Services

The Cambridge Structural Database (CSD), maintained by the Cambridge Crystallographic Data Centre (CCDC), is the world's largest curated collection of experimentally determined crystal structures, containing more than 1.3 million 3D structures derived from X ray, neutron, and electron diffraction studies. It is widely used across research and industry to support structure prediction, materials design, and data driven discovery. Through PSDI, authenticated users from the UK academic community can access a Remote Desktop environment that provides CCDC software for searching, visualising, and analysing CSD data. The available tools include ConQuest for searching and retrieving CSD entries; Mercury for 3D structure visualisation and analysis, and Mogul for exploring preferred molecular geometries within the CSD; and the now deprecated PreQuest. Use the Visit or resource landing page link for guidance on requesting or obtaining help with access to the CSD Software (Remote Desktop Access) service. See Linked Resources for access to the CSD via the PSDI Cross Data Search service.

PSDI Community Data Collections is a collaborative, subject-focused research data repository within the Physical Sciences Data Infrastructure (PSDI). It provides openly accessible datasets, currently serving the BioSim and Data to Knowledge communities, to facilitate the publication, sharing, discovery, and reuse of valuable data. The repository adheres to FAIR principles by implementing a comprehensive metadata schema that incorporates both standard properties and custom fields tailored to scientific needs. Metadata and full datasets are freely available to all users, and plans are in place to expand PSDI Community Data Collections by including additional relevant scientific communities in the future.

The PSDI Cross Data Search service enables users to search for data across data sources provided by PSDI and other relevant data sources from the wider community using our online interface. The service provides a number of different ways to perform a search, for example searching substances by chemical formula, name, or number of elements, with the option to refine searches using a periodic table interface. Specialised searches can also be performed for molecules using molecular structures, crystalline forms, or specific symmetry or periodicity characteristics. There is also an advanced search option, enabling custom queries to be constructed for users who know which fields in the data sources they want to search. The search results provide both a summary of the data and links to the source of the data. Although the majority of data sources are completely open, authentication may be required for some data sources.

The PSDI Data Conversion Service is your one stop shop for file format conversion. This online service enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. Users can explore possible conversions, identify compatible formats for their data, and access details about the available converters that have been tested and ranked using comprehensive quality measures. While many conversions can be handled directly through the service, users will be guided to external tools for conversions not supported within the platform.

The majority of laboratories and research groups have stacks of paper notebooks filled with valuable data that is difficult and time-consuming to access and use. Data Revival is an AI-driven service that can seamlessly convert your handwritten lab book pages into machine-readable data, unlocking the potential of your chemistry data. Operating with a high degree of accuracy, Data Revival creates relational links across your chemical data and enables users to run semantic searches across potentially millions of data points, including complex chemical structures. PSDI offers users the chance to experience Data Revival's capabilities firsthand.

This service enables users to visualise the sensitivity of a given chemical transformation to user-defined reaction conditions, using a Glorius plot.

A range of interactive, self-paced learning modules provided by PSDI.

The PSDI Knowledge Base serves as a comprehensive resource for physical scientists and research support staff, offering guidance on a variety of themes related to research data, PSDI technologies and related resources. It also provides centralized access to a variety of training and learning, including self-paced courses, tutorials, webinar recordings, and in-person sessions such as workshops and summer schools. Additionally, the Knowledge Base offers technical support resources, including FAQs to address common challenges, guidance on how to contact us, and how to raise a support request if you can't find an answer to your question.

This service enables you to produce plots that describe the reproducibility of any numerical reaction outcome. The generated scatterplot displays the mean value of the outcome and the associated confidence interval.

The Cambridge Structural Database (CSD), maintained by the Cambridge Crystallographic Data Centre (CCDC), is the world's largest curated collection of experimentally determined crystal structures, containing more than 1.3 million 3D structures derived from X ray, neutron, and electron diffraction studies. It is widely used across research and industry to support structure prediction, materials design, and data driven discovery. Through PSDI, authenticated users from the UK academic community can search the CSD using the dedicated webCSD service interface. Use the Visit or resource landing page link to search the CSD using the dedicated webCSD service. Use the Visit or resource landing page link for guidance on requesting or obtaining help with access to the webCSD service. See Linked Resources for access to the CSD via the PSDI Cross Data Search.

DETHERM, developed and maintained by DECHEMA, is one of the world's largest collections of thermophysical property data. It brings together more than 13 million datasets covering over 100,000 pure compounds and 200,000 mixtures. The database includes a wide range of experimentally measured and evaluated properties - such as phase equilibrium data, vapour pressures, thermodynamic and transport properties, surface tensions, and electrolyte behaviour - along with associated bibliographic information, descriptors, and abstracts. The resource integrates data from several established collections, including DDB (Dortmunder Datenbank), ELDAR (Electrolyte Data Collection), INFOTHERM (Thermophysical Database), COMDOR (Thermophysical Parameter Database), C-DATA (Data Collection), BDBB (Basic Database Bohlen), CAPEC-SDB (Solubility Database), and additional DECHEMA datasets. Access to DETHERM through PSDI is available to authenticated users within the UK academic community through its dedicated web portal, where searches can be refined by phase, temperature, pressure, and number of components. Note that users must be attached to an academic network to access DETHERM data.

