Mercury: visualization and analysis of crystal structures

@article{Macrae2006MercuryVA,
  title={Mercury: visualization and analysis of crystal structures},
  author={Clare F. Macrae and PaulR. Edgington and Patrick McCabe and Elna Pidcock and Gregory P. Shields and Robin Taylor and Matthew Towler and Jacco Van de Streek},
  journal={Journal of Applied Crystallography},
  year={2006},
  volume={39},
  pages={453-457}
}
Since its original release, the popular crystal structure visualization program Mercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown… 

Figures from this paper

Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures

The program Mercury, developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called

DASH: a program for crystal structure determination from powder diffraction data

DASH is a user-friendly graphical-user-interface-driven computer program for solving crystal structures from X-ray powder diffraction data, optimized for molecular structures. Algorithms for multiple

Rapid Creation of Three-Dimensional, Tactile Models from Crystallographic Data

A method for the conversion of CIF file data using existing free software that allows for the rapid creation of inexpensive molecular models suitable for printing on three-dimensional printers is presented.

X-Seed 4: updates to a program for small-molecule supramolecular crystallography

  • L. Barbour
  • Chemistry
    Journal of Applied Crystallography
  • 2020
The current version (i.e. Version 4) of X-Seed has a new interface designed to be more interactive and user friendly, and the software can be downloaded and used free of charge.

3D printed models of small and large molecules, structures and morphologies of crystals, as well as their anisotropic physical properties

Three‐dimensional (3D) physical models of atomic structures of crystals, their anisotropic properties and morphologies as well as models of small and large molecules were printed with support from 3D

iRASPA: GPU-accelerated visualization software for materials scientists

A new macOS software package, iRASPA, for visualisation and editing of materials is presented. iRASPA is a document-based app that manages multiple documents with each document containing a unique

Synthonic Engineering Modelling Tools for Product and Process Design

A new software implementation built into the Cambridge Crystallographic Data Centre’s (CCDC) Mercury suite is described. VisualHabit is a tool that calculates intermolecular interaction energies for

Avoiding problems with hydrogen misplacement in reporting crystal structures.

  • I. BernalS. Watkins
  • Chemistry
    Acta crystallographica. Section C, Crystal structure communications
  • 2013
The relevant issues of hydrogen-bonding problems are illustrated with three published examples in the hope of slowing the proliferation of these problems and improving the accuracy of crystallographic models while also providing improved search keys for information retrieval.

Jmol – a paradigm shift in crystallographic visualization

The latest versions of the Jmol molecular visualization applet offer capabilities that hold potential for revolutionizing the way students learn about symmetry, uncertainty and the overall enterprise of molecular structure determination.
...

References

SHOWING 1-6 OF 6 REFERENCES

Retrieval of Crystallographically-Derived Molecular Geometry Information

Validation experiments indicate that, with rare exceptions, search results afford precise and unbiased estimates of molecular geometrical preferences.

On the handling of atomic anisotropic displacement parameters

A number of conventions for the parameterization of atomic anisotropic displacements are used in the literature and in crystallographic programs. Here we summarize the commonly used conventions, with

Nanoscale Structure and Assembly at Solid-Fluid Interfaces

The crystal and molecular structure of benzamide

Qt . Version 3 . 3 . 3 . Trolltech AS , Oslo , Norway

  • 2005