Commission on Crystallographic Computing

Crystallography source code museum

This collection contains source code for crystallographic programs that are either no longer actively maintained or have a version archived at a significant point in its historical development. Note that many of them (especially ones with graphic output) will not work without considerable modification to fit the requirements of modern compilers and libraries.

The museum was first created by Armel Le Bail in 1999, where it was subsequently found a useful resource by a number of software developers wishing to peruse old code and ideas.  It was transferred to the IUCr Computing Commission website in January 2010.

Crystallographic source code of any type, style and age (as a zip file) can be submitted for inclusion into the museum by contacting the Chair of the Computing Commission.

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Name of package Date Version Authors Affiliation Literature reference

1960s

FORTRAN IV

TRACER 1965 Stephen L. Lawton and Robert A. Jacobson Ames Laboratory, Iowa State University of Science and Technology
  Program to locate the reduced cell in a lattice, to calculate its parameters and to derive the matrix for the transformation of the original cell to the reduced cell.

Fortran

CRYLS Apr 1968 R. Shiono Departments of Crystallography and Medicinal Chemistry, U. Pittsburgh, Pittsburgh, Pennsylvania
  Structure factor least-squares refinement program
DATAP 1968 P. Coppens, modified by W.C. Hamilton Dept. of Chem. Brookhaven National Laboratory, Upton, New York
  Data processor for integrated intensities (neutron and X-ray)
LSQPL 1968 13 Nov 1968 D. J. Hunt York, UK
  Calculates the least-squares plane or line through a set of specified atoms and the angles
ORFLS 1969 Oct 1969 W. R. Busing, K. O. Martin & H. A. Levy; adapted by Shiono, adapted by R. Snyder Oak Ridge National Laboratory
  Oak Ridge Fortran crystallographic least-squares refinement
PATMAP 1967 R. L. Snyder
  A general program for calculating and plotting a two-dimensional Patterson map projected along one of the three principal crystallographic axes.
Weight 1969 3/1969 Bob Snyder
  General program for determining an idealized weighting scheme for least squares based on the premise that (Fo-Fc)/σ should equal 1.0 for all ranges of Fo or sin θ/λ (stol)

Other

rietveld 1969 RCN-104 April 1969 Hugo Rietveld Reactor Centrum Nederland Rietveld, H. M. (1967). Acta Cryst. 22, 151-152.
  Original Hugo Rietveld Algol code

1970s

FORTRAN IV

REDUCE / TRACER II 1970 Oct 1970 S. L. Lawton Mobil Research and Development Corp
  Lattice transformation - cell reduction program