The Inorganic Crystal Structure Database (ICSD), maintained by FIZ Karlsruhe, is the world's largest collection of fully identified inorganic crystal structures, containing more than 325,000 entries. It includes experimentally determined inorganic and organometallic structures as well as theoretically calculated inorganic structures, and also provides simulated powder diffraction data. Each record contains rich structural information, including unit cell parameters, space group, full atomic coordinates, site occupation factors, Wyckoff positions, molecular and ANX formulas, molecular weight, and mineral group. Access to ICSD through PSDI is available to authenticated users within the UK academic community. The search interface provides a set of tools designed to support efficient discovery and analysis of crystal structure data. Its capabilities include an intuitive search environment, extensive structure type classifications that can be queried using descriptive parameters, and structure standardisation features that make comparison across entries straightforward. Users can explore structures through advanced visualisation and analysis tools, generate and manipulate simulated powder diffraction patterns, and manage queries through a simple but flexible interface. Direct links to the original literature are also provided via an OpenURL server.

The data of the community portal is accessible programmatically through custom web services (API calls). Each entity can respond to call with JSON data which can be used to create custom views or feed third party applications. For example, the UK catalysis hub uses a web service that delivers filtered bibliographic lists of publications, is used to populate the publications pages on its website and to generate custom reports. We can assist in developing tailored services to meet specific community requirements.

The deployed Thematic Portal for the UK Catalysis Hub (CDI) offers summary reports on publications and research impact within this important scientific domain. It provides insights into publications, authors, institutions, top researchers, countries, and themes, while tracking changes over time to identify research trends. This use case illustrates how thematic portals can showcase research productivity, emphasize emerging trends, and simplify access to supporting data.

MagresView provides an online interface for the Collaborative Computational Project for NMR Crystallography (CCP-NC). This visualisation tool enables crystal structure and NMR tensor visualisation from .magres files. SSNMR parameters like magnetic shielding and electric field gradient can be displayed as scaled ellipsoids super-imposed on the crystal structure for visualisation.

Web front end to access the Collaborative Computational Project for NMR Crystallography (CCP-NC) MAGRES database. The database can be used to search for MAGRES files by DOI, Magnetic shielding, Electric Field Gradient Vzz, Chemical name, Form, Unit cell formula, Molecular formula, MRD reference number, External database reference and/or License. Users who have logged into the database using the ORCID ID can also deposit their own MAGRES files.

ELNFinder, a resource actively supported by PSDI, assists researchers and staff from research institutions to select the most suitable Electronic Lab Notebook (ELN) software for their needs. Users can easily filter the extensive list of ELNs by key criteria such as import/export capabilities, search functionality, delivery model, data storage, and pricing options. The filters are grouped into useful categories: General, Usability, Core Functions (used for daily work), Extended Functions (used for daily work), Compliance with Legal Requirements, and Integration into Research Data Management (RDM) and IT environments. Users can use these filters to generate a list of ELNs that match their specific requirements.

The Flow Battery Experimental Data Dashboard is an online, open-access data visualisation tool that can be used to display one or multiple datasets from multi-institution flow battery reproducibility studies. These studies bring together several of the world's leading research groups, national laboratories, and industrial partners to understand how experimental practices influence the repeatability, replicability, and reproducibility of flow battery electrochemical testing. Data visualisation tools such as this allow researchers to view their own data in context, comparing the performance of their own cells with those of the broader community. It also enables community-driven data analysis by providing a simple tool for inspecting variability across different electrochemical techniques, participating institutions and experimental repeats. The inclusion of both electrochemical data and the corresponding metadata (experimental practices, equipment choices, procedural decisions) provides insight into the sources of error across datasets, whilst also providing a broad understanding of the degree of variability across different flow battery set-ups. At present, the dashboard is populated with data and metadata gathered through the multi-institution "Phase 2" studies conducted across 2025/26, with contributions from over approximately 40 participants worldwide. The resource is openly accessible for browsing, allowing the broader community to explore repeatability, replicability and reproducibility in laboratory flow battery testing.

Galaxy is an open-source scientific workflow system designed to make research more accessible, reproducible and transparent. Galaxy manages the software tools and data associated with post-processing of large scale experimental and simulation data performed at national facilities. The Galaxy API enables users to programmatic access to the Galaxy platform enabling users to automate tasks and carry out more complex actions than are possible using the web interface. More information about how to use the Galaxy API and the available endpoints by following the link to the documentation.

Post-processing experimental and simulation data from large-scale experiments conducted at national facilities requires integrating diverse software tools from various domains into cohesive workflows. Although these workflows can be highly complex, the software tools and data associated with them can be effectively managed using the open-source, web-based Galaxy Workflow Management System. Designed for FAIR data analysis, Galaxy enables users to run code in interactive environments, share and publish results, workflows, and visualisations, and ensure reproducibility by capturing and packaging the data, metadata, and provenance models essential for replicating and understanding their analyses. Use cases are provided for muon science and catalysis experiments, with plans to expand to other large-scale experiments.

The CrystaLLM-pi web application provides an accessible, browser-based interface for generating crystalline structures using state-of-the-art generative AI. Users can quickly create candidate materials either from chemical composition alone or by combining composition with experimental X-ray diffraction (XRD) data. Designed for ease of use, the webapp enables interactive exploration of crystal structures without requiring local installation or machine learning expertise. Generated structures are returned in standard CIF format, making them ready for visualisation or downstream simulation, and supporting rapid integration into experimental and computational materials workflows.