Mercury offers a comprehensive range of tools for structure visualisation, the exploration of crystal packing and statistical analysis of ConQuest geometric searches.

A base version of Mercury is available as a free download. If you hold a current CSDS licence further features can be accessed by registering Mercury. Mercury features that are available only to CSDS licencees are identified by a small CCDC logo, for example .

Basic Mercury features include:

• a full range of structure display styles, including displacement ellipsoids (N.B. displacement ellipsoids will be displayed for CIFs or SHELX res files which contain Uequiv or Uij values only)
• the ability to measure and display distances, angles and torsion angles involving atoms, centroids and planes
• a number of output options for saving displays
• functionality for creating and displaying centroids, least-squares mean planes and Miller planes
• location and display of intermolecular and/or intramolecular hydrogen bonds, short nonbonded contacts, and user-specified types of contacts
• the ability to build and visualise a network of intermolecular contacts
• the ability to calculate, display and save the powder diffraction pattern for the structure on view
• the ability to display unit cell axes, the contents of any number of unit cells in any direction, or a slice through a crystal in any direction

Licenced Mercury features include:

• options for displaying multiple structures simultaneously and performing least-squares overlay of pairs of structures
• the ability to manually edit structures, or to automatically assign bond-types, standardise bond-types to CSD conventions and to add missing hydrogen atoms
• the ability to calculate graph sets
• the ability to view structures in stereo assuming the correct hardware is available (not Mac OS X)
• an interface to MOPAC (2007 and newer) which allows users to perform a limited number of molecule-based gas phase calculations
• Calculation of inter-molecular potentials using Gavezotti's UNI atom pair potentials
• Gasteiger charge calculation
• display of space-group symmetry elements
• calculation and display of voids (free space in crystal structures) based either on contact surface or solvent accessible surface
• links to libraries of of intra and inter-molecular geometry (Mogul and IsoStar)
• statistical analysis tools that can be used to:
  • analyse the results of ConQuest substructure searches where geometric parameters (e.g. bond lengths, angles, torsions etc) have been defined in the query.
  • explore data interactively using a spreadsheet linked to Mercury's 3D view
  • plot data e.g. as histograms and scatter plots
  • calculate descriptive statistics, correlation matrices and hypothesis (significance) tests
• a CSD Solid Form module which features:
  • a knowledge-based informatics toolset for improving effectiveness, quality and risk assessment in the development of solid formulations of drugs, agrochemicals and molecular materials.

A more comprehensive list of licenced features are provided in the Mercury documentation. In addition, details of new features available in the latest release of Mercury can be found in Appendix D: What's New.