CSD Landscape Generator
Generate a solid form landscape of any single or multi-component system. Quickly, easily, empirically.
Input any 2D or 3D system then quickly generate and visualize possible solid forms, including alternative polymorphs and stoichiometries.
Results are based on the empirical data in the Cambridge Structural Database (CSD) or your proprietary database, so you can quickly see how different forms were generated. And it’s simple to use – just a few clicks to generate your solid form landscape, then visualize the results in the well-known Mercury interface or access in the CSD Python API.
Previously only available through CSD-Theory, CSD Landscape Generator is now available as a stand-alone product.
What Does CSD Landscape Generator Tell Me?
What a landscape provides is lots of possible packings of molecules based on other observed crystal structures. The landscape will contain plausible crystal structures, which can bear relation to experimentally observed structure; in particular if there are close analogues of experimental structures in the CSD, then you may well observe structures quite similar to experimental structures in the landscape. The landscape as a whole then can inspire ideas about interactions you may expect to see in as yet unknown structure.
Benefits
Understand the packing preferences of your system from an early stage.
Identify risks such as solvate formation or polymorphism, and opportunities such as co-crystallization, from the earliest possible stage. Explore how changes to the components or system impact the solid form, without the need to do so experimentally.
Predict properties earlier
Understand stability and other solid form properties sooner than ever - before a system is even synthesized.
No expertise required
Generate the landscape in just a few clicks, then explore each structure in the well-established Mercury interface. Results are generated based on empirical data from the CSD, and no knowledge of predictive techniques is needed.
Explore any system
Pharmaceuticals, semiconductors, and functional materials - generate a solid form landscape for any molecule type.
From empirical data
The generated structures are based on the experimentally confirmed structures in the Cambridge Structural Database (CSD). You can also generate based on your own in-house database. Using fingerprints and matching shapes the system evaluates molecular similarity to these known structures.
Programmatic access
Incorporate the CSD Landscape Generator into workflows using the CSD Python API.
Mercury interface
Generate and visualize your solid form landscape in the established and well-known interface, Mercury. Take advantage of the extensive functionality to customize your view and analyse results further.
Included in
Fields
Use Cases
Learn more
See our complete and up-to-date technical FAQs in our knowledgebase at the link above.
FAQs
No – the CSD Landscape Generator works in a few clicks within Mercury. It is also accessible in the CSD Python API for incorporating into workflows.
Yes – the output includes standardized CSP meta-data, for direct use in other CSD-Theory applications.
Using fingerprints the CSD Landscape Generator evaluates molecular similarity to the CSD or your in-house database and places your molecule into their existing crystal structure.
The score correlates linearly with sublimation enthalpy from known structures in the CSD or your in-house database.
The CSD Landscape Generator generates putative crystal structures based on empirical data, to illustrate possible polymorphs and stoichiometries in multi-component systems. This is intended to guide and complement experimental work not replace it.
Compared to CSP, this is a preliminary analysis of the landscape – higher accuracy on energies can be obtained with full CSP.
You can enter a 2D sketch, or a 1D representation like SMILES or SMARTS. This is converted to a 3D molecule using CSD-Discovery or CSD-Materials functionality, and then the 3D crystal structure is generated by the CSD landscape generator.