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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 accurate 3D structures derived from X ray, neutron, and electron diffraction analyses. It is widely used across research and industry including pharmaceuticals, agrochemicals, and fine chemicals, to support structure prediction, materials design, and data driven discovery. Within PSDI, access to the CSD is available to authenticated users from the UK academic community. Users can search the CSD through the Find a Substance option in the PSDI Cross Data Search service or via the dedicated webCSD interface. CSD software tools are also available through PSDI's Remote Desktop Access. Use the Visit or resource landing page link to search the CSD via PSDI Cross Data Search, and see Linked Resources for links to webCSD and CSD software. Find out more using the links in the Further Information section.

The Chemical Availability Search (ChASe) data source enables users to search and compare commercially available chemicals using the PSDI Cross Data Search service. Enter product or vendor keywords, CAS number, InChI or SMILES to search pricing and supplier information for over 250,000 unique chemicals from UK suppliers. Search results include product name, supplier name, quantity, purity, prices, CAS number, and catalogue number with a link to the supplier's website. Check the supplier's website for the most up to date product information.

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.

This topic collection provides an introduction to metadata and standards, and why they are important for research data. This topic collection also provides information about how PSDI uses metadata to manage and describe our resources, including the terminology used in PSDI; an overview of the PSDI metadata profiles available, vocabulary descriptions, and guidelines for using PSDI metadata.

Propersea contains calculated predictions for a wide range of molecular and physicochemical properties for small molecules, such as melting and boiling points, density, solubility, polarizability, and more. It employs various algorithms, including RDKit, semi-empirical quantum methods, Bayesian regression trees, and transformer neural networks. Propersea also contains predicted IUPAC names generated using a machine learning model. Propersea can be searched using the PSDI Cross Data Search service using InChIs, SMILES or by drawing a molecule. Results include predicted values, confidence intervals and reliability scores for the prediction.

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.

PSDI Data Conversion is your one stop shop for file format conversion. This enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. The PSDI Command Line interface for Data Conversion application can be installed and run on your own computing infrastructure. It contains all of the same file conversion functionality of our online service but without the need to upload your data to PSDI and without any restrictions on file sizes.

PSDI Data Conversion is your one stop shop for file format conversion. This enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. The PSDI Python Library for Data Conversion is available via PyPi and can be installed and run on your own computing infrastructure, enabling you to include a data conversion in your own pipelines. It contains all of the same file conversion functionality of our online service but without the need to upload your data to PSDI and without any restrictions on file sizes.

PSDI Data Conversion is your one stop shop for file format conversion. This enables users to seamlessly convert between different file formats and view information about the quality of the proposed conversion. The PSDI Python/Flask application for Data Conversion can be installed and run on your own computing infrastructure using the Flask framework. It contains all of the same file conversion functionality of our online service, complete with a graphical user interface, but without the need to upload your data to PSDI and without any restrictions on file sizes.

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.

The PSDI Index Search provides machine-readable access through the OPTIMADE API to diverse scientific data resources harvested by the PSDI Indexing Service, enabling queries across multiple data sources through a common interface. It facilitates automated workflows, reproducible computational analyses, and large-scale data processing. The indexed resources are also available through the PSDI Cross Data Search, allowing users to search them via a graphical user interface.

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 collection of topics provides guidance about selected resources provided by PSDI and how to use them.

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.

This collection of topics provides an introduction to research data management, including a discussion of different research data types, how to identify your own research data, and creating a data inventory. Guidance is provided on the different stages of the research data lifecycle and the benefits of data management planning, and the role of the Data Management Plan (DMP) together with an example DMP for physical scientists. This section also includes topics on best practices for managing data when working with others, and where you can get additional help with managing your research data.

This collection of topics provides guidance on good practices for sharing your research data. This section introduces the FAIR principles and their importance, and provides step by step guidance on what is needed to make your research data and related outputs such as code and methods findable, accessible, interoperable, and reusable, whether or not you share them publicly. Guidance is given on choosing and writing licenses for your data, creating a data package to share or archive, and considerations for choosing a repository.

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.

AI ready datasets give physical sciences researchers data they can trust and reuse. These AI-Ready datasets are hosted as a PSDI Community Data Collection and are designed to support AI and machine learning workflows, ranging from general purpose collections that researchers can shape for their own models, to task-specific datasets that already include annotations and predefined training, validation, and test splits. Every record includes one or more datafiles accompanied by a Croissant format metadata description (https://mlcommons.org/working-groups/data/croissant/), ensuring that structure, provenance, and context are captured in a machine readable way.

The Amber plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations.