) string representing the chemical structure
      Type: string
      
  • structures

    • The full list of standard OPTIMADE properties.

  Validation

  ValidationResults of validation Passed 34 / 34

  No errors reported.

• STFC Open Data (stfc-open)

  https://index.psdi.ac.uk/optimade/stfc-open

  STFC Open Data includes data and software records from STFC's experimental facilities, such as the ISIS Neutron and Muon Source and the Central Laser Facility. This data source also features long-tail data shared by researchers in the STFC eData institutional repository. Any data or software record originating from STFC with a DOI is published in DataCite, which serves as the source for the `STFC Open Data` collection in PSDI.

  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 38 / 39

  ❌ https://index.psdi.ac.uk/optimade/stfc-open/v1/references?response_fields=series,institution,key&page_limit=1
  
  

  ResponseError: Response fields not obeyed by 'references':
  Expected: {'series', 'key', 'institution'}
  Returned: set()