Fortran

AGNOST / MULREF 1974 Jan 1974 Philip Coppens, Leslie Leiserowitz and Dubby Rabinovich, modified by W. C. Hamilton, modified by J. A. Ibers
  Checking for multiple reflections / multiple diffraction
Camel Jun 1976 Howard Flack University of Geneva Flack, H. D. (1977). Acta Cryst. A33, 890-898.
  Automatic absorption correction using intensity measurements from azimuthal scans
CAMEL 1975 Howard Flack University of Geneva Flack, H. D. (1972). Acta Cryst. A30, 569-573.
  Automatic absorption correction using intensity measurements from azimuthal scans
Celref 1978 20/10/78 Jean Laugier & Alain Filhol
  Unit-cell refinement software from powder diffraction data
DLS-76 1976 Ch. Baerlocher and A. Hepp, revised by Bruno Guigas, IBM version by S. L. Lawton and E. L. Wu
  Distance least-squares program
Fordap 1978 Nov 78 2980 A. Zalkin and various others
  Modified Zalkin FORDAP Fourier contour map generation; modified by Ibers for BNL System Aug 1962, modified by Bright, Jan 1969
FORDAP 1970 Apr 1970 A. Zalkin, modified by J. Ibers, modified by R. Shiono
  FORDAP contour map generation and peak find
FORTICON / ICON74 1974 Version 8 Last update 08/01/74. J. Howell, A. Rossi, D. Wallace, K. Haraki & R. Hoffmann
  Performing extended Hückel calculations with or without charge iteration.
LATCON 1975 Aug 1975 D. Schwarzenbach U. Lausanne, Switzerland
  General program for the LS-refinement of lattice constants
Lazy Pulverix 1977 1 Dec 1977 Klaus Yvon, Wolfgang Jeitschko and Erwin Parthé University of Geneva Yvon, K, Jeitschko, W. & Parthé, E. (1977). J. Appl. Cryst. 10, 73-74.
  Calculate theoretical X-ray and neutron diffraction powder patterns
LINEX 1974 Pierre J. Becker and Philip Coppens
  Extinction correction
Louv 1977 Oct 1977 D. Louër & M. Louër Louër D. & Louër, M.(1972). J. Appl. Cryst. 5, 271-275.
  Powder indexing software
ORTEP-II 1971 Feb 1971 Carroll K. Johnson, modified by R.S. Zhou Alfred Version from ORTEP-II in Oak Ridge National Laboratory in February, 1971
  Oak Ridge Thermal Ellipsoid Plot Program
POWD12 30 Sep 1985 12 Deane K. Smith, modified by M. A. Holomany Pennsylvania State University
  Program to compute powder patterns for a particular crystal structure.
Sadian 1971 Dec 1971 W. H. Baur
  Calculates bond distances and bond angles in crystal structures, Texas A&M version of December, 1971
Shelx76 1977 1.7.77 George Sheldrick
  Single-crystal program including least-squares refinement by George Sheldrick
Shelx79 1979 Rehovot, Israel, 1979 George Sheldrick
  VAX SHELX-76 400 atoms, updated by D. Rabinovich and K. Reich (and subsequently modified by G. M. Sheldrick)
volcal 1979 6/20/79 Larry Finger
  Calculation of polyhedral volumes and distortion parameters. Original program by L. W. Finger, 9/21/71, modified 10/24/73 by Y. Ohashi, modified 6/20/79 by L. W. Finger
WILSON 1972 8/72 R. Shiono, adapted by R. Snyder
  Preparation of normalized structure factors
XANADU 1973 Mark 2 Jun 1973 Paul Roberts and George Sheldrick
  Performs a variety of crystallographic calculations based on the coordinates of the atoms in the unit cell
XFLS 1977 May 1977 G. M. Brown, R. D. Ellison, W. C. Hamilton, J. A. Ibers, C. K. Johnson & W. E. Thiessen
  Single-crystal least-squares modification of ORFLS by W. R. Busing, K. O. Martin & H. A. Levy

1980s

FORTRAN 77

getspec 1985 Jun 1985 I. D. Brown McMaster University Altermatt, U. D. & Brown, I. D. (1987). Acta Cryst. A43, 125-130.
  Calculates the symmetry operators (general positions) and special positions for any setting of any space group

