Mercury crystallography software download
Origin shifts can also be applied in each case. These new features can be helpful when comparing structures, as well as in preparing input files for quantum calculations.ĭifferent choices of space-group setting can now be explored, so a P2 1/ c structure with the b axis unique could be transformed to a P2 1/ n structure with the c axis unique, or a structure in R with hexagonal axes could be transformed to rhombohedral axes. Functions to transform molecules using the symmetry operators of the space group, as well as to apply inversion and translations, are also included. Newer features are now included which allow the editing of the symmetry of a crystal structure as well as the unit-cell settings. (2008 ▸), up to the recently released version 4.0.Ī range of structural editing features have been available for some time in Mercury (under the ‘Edit’ menu), which allow editing of bond types, editing of elements and addition of new atoms such as hydrogen atoms amongst a range of other options. This paper in particular will illustrate the evolution of Mercury over the past decade from version 2.0, described by Macrae et al. Mercury is used by a very broad community, both geographically and by subject area, and the CCDC continues to be directed by the needs of the scientific communities in how we plan the next iterations of the software. The discussions and direction provided by the CFC members over the years, which continue today, help to ensure both scientific value and clear industrial applicability in this area. These new components, 1 collectively referred to as CSD-Materials, have been significantly driven by the CCDC’s industrial Crystal Form Consortium ( ), which was first introduced in August 2008. In the past decade in particular, the capabilities of Mercury have developed significantly, with a focus towards pharmaceutical and agrochemical solid-form informatics.
#Mercury crystallography software download software
The Mercury interface also acts as a hub for wider capabilities of the software suite built around the Cambridge Structural Database (CSD) (Allen, 2002 ▸ Groom et al., 2016 ▸). Mercury is now a powerful platform delivering analysis, design and prediction functionality alongside visualization. Over this time period, and very much driven by the requests of these communities, Mercury has become much more than a visualizer. In the 18 years since the launch of Mercury 1.0, the fields of chemical crystallography (Watkin, 2010 ▸) and crystal engineering (Nangia & Desiraju, 2019 ▸) have changed dramatically, with much more sophisticated analysis of crystal structures now commonplace, alongside both knowledge-based and quantum chemical analysis of structures. Mercury has since become established as a prominent crystal structure visualizer with a free-to-access version available for any researcher and many thousands of citations of its first two versions. The program Mercury was first launched by the Cambridge Crystallographic Data Centre (CCDC) in 2001 as a focused crystal structure visualization tool.