Crystallography Databases & Software

Databases

Structure Visualization Software

Mercury

Mercury is available from the Cambridge Crystallographic Data Centre (CCDC) as part of the CCDC Suite (a free version is also available). Mercury is very user-friendly and can create high-quality figures for publication.

PLATON

PLATON is a multi-purpose crystallographic program which contains molecular graphics tools such as PLUTON and ORTEP.

ORTEP-3

ORTEP-3 is a Windows version of the Oak Ridge Thermal Ellipsoid Plot (ORTEP) program with a graphical user interface.

Olex2

Besides structure refinement, Olex2 is also great for manipulating crystal structures and creating images, animantions, and other figures.

Other

Other programs include VESTA, CrystalMaker, Diamond, and Avogadro which are very useful in various workflows incorporating computational chemistry, molecular modeling, and other fields.

Structure Solution & Refinement Software

SHELX

A popular set of programs for both small molecule and macromolecular crystal structure refinement. SHELX includes the solution programs SHELXT, SHELXS, and SHELXD in addition to SHEXL for least squares refinement. These programs can be obtained from the SHELX website upon registration. SHELX programs are stand-alone executables but can also be used from structure refinement GUIs such as ShelXle, Olex2, WinGX, shelxtl, and others.

ShelXle

ShelXle offers an easy to use graphical interface that is fully compliant with SHELX syntax. The editor allows precise control of SHELX commands and procedures and the interactive graphical display provides visualization of packing, disorder, electron density and difference maps.

Olex2

Olex2 is easy to use with many features that make it approachable by new crystallographers. Olex2 contains its own solution and refinement methods and is also easily configured to use the SHELX suite or other programs like Superflip.

Superflip

Superflip is a solution program utilizing the charge-flipping algorithm which is an alternative to direct and dual-space methods for structure solution.

Miscellaneous Software

FinalCif

FinalCif is a CIF editor which collects information from a work folder to streamline CIF finalization and validation. The program also integrates CheckCIF procedures and makes nice tables and figures. Other useful programs by Daniel Kratzert can be found here, such as DSR and FragmentDB.

CCDC Software

The CCDC suite contains programs such as:

ConQuest - An advanced search program for the Cambridge Structural Database (CSD).

EnCIFer - An editor for preparing CIF files for publication.

Hermes - A visualization program for macromolecular structures.