CSD Theory WebDisplay, search, and analyse your crystal structure prediction (CSP) results in a simple web-based interface alongside public and proprietary experimental results.

Automatically link theoretical and experimental results, and plot 2D or 3D graphs in-browser in a click, to get the complete picture and advance your solid form design.


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


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.

Automatic matching highlights matching predicted and experimental structures.

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.

Easily analyse your CSP data

Plot your CSP landscape on 2D or 3D graphs instantly, right in your web browser, then zoom and pan to examine sections of the graph.

Generate reports automatically

In 1 click, create a .doc report on your CSP landscape. It includes an executive summary, detail on each property, and extensive appendix notes to provide context—ideal to share with your wider project team.



  • 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 future updates, 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.

  • Can this software chart and analyse my crystal structure prediction data?
    • With CSD-Theory Web you can generate 2D or 3D graphs of your CSP landscape, direct in your web browser. You're also able to zoom and pan to examine sections of the graph. Select which properties to plot from a wide range of options including space group, BFDH habit, hydrogen-bonding, Z', packing coefficient, void volume, void percentage, and molecular shape descriptor.

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