Fortran

appleman 1987 20 Sep 87 Appleman, D. E and Evens H. T. Jr
  Powder diffration indexing and least-squares unit-cell refinement
Block 1985 Apr 1985 Paul R. Mallinson University of Glasgow
  Atom block-diagonal least-squares program
DBW 1989 890911 D. B. Wiles and R. A. Young, modified by S. A. Howard Wiles, D. B. & Young, R. A. (1981). J. Appl. Cryst. 14, 149-151.
  Rietveld refinement software
dicvol 1982 30-09-1982 D Louer Université de Rennes Louër D. & Louër, M.(1972). J. Appl. Cryst. 5, 271-275.
  Trial and error method for the automatic unit cell indexing of powder patterns
Difabs 1985 8.08 Nigel Walker; modified by K. Muir Chemistry Dept., Queen Mary College, London Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.
  Empirical absorption correction program
Dragon 1988 11-01-88 Jeremy Karl Cockcroft, modifications by A. D. Murray
  Generate h,k,l reflection lists for powder diffraction
exfft 1980 Jan 1980 L. F. Ten Eyck
  Fast Fourier transform program
exfft 1985 Apr 1985 L. F. Ten Eyck modified by K. W. Muir
  Fast Fourier transform program - modification of program by L. F. Ten Eyck
Fullprof 1989 Apr 1989, mod Le Bail J. Rodriguez
  Rietveld refinement software
geom 1985 Apr 1985 Paul R. Mallinson University of Glasgow
  Geometry program
GX 1985 Apr 1985 C. J. Gilmore, P. R. Mallinson and K. W. Muir. University of Glasgow
  Collection of compatible programs for crystal structure determination
hole 1986 1 Apr 1986 - service version A. J. De Kok
  Calculates holes in structures
ito 1987 13 J. W. Visser Visser, J. W. (1969). J. Appl. Cryst. 2, 89-95.
  Ab-initio powder diffraction unit cell indexing
ito 1984 11 J. W. Visser Visser, J. W. (1969). J. Appl. Cryst. 2, 89-95.
  Ab-initio powder indexing software
lsq 1985 22 Nov 1985 Camden R. Hubbard, Steve M. Lederman and Nikos P. Pyrros, modified by M. K. Pagoaga, modified by Jerry Johnson
  Powder diffraction least-squares unit-cell refinement program
MCMAG 1988 VAX-FORTRAN version 8801 P. Lacorre and J. Pannetier Lacorre, P. & Pannetier, J. (1987). J. Magn. Magn. Mater. 71, 63-82.
  Simulate magnetic models from postulated coupling constants
mprof 1983 Andy Murray and Andy Fitch
  Mprof Rietveld software
MULTAN 1980 Jan 1980 Peter Main and others University of York
  Direct-methods structure solution software
NORMAL 1980 Jan 1980 Peter Main University of York
  Calculation of normalised structure factors
nyburg 1981 Oct 1981 Stanley Nyburg Yuen, P. S. & Nyburg, S. C. (1979). J. Appl. Cryst. 12, 258; Nyburg, S. C. (1974). Acta Cryst. B30, 251-253.
  Stanley Nyburg Crystallographic Fortran Kit including BMFIT
ORFEE 1984 11 May 1984 W. R. Busing, K. O. Martin and H. A. Levy; with modifications by G. M. Brown, C. K. Johnson and W. E. Thiessen; modified for Vax by J.-O. Lundgren; modified by Kenny Ståhl
  Crystallographic function and error program including bond angles and bond lengths
ortep 1985 Apr 1985 Paul R. Mallinson University of Glasgow
  Crystal structure illustration program ORTEP
PATSEE 1987 Ernst Egert
  Single-crystal structure solution using fragment search by integrated Patterson and direct methods
pawley 1987 Jun 87 G. S. Pawley, modified by M. S. Lehmann, modified by Juan Rodriguez
  Whole-profile intensity extraction from powder diffraction data using the Pawley method
Pluto Mark II Sam Motherwell; modified by Bill Clegg
  structure display software
prof 1987 AWH Feb 87 Hugo Rietveld, modified by Alan Hewat
  Hugo Rietveld and Alan Hewat Fortran source code for Rietveld profile refinement
profit 1988 1.22 Hideo Toraya Toraya, H. (1986). J. Appl. Cryst. 19, 440-447.
  Powder diffraction peak profiling
RBLS 1985 Apr 1985 Paul R. Mallinson University of Glasgow
  Rigid-group least-squares program
Rietan 1989 F. Izumi
  Rietveld refinement program
search 1980 Jan 1980 Peter Main University of York
  Automatic search and interpretation of E-maps
search 1985 Apr 1985 K.W. Muir University of Glasgow
  Electron density peak location and interpretation
shadow 1986 860822 S. A. Howard University of Missouri - Rolla
  Powder diffraction pattern analysis program
Shelxs86 1986 George Sheldrick
  Crystal structure solution
sort 1985 Apr 1985 K.W. Muir and P.R. Mallinson University of Glasgow
  Reflection sort-merge program
Struplo 1989 Le Mans, May 1989 Reinhard X. Fischer
  Crystal structure plotting
Treor 1984 4 P. E. Werner University of Stockholm Werner, P-E. (1964). Z. Kristallogr. 120, 375-387.
  Ab-initio powder unit-cell indexing
visser 1986 12 J. W. Visser with acknowledgements to Robin Shirley and Gerald G. Johnson Jr
  Ab-initio powder indexing software
WPPF 1987 1.1 H.Toraya Toraya, H. (1986). J. Appl. Cryst. 19, 440-447.
  Whole-powder-pattern decomposition / Pawley fitting
wtanal 1985 Apr 1985 Paul R. Mallinson and K.W. Muir University of Glasgow
  Weighting analysis program
XRS 1982 Sep 1984 Christian Baerlocher ETH Zürich Ch. Baerlocher, The X-RAY Rietveld System - version of Sept. 1982. Institut für Kristallographie und Petrographie, ETH, Zürich.
  X-ray Rietveld system based on the X-RAY system of crystallographic programs version of June 1972 edited by J. M. Stewart

