Mercury Menu for CSD-Materials

The Mercury Menu for CSD-Materials provides tools to aid the understanding and design of crystalline materials.

It utilises the unique information contained in the Cambridge Structural Database (CSD) as a knowledge base for identifying, analysing and understanding solid state molecular structure and crystal packing arrangements.

 In particular this allows you to access to the following advanced functionality:

• Identify interaction motifs that occur between particular functional groups and determine their relative abundance.
• Search for structures that contain similar packing arrangements to those selected in a currently loaded crystal structure.
• Calculate and display crystal morphologies based on the Bravais, Friedel, Donnay and Harker (BFDH) method.
• Carry out gas phase molecular structure and property calculations using an interface to MOPAC.
• Carry out intermolecular energy calculations using the UNI force-field potentials.
• Determine hydrogen bond propensities to assess the potential risk of polymorphism.
• Map interaction preferences around complete molecules in a crystal structure.
• Carry out multi-component screening based on assessment of molecular complementarity(New).
• Easily analyse and understand the complexities of hydrated crystal lattices (New).
• Generate conformers based on geometrical statistics from the CSD (New.)