Mercury - Crystal Structure Visualisation, Exploration and Analysis Made Easy

Mercury offers a comprehensive range of tools for 3D structure visualization, the exploration of crystal packing and the statistical analysis of CSD search data.

Mercury provides an extensive array of options to aid the investigation and analysis of crystal structures. Generate packing diagrams, define and visualise Miller planes, and take a slices through a crystal in any direction. Build and explore networks of intermolecular contacts to gain an understanding of the strengths and weaknesses of structures and identify the key interactions that drive crystal packing. Mercury also enables you to:

  • Display space-group symmetry elements 
  • Calculate and display voids (free space in crystal structures) based either on contact surface or solvent accessible surface.
  • Perform molecule-based gas phase calculations via an interface to MOPAC
  • Calculate intermolecular potentials and display e.g. the strongest user-defined interactions in the crystal structure


ADAQUS Diagram

O-H...Br short contacts in 5-Bromo-2-(hydroxymethyl)pyridine (ADAQUS)

Mercury Histogram

Histogram of hydrogen bonds to halide ions observed in the CSD. Selected data (red) are those where the halogen is bromine.

Sophisticated data analysis tools within Mercury provide statistical, charting and plotting options alongside three-dimensional structural visualization and analysis. This integration enables powerful visualisation and analysis of ConQuest substructure searches where geometric parameters (e.g. bond lengths, angles, torsions etc) have been defined in the query. In addition to statistical tools a range of advanced features focused specifically towards structural data are provided, these include principal component analysis, cone-angle correction in hydrogen-bond analyses and the ability to deal with topological symmetry within molecular search fragments.

With a vast number of options for customizing display settings Mercury is widely used for the generation of publication-quality images. Stunning 3D images created using Mercury can be exported in a variety of common formats. In addition, it is possible to render high quality ray-traced images using POV-Ray.