Engineer new materials

CSD-Materials helps you explore exciting new materials through analysing intra-and intermolecular interactions within the lattice, helping you to understand your material’s behaviours and refine its properties.

If you would like to become a user of CSD-Materials, simply follow this link.

Who can benefit from using CSD-Materials?

  • Solid form scientists looking to optimise the solid form properties of a potential new product

  • Crystallisation scientists who want to engineer new compositions

  • Crystallographers who need to determine a structure from powder diffraction data

  • Educators wanting to demonstrate the importance of structural chemistry in materials science for their students

CSD-Materials Applications

  • Explore with Mercury
    • Discover preferred intra- and intermolecular interactions and engineer changes to satisfy these requirements using Full Interaction Maps
    • Interpret crystal packing and compare with CSD data using powerful packing feature, similarity and motif searches, and hydrogen bond propensity analysis
    • Understand the effects of hydration on your solid forms with the Hydrate Analyser
    • Explore and analyse even the most complex solvates with the Solvate Analyser
    • Explore the structures of potential co-crystals using the new molecular complementarity tool
    • Explore solid-state molecular geometry using the CSD-driven Conformer Generator – unique because all results are validated by all the latest experimental data from the CSD
    • Communicate your results with new high impact graphics and 3D printing support, highlighting lattice void spaces and channels
  • Determine structures with DASH
    • Solve your powder crystal structure using CSD data
  • Connect with the CSD Python API (Application Programming Interface)
    • Create, or download from our portal, CSD-driven analyses and workflows. Publish them to your own menu in Mercury

What’s new for CSD-Materials in 2019?

  • In our latest release (September 2019) we announced new functionality that provides users with automated access to CCDC’s powerful interaction mapping tools for solid form development. This opens up the possibility of both automated analysis of structures using experimental interaction maps, as well as integration of these maps with other tools or workflows.
  • Earlier this year we introduced a new component that allows effortless study of a structure of even the most complex solvate systems. The Solvate Analyser enables easy identification of any number of unique solvents, co-formers or counter-ions and provides the ability to quickly visualise their packing as well as any relevant hydrogen bonds involving the identified components.
  • Three additional CSD-Materials components have been added to the CSD Python API, enabling;
    • Handling and simulation of crystal morphologies
    • Calculation of H-bond propensity predictions
    • Calculation of H-bond coordination predictions

Brochure

Brochure

Datasheet

Datasheet

What's New

What's New

Components

Components

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