Free Compilers and Software Toolkits
Information on various freely available compilers and GUI toolkits and runthroughs on
installing the software. This includes Ming32 C/C++ Fortran for Windows 32, Cygwin 32 C/C++ for
Windows 32, GNU GCC/G++ for UNIX
CAOS Single Crystal Refinement Suite
The CAOS single crystal refinement suite for Windows and UNIX is based around a
script command system. At present CAOS is being closely linked with the Sir97 direct
methods software but the examples given show CAOS running stand-alone.
Includes Manual Powder Indexing and Peak Profiling - by Brian Toby (Windows and UNIX)
CRUNCH Direct Methods single crystal structure solution software
CRUNCH by R. de Gelder and R.A.G. de Graaff
is a direct methods structure solution program optimised for
equal atom structures, though now with improved handling of heavy
atom structures. CRUNCH has a reputation for handling difficult
structures that can fail to solve with other software. CRUNCH
is the program that solved the C28H37O6N problem posted by John
Huffman on the sci.techniques.xtallography newsgroup in April 1994
(under the topic of Subject: Want to solve a structure?).
It only runs on UNIX (including LINUX) but is very easy to install
and get running.
CRYSFIRE Powder Indexing System
The sequel to Crys2run, Powder Indexing System for DOS/Windows by Robin Shirley.
Can convert XFIT and WinFIT peak profiling files and presently links to 8 different
indexing programs: ITO, DICVOL, TREOR, TAUP, KOHL, FJZN, LZON and LOSH.
CRYSTALS 2000 for Windows Single Crystal Suite
GUI WinCRYSTALS 2000 Single Crystal Refinement suite for both simple and complicated
structure refinement. Includes a guided refinement option that takes the user through the
common refinement options. D.J. Watkin, C.K. Prout, J.R. Carruthers, P.W. Betteridge, R.I. Cooper.
(Chemical Crystallography Laboratory, Oxford University)
Patterson methods and difference direct methods structure solution software.
Is the program of first choice for solving on heavy atom problems.
ESPOIR GPL'd Monte Carlo Powder Diffraction Structure Solution Software by Armel Le Bail.
Binaries for Windows and Linux. GPL'd source code.
EXPO Software from the Sirware Group.
Automated, menu driven Crystal structure solution from Powder Diffraction Data for Win95/NT, VMS and UNIX
Fullprof Rietveld and Winplotr
Rietveld and Graphics/utilities including peakfind, peak profiling,
WinDicvol, WinTreor, Supercell indexing and more
GSAS General Structure Analysis System
Bob von Dreele and Allen Larson's GSAS and GSAS resources, hints and tutorials
GUI Rietveld for Windows95/NT by Brett Hunter
LMGP suite for Windows by Jean Laugier and Bernard Bochu
Crystallography and Powder Diffraction Software. OrientExpress LAUE crystal orientation software,
Chekcell graphical powder indexing help tool, Equiv Spacegroup software,
indx spacegroup softawre, celref graphical unit cell refinement software,
poudrix powder pattern calculation software, Dispano Anomalous Scattering factor display software,
Wulff Map generating software.
MarchingCubes for Windows
GUI based 3D Fourier Contour Map Viewer by Michal Husak
MAUD for Java Rietveld
GUI Rietveld written in Java that runs on UNIX, Mac and Windows by Luca Lutterotti
Oscail X - Windows Software for Crystallography and Molecular Modelling
Single Crystal Suite for Windows by Patric McArdle based around Shelx. Includes spacegroup
assignment, molecular graphics and photo realistic rendering of structures and movies. Ortex of old.
PLATON/PLUTON/System S for UNIX and Windows
Platon is a Crystallographic (Shelx compatible) toolkit
for UNIX and Windows by Ton Spek.
Must have utilities in Platon include ADDSYM to find missing symmetry. Generating CSD QUEST
queries to check if structure has already been published (and checking for related structures).
Plus much more.
The UNIX version includes
System S, a wrapper around various structure solution programs (Shelx, Sir, Dirdif, Crunch)
and Shelx refinement software; creating a powerful general use Crystallographic solution and refinement system.
Powder v 2.00 for Windows
Powder Diffraction Pattern Analysis, Indexing,
Unit Cell Refinement and Data Interconversion (Nita Dragoe) for Windows
Powder Cell for Windows
Structure Visualisation/Manipulation/Phase Transformation and Powder Pattern Calculation by
Werner Kraus and Gert Nolze
PowderX for Windows
Powder Diffractogram analysis - background stripping, peak find,
indexing using Treor - by Cheng Dong
From the Sirware Group, automated, menu driven Single Crystal structure
solution for Win95/NT, VMS and UNIX as well as structure refinement (incorporating the CAOS software).
SnB (Shake'n'Bake) v2.1 for UNIX
SnB (Shake'n'Bake) is a dual-space direct-methods program with a similar reputation to Crunch for solving difficult structural
problems and is freely available for academic use - by C.M. Weeks, R. Miller, et. al. Included is the
installation details for getting SnB working on Linux.
Robust peak profiling (by Coelho and Cheary) for Win95/98 (and sort of runs on NT).
Very high stability software due to use of Marqardt algorithm. No limit on number of peaks that
can be profiled at one time and can visualise 150 files at once. (though default interface is based
around only 32 files being open at once)
XND Rietveld (under Construction)
Rietveld program by Jean-Francois Berar. Functionality
includes: real-time(changing temperature) refinement, incommensurate
struture refinement, anharmonic refinement and ability to model parasitic
lines such as CukBeta, Tungsten.
WinGX Single Crystal Suite
WinGX single crystal suite by Loius Farrugia links to a wide variety of
crystallographic utilities. SXGRAPH, Spacegroup assignment, structure solution with links to Shelxs, Dirdif,
Sir, Patsee. Refinement using Shelxl. Powderful contour Mapping facilities. Molecular
graphics with Cameron, Ortep-3, GUI WinSTRUPLO, Platon for Windows, Rasmol. Photorealistic
rendering of structures via Rastep/Render and Povray. Large variety of structure checking and
validation options, CIF checking, etc.
Useful for both single crystal and powder diffraction.