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Indexed Data Sources

  • Physical Chemistry Properties (PChProp) Data

    These datasets focus 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.

    OPTIMADE API base URL: https://pchprop-optimade.psdi.ac.uk/

  • STFC Open Data

    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.

  • Chemotion Repository

    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.

  • Catalysis Data Infrastructure (CDI) Publications

    These are 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.

  • Catalysis Data Infrastructure (CDI) Data Objects

    These are 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.

  • Biomolecular Simulations Database

    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.

  • Data to Knowledge Collections

    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.

  • Atomic Force Microscopy Database (AFMDB)

    A data collection hosted by PSDI Community Data Collections. Details are TBC.

  • SimpNMR Database

    A data collection hosted by PSDI Community Data Collections. Details are TBC.

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