Develop 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.

Crystal packing displaying space occupied by water molecules CSD REFCODE: MEXSEP DOI: 10.5517/cc10ck42

Crystal packing displaying space occupied by water molecules. CSD REFCODE: MEXSEP DOI: 10.5517/cc10ck42


What’s Included in CSD-Materials?

CSD-Materials provides access to a range of software and database tools enabling solid form informatics capabilities, allowing you to understand and design materials. The functionality includes sophisticated analysis and prediction of molecular geometry, intermolecular interactions and crystal packing.

CSD-Materials also provides full access to the data within the Cambridge Structural Database (CSD), and to the range of essential search, visualisation and analysis features available within CSD-Core.

CSD-Materials is also available as part of our CSD-Enterprise package which also includes access to CSD-Discovery.



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
  • Educators wanting to demonstrate the importance of structural chemistry in materials science for their students.
Full interaction map to show interaction preferences for co-crystal design CSD REFCODE: TEGFOC DOI: 10.5517/ccz0wvp

Full interaction map to show interaction preferences for co-crystal design. CSD REFCODE: TEGFOC DOI: 10.5517/ccz0wvp


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. Understand solid form stability with the solid form risk assessment tools; Hydrogen Bond Statistics, Hydrogen Bond Propensity, Aromatic Analyser and Full Interaction Maps. Communicate your results with new high impact graphics and 3D printing support, highlighting lattice void spaces and channels.

Connect with the CSD Python API

Create, or download from our portal, CSD-driven analyses and workflows. Publish them to your own menu in Mercury.