Useful links

A comprehensive searchable crystallography software database is found on the website of the International Union of Crystallography at

Listed below are some links to the free software which every user of the RC can install on his/her computer to analyze diffraction results. Additionally, we can provide a limited support (consultation) on the use of the software.

Databases and reference materials

COD, the Crystallography Open Database - open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. It includes powder diffraction patterns calculated from the structures.

American Mineralogist Crystal Structure Database provides online access to crystal structures of minerals stored as *.cif files (crystallographic information file) which can be searched by mineral name, composition, authors, lattice constants, diffraction data.

Mincryst – database on crystallography and crystal chemistry of minerals and related compounds developed at the Institute of Experimental Mineralogy RAN.

Space Group Explorer

The Periodic Table of the elements

Software for phase analysis and microstructure (size’n’strain) analysis

PowDLL  - a converter of powder diffraction data file formats. Interconverts many (but not all) important formats.

ССР14 – a collection of programs for indexing powder diffraction patterns.

UnitCell – software for calculating unit cell constants from indexed powder data.

Powder Cell  - a full-profile refinement (Rietveld) software for structure refinement, semi-quantitative analysis of mixtures, size and strain analysis.

Maud – a full-featured Rietveld software with a number of interesting additional options, like texture analysis and many others.

WinFit  implements Warren-Averbach method of size’n’strain analysis.

Fityk – a general purpose nonlinear fitting software which can be used in XRD and spectroscopy studies.

Software for structure determination

SHELX - a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. They are compatible with all modern versions of Linux, Windows and MacOSX, and are free for academic use. For several decades they are among the most popular programs for structure solution.

Sir (Semi-Invariants Representation) widely used for the solution by direct methods and the refinement via least-squares Fourier procedures of small single-crystal structures using either X-ray or electron diffraction data.

WinGX  is a MS-Windows system of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. It provides a consistent and user-friendly GUI for some of the best publically available crystallographic programs. It is now fully compatible with the SHELX-2013 programs and has interfaces to the SirWare programs (SIR-97, SIR-2004, SIR-2008, SIR-2011) amongst others.

Olex2 is an easy-to-use program for small-molecule structure solution and refine­ment. It also in­cludes many useful tools for structure analysis, archiving and report genera­tion. All aspects of the structure deter­mination and publi­cation process are presen­ted in a single, workflow-driven package.

Platon is a Shelx Compatible structure Viewing and Analysis toolkit software package by Ton Spek that has a wide variety of functionality: structure drawing, checking, validation, etc.

Mercury offers a comprehensive range of tools for 3D structure visualization and the exploration of crystal packing. With a vast number of options for customizing display settings Mercury is widely used for the generation of publication-quality images.