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.)