Manage CSP Landscapes

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 your solid form design.

 

Features

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.

FAQs

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.

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.

You can now control access on a per-database basis, so you can restrict access internally if required.

No. We can help you create the right 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.

As a new suite for a specialist area, CSD-Theory is not included in the CSD-Enterprise licence.

Please contact us if you would like to access these tools.