Bringing clarity to your crystal structure prediction (CSP) landscapes, CSD-Theory allows structural chemists to search, display and analyse crystal structure landscapes, to spark new insights and advance solid form design.
Manage your experimental and predicted data all in one place
View 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
Retrieve 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.