CSD Theory WebDisplay, search and manage your crystal structure prediction (CSP) results in a simple web-based interface.

What's more, you can also store and search both proprietary and public experimental data in the same way.

This allows rapid linking of theoretical and experimental results, to get the complete picture and advance your solid form design.


See your experimental and predicted data all in one place. 

See your experimental and predicted results side by side, to get the complete picture of your system of interest.

Develop new insights in computer-aided materials design - whether you're an expert or a newcomer.

View and understand your CSP results in a web-based interface

See and understand CSP results quickly and easily, no matter your technical background.

Share results with your team through a simple URL, allowing broader awareness and discussion to progress your project faster.



  • If I access our proprietary structures via the web, are they public or accessible to others?
    • No. The CSD-Theory Web platform is hosted by a private server behind your company's firewall. No-one outside your organisation can access the data.
    • Anybody within your organisation can access CSD-Theory web, to aid data sharing and internal discussions.
    • In the next update we will allow you to control access on a per-database basis, so you can restrict access internally if required.

  • Are you thinking about integration with other CSP platforms (e.g. XtalVision from XtalPi)?
    • We had conversations with major CSP vendors (e.g. Avant-garde Materials Simulation AMS, XtalPi) about how we could better serve common customers. 

    • With CSD-Theory web you can:

      • Store, search, view and link your experimental and theoretical structures in one place.
      • Change provider while keeping the visualisation platform (our system is provider-agnostic).

  • Will my data be compatible?
    • Yes - we can help to convert most common CSP data types using the CSD-Theory API, without seeing your proprietary data.
    • Data from the most commonly used CSP providers is compatible, including XtalPi and Avant-Garde Materials Simulation AMS.

  • How does CSD-Theory Web measure up to FAIR data principles?
    • We aim to incorporate FAIR principles into all our products. CSD-Theory Web specifically offers a very Accessible way to search, store and visualise CSP data, and is Interoperable in that it can be used to store results from any CSP provider.

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