CSD-Theory API
Generate, 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.
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.
FAQs
Yes, the URL will be to a private server within your organisation and behind your firewall.
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.
Not at this stage, but we are planning to incorporate this functionality soon.