CSD Theory Python APIGenerate, access, and search databases from your CSP data.

Generate CSD format databases of your computationally predicted structures, to view, search and share on CSD-Theory Web. Access your predicted data via the CSD Python API for custom search and analysis.

Access experimental and predicted results in one place


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.

Store your crystal structure prediction results in a standardised way

See results clearly, with standard data formats you can easily compare, contrast and discuss over time, or across systems.

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

Access results, including predictions and methods metadata

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



  • Is the web component of the database secure?
    • Yes, the URL will be to a private server within your organisation and behind your firewall.

  • 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 migration of your CSP results.
    • We can do all this without any access to your proprietary data or IT framework.

  • Can I control the parameter settings during database creation?
    • Not at this stage, but we are planning to incorporate this functionality soon.

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