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CCDC > Blog > Find CSP Landscapes Quicker

Find CSP Landscapes Quicker

Back To Discover

Written by

Michael Francis

Posted on

July 6, 2023

New Landscape Search Functionality Available Through On-Site WebCSD

CSD-Theory, the software suite that allows structural chemists to search, display and analyse crystal structure landscapes, giving new insights and advancing solid form design, continues to be developed with the release of new Landscape Search functionality available through On-Site WebCSD.

Users can now search for structures within Crystal Structure Prediction (CSP) landscapes, as well as searching for landscapes themselves.

Landscape search tab, for searching theoretical CSP structures

The results can be navigated by CSP landscape or by theoretical structure, allowing users to access details about the structures and the computations behind them.

CSP landscape search results, which are grouped by landscape. There is also the datasheet for the first structure in the landscape, including landscape details, a 3D visualization of the structure, and a Chemical diagram. — CSP search results can be grouped by Landscape or by theoretical structure.

Use the heatmap to identify the theoretical structures in your landscape that are similar, or those that are unique, to help with rapid clustering.

A Structural Similarity Heatmap, colour coded based on Number of molecules in common, which was calculated with the Crystal Packing Similarity component. There are some clusters of high similarity, and some with no molecules in common. — A Structural Similarity Heatmap, calculated with the Crystal Packing Similarity component.

Users can interact with the landscape alongside the experimental structure.

A CSP Landscape with Relative (lattice) energy (kJ mol^-1) on the Y-Axis and Crystal density (g cm^-3) on the X-axis. Crystal structures in the chart are colour-coded by BFDH habit, including Block, Needle, Plate and Lath. The Experimental structure and the selected structure are both highlighted in chart. There are selection boxes to change the values of the X-Axis, Y-Axis, Z-Axis, or to toggle from 2D to 3D. — A CSP Landscape

Next Steps

Find out more about CSD-Theory.

Find out more about the Cambridge Structural Database and On-Site WebCSD.

Find out more about the CSP Blind Tests.

Request a demo.

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