CSD-Theory brings clarity to your crystal structure prediction landscapes.

Search, display and analyse your landscapes to spark new insights and advance your solid form design.


Manage 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 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.

Store your crystal structure prediction results in a standardised way

See results clearly, with standard data formats you can easily compare, contrast and discuss.

Be ready with data in suitable formats for use in modelling and AI.

Access results, including predictions and methods metadata, via CSD Python API

Integrate data and support digital-first principles with programmatic access to your CSP data.



CSD-Theory Web

CSD-Theory Web

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

CSD-Theory API

CSD-Theory Python API

Generate, access, and search databases from your CSP data programmatically.



  • 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.

  • 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.

  • Does the CCDC need access to our in-house data to set up CSD-Theory?
    • No. We can help you create the write input formats to create your in-house CSP database using dummy systems and templates.
    • We are also happy to send you scripts to facilitate the migration of your CSP results.
    • We can do all this without any access to your proprietary data or IT framework.

  • How can I access CSD-Theory?
    • As a new suite for a specialist area, CSD-Theory is not included in the CSD-Enterprise licence.
    • Currently, CSD-Theory is only available to members of the Crystal Structure Prediction Consortium.
    • Please contact us if you would like to access these tools.

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