1990s

C

AtomInfo 1996 Ralf W. Grosse-Kunstleve
  Scattering factors etc. for ANSI C
Babel 1994 1.1 Pat Walters and Matt Stahl University of Arizona
  The original BABEL software for translating between computational chemistry file formats (now superseded by OpenBabel)
Crystal 1996 Mar 1996 Larry Finger and Martin Kroeker
  Program to make ball-and-stick, or polyhedral crystal structure drawings
DRAWxtl 1995 Jul 1995 Larry Finger and Martin Kroeker
  Routine to read crystallographic information such as unit cell, space group, atom positions, and thermal ellipsoid parameters to generate polyhedron, sphere, ellipsoid and bond geometry POV and VRML scenes
rasmol 1994 2.5 Roger Sayle
  Molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules; includes Windows version raswin
sginfo 1996 Ralf W. Grosse-Kunstleve
  Comprehensive collection of ANSI C Routines for the handling of space-group symmetry
XND 1995 1.10 J.-François Bérar Bérar, J.-F. and Baldinozzi, G. (1998). IUCr Commission on Powder Diffraction Newsletter No. 20, pp. 3-5.
  Rietveld refinement for incommensurate modulation and multiple diffraction patterns
ZEFSA II 1999 Marco Falcioni and Michael W. Deem Falcioni, M. and Deem, M. W. (1999). J. Chem. Phys. 110, 1754-1766.
  A biased Monte Carlo scheme for zeolite structure solution

