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Transition of resources from PSDS to PSDI

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This section of the Knowledge Base is currently being worked on. Content and links in this topic may be changed over time. Whilst this work is ongoing, some of the links in this topic will not work. You can still access the PSDS resources on the PSDS website until the transition is complete. If you require assistance using PSDS resources, please contact the PSDS Support team.

In early 2026, the resources provided by the Physical Sciences Data-science Service (PSDS) will be moving to the Physical Sciences Data Infrastructure (PSDI). PSDI provides a more integrated and powerful platform for accessing trusted research data. The move simplifies access, improve functionality, and ensure long-term sustainability. The way that you access these resources may change as they become integrated into the PSDI ecosystem.

Accessing the resources formerly provided by PSDS​

The following table describes the resources that were formerly provided by PSDS and how they can be accessed through PSDI.

ResourceDescriptionHow to access in PSDI
Cambridge Structural Database (CSD)The CSD is a collection of over a million small-molecule organic and organometallic crystal structures that can be visualised and downloaded.The CSD can be searched using the PSDI Cross Data Search service or accessed through the WebCSD service. You can also access the CSD and related software via a Remote Desktop connection. You must be a UK Academic to access the CSD and related resources.
Chemical Availability Search (ChASe)ChASe enables users to search across many suppliers to source and compare chemicals for use in their projects.Anyone can access ChASe using the Find Chemical Product Availability search in the PSDI Cross Data Search service.
DETHERMDETHERM combines data from multiple sources to create one of the world's largest thermophysical databases.To access the DETHERM search interface, you must be a UK Academic.
ProperseaPropersea provides predictions for a range of molecular and physicochemical properties for small molecules, including: melting point, boiling point, density, logP, solubility, polarizability and IUPAC name.You can search Propersea using the PSDI Cross Data Search service. Note: You can only search Propersea using InChIs or SMILES.
Inorganic Crystal Structure Database (ICSD)ICSD is the world's largest database for completely identified inorganic crystal structures, provided by FIZ Karlsruhe GmbH for the scientific and the industrial community. It contains experimental inorganic and metal-organic structures, and also theoretical inorganic structures.You must be a UK Academic in order to access the ICSD search interface.

What are the benefits of PSDI?​

PSDI provides access to over 30 different databases and repositories of physical sciences data, not only those that were formerly hosted by PSDS. Many of these data sources are available in the PSDI Cross Data Search service, which enables you select multiple data sources to search at the same time. You can also visualise and download data. If you create a PSDI account, you can also save your favourite results and make comparisons between them. See Cross Data Search, to learn more about the service and how to use it.

PSDI provides a range of other resources (services, tools, and guidance) that may help you with your work. See PSDI resources, for an introduction to some of our other resources and explore all our offerings in the What We Provide pages.

What are the effects of the transition for me?​

The way that you access the resources previously hosted by PSDS may change, as detailed in the table above. To access the licensed data sources (CSD, ICSD, and DETHERM) you will need to create a PSDI user account. Existing PSDS accounts will not be automatically migrated.

See the Frequently Asked Questions section below for specific details on how to create a PSDI user account and account changes related to accessing the CSD Remote Desktop service.

Frequently Asked Questions​

Will I be able to access the same services?

The majority of services provided through PSDS will still be accessible through PSDI. The Cambridge Structural Database (CSD), Chemical Availability Search (ChASe), and Propersea data sources are integrated with the PSDI Cross Data Search service.

CrystalWorks will be retired as part of the transition to PSDI. The PSDI Cross Data Search service provides access to many data sources that are suitable alternatives for the data that was previously provided by Crystalworks.

How do I access the PSDI Cross Data Search service?

You can access the Cross Data Search service at https://data-search.psdi.ac.uk/.

Where can I find out how to use the PSDI Cross Data Search service?

See Cross Data Search on this Knowledge Base. You can also watch an introductory video about the PSDI Cross Data Search service on our youTube channel.

What other data sources does PSDI provide access to?

For a list of all the data sources you can access through PSDI, see Data sources on our What We Provide pages.

How do I create a PSDI log-in account?

You can create a PSDI log-in account using the Cross Data Search service. The instructions differ depending if you are a UK-academic or other user.

For UK academics:

  1. Click the link to go to the Cross Data Search service.
  2. At the top right corner of the screen, click the Login button.
  3. The Sign in page is displayed, from here you can log-in by clicking on the UK Institutional Sign in button and following the instructions.

For other users:

  1. Click the link to go to the Cross Data Search service.
  2. At the top right corner of the screen, click the Login button.
  3. The Sign in page is displayed, from here you can register an account by clicking on the Register button at the bottom right of the page.
  4. Complete the details on the form that is displayed, and click the Register button.
  5. You will then be able to log-in to Cross Data Search and other PSDI resources using the same email and password that you set in the previous step.
Will I still be able to access the CSD Remote Desktop service?

Yes, but you will need to make a request to reset your CSD Remote Desktop userid and password. See Cambridge Structural Database (CSD), for more information about accessing CSD Remote Desktop.

What replaces CrystalWorks?

CrystalWorks enabled you to search the CSD and ICSD databases. The PSDI Cross Data Search Service enables you to search the CSD and over 30 other data sources, many of which contain crystallographic data.

You can find out which data sources are included in the PSDI Cross Data Search using our What We Provide pages, see Data Sources for PSDI Cross Data Search and Optimade Providers.

You are also able to search ICSD through PSDI.

Is PSDI secure and compliant with licensing agreements?

Yes. PSDI follows strict security protocols and complies with all licensing agreements to protect data and user access.

Where can I learn more about PSDI?

You can read a how to Get started with PSDI on this Knowledge Base or view a quick Introduction to PSDI on our YouTube channel. You can also visit the PSDI website to read our latest news, find out about upcoming events, learn about our collaborators and the development of our infrastructure.

How can get help with PSDI?

If your query has not been answered using these guidance materials, you can contact the PSDI support team by emailing support@psdi.ac.uk or by using our contact form.

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Please note: The service desk is only manned during normal office hours, enquiries outside of those times will have longer response times.

What to do next​

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