CSD-Theory API
Generate, Access, and Search Databases from Your Crystal Structure Prediction 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.
Features
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.
Included in
Fields
Use Cases
CSD-Theory 2-minute demo
See how CSD-Theory allows you to search, display, and analyse your crystal structure prediction landscapes in this 2-minute demonstration.
Want to learn more? Ask us a question or request a personal demo here.
Learn more
See our complete and up-to-date technical FAQs in the knowledgebase at the link above.