Fortran

absorb 1993 5 May 1993 Sean Brennan, with help from T. Cox, P. Cowan, C. Chantler. Original version by D. T. Cromer SSRL
  Absorption calculations based on Cromer and Liberman and McMasters
aritve 1994 Dec 1994 Armel Le Bail Le Bail, A. (1995). J. Non-Cryst. Solids, 183, 39-42.
  Program for modelling amorphous structures by a Rietveld-type refinement
CAOS 1997 20/07/1997 R. Spagna and M. Camalli Spagna, R. & Camalli. M. (1999). J. Appl. Cryst. 32, 934-942; Camalli, M. & Spagna, R. (1994). J. Appl. Cryst. 27, 861-862.
  Crystal analysis operating system single-crystal suite
CCSL 1992 7 Sep 92 J. C. Matthewman, P. Thompson and P. J. Brown Matthewman, J. C., Thompson, P. & Brown, P. J. (1982). J. Appl. Cryst. 15, 167-173.
  Cambridge Crystallographic Subroutine Library
CIF2SX 1997 Jun 1997 Louis J. Farrugia University of Glasgow
  Converts structures within a CIF file to Shelx INS/RES file
CRYM 1991 David J. Duchamp, Richard E. Marsh, Jean Westphal and many co-workers California Institute of Technology Duchamp, D. J., Trus, B. L. & Westphal, B. J. (1964). CRYM Crystallographic Computing System. Duchamp, D. J., Marsh, R. E., Westphal, J. et al. (1991). The CRYM Crystallographic Computing System. California Institute of Technology, Pasadena, California, USA.
  Single-crystal suite
CRYSTALS 1994 911, Jan 1994 J. Rollett, K. Prout, J. R. Carruthers, P. W. Betteridge and D. J. Watkin Oxford University Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. & Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.
  Single-crystal data processing and structure refinement
DBWS 1994 Jul-Oct 1994 R. A. Young, D. B. Wiles and A. Sakthivel; modified by T.S. Moss
  Rietveld refinement
dicvol 1993 19/03/93 A. Boultif and D. Louër Université de Rennes I Boultif, A. & Louër, D. (1991). J. Appl. Cryst., 24, 987-993.
  Ab-initio powder indexing
DIFRAC 1997 5 Feb 1997 H. D. Flack, E. Blanc, D. Schwarzenbach and J. Hester Flack, H. D., Blanc, E. & Schwarzenbach, D. (1992). J. Appl. Cryst., 25, 455-459.
  Single-crystal diffractometer output-conversion software
DIRDIF 1997 13 Feb 1997 P. T. Beurskens, G. Beurskens, W. P. Bosman, R. de Gelder, S. Garcia-Granda, R. O. Gould, R. Israel and J. M. M Smits Beurskens, P. T., Beurskens, G., Bosman, W. P., de Gelder, R., Garcia-Granda, S., Gould, R. O., Israel, R. & Smits, J. M. M. (1996). The DIRDIF96 Program System, Techn. Rep. Crystallography Laboratory, University of Nijmegen, The Netherlands.
  Patterson based automatic structure solution
ESPOIR 1999 2.01 Oct 1999 Armel Le Bail Le Bail, A. (2001). Mater. Sci. Forum, 378-381, 65-70
  Monte Carlo code used for ab initio structure determination (single crystal and powder diffraction)
Fullprof 1997 18 Jan 97 Juan Rodriguez-Carvajal and others Rodriguez-Carvajal, J. & Roisnel, T. (1998). IUCr Commission on Powder Diffraction Newsletter No. 20, pp. 35-36.
  Rietveld refinement software
getsym 11 Jan 1995 1995 Bart Hazes
  Extract space-group related data
GLASSVIR 1997 1.0 Armel Le Bail
  Program for preparing VRML-1 files for 3D visualization of RMCA (reverse Monte Carlo) modelling
hydrogen 1999 Jan 1999 M. Nardelli
  Modelling hydroxyl and water hydrogens: how to localize hydroxyl and water hydrogens when diffraction data are not good enough
IUCRVAL 1998 18-12-98 Louis J. Farrugia University of Glasgow Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
  CIF validation according to IUCr algorithms
LAPOD 1999 17 May 1999 J. Ian Langford, modified by Ron Pflaumer University of Birmingham Langford, J. I. (1971). J. Appl. Cryst., 4, 259-260; Langford, J. I. (1973). J. Appl. Cryst., 6, 190-196.
  Least-squares refinement of cell dimensions from powder data by Cohen's method
Laue 1997 Jul 1997 L. J. Farrugia Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
  Examination of Laue symmetry from SHELX .HKL file
LHPM 1996 LH 4 Jul 1, 1996 C. J. Howard and R. J. Hill; modified by Brett Hunter
  Rietveld refinement software
mprof 1994 Version X16.1 23-6-94 H. M. Rietveld, modified by A. W. Hewat, modified by P. J. Clarke, modified by P. J. Bendall and M. W. Thomas, modified by A. D. Murray and A. N. Fitch, modified by A. Jouanneaux
  Rietveld program derived from the original Rietveld Fortran
ORTEP-III 1996 1.0 Carroll K. Johnson and Michael N. Burnett Oak Ridge National Laboratory
  Oak Ridge Thermal Ellipsoid Plot Program
PARST 1994 Jun 1994 Mario Nardelli Nardelli, M. (1983). Comput. Chem. 7, 95-97. Nardelli, M. (1995). J. Appl. Cryst. 28, 659.
  Fortran routines for calculating molecular structure parameters from the results of crystal structure analyses
Pluto 1992 Sam Motherwell, modified by Bill Clegg, modified by S. Gorter
  Molecule plotting program
powder / taup 1991 Daniel Taupin Taupin, D. (1968), J. Appl. Cryst. 1, 178-181.
  Ab-initio powder indexing
PROMET 1999 Jan 1999 A. Gavezzotti
  Program for the generation of possible crystal structures from the molecular structure of organic compounds
RMCA 1992 26 May 1992 Malcolm Howe
  Reverse Monte Carlo code used for fitting to diffraction data or g(r)'s and incorporating coordination number constraints
SBGBBG 1993 2 Jun 1993 Thomas Wieder
  Evaluates the full strain or stress tensor of a material from X-ray reflection positions
STRUCTURE TIDY 1992 13 Nov 1992 L. M. Gelato and E. Parthé Gelato, L. M. & E. Parthé, E. (1987). J. Appl. Cryst. 20, 139-143.
  Program to standardize structure data.
STRUMO 1993 93.1 I. D. Brown and D. Altermatt; modified by C. Carr, S. Urquhart, S. Healy
  Tools for modelling structures of inorganic materials
struvir 1998 beta-4 test version Apr 1998 R. X. Fischer, modified by A. Le Lirzin, modified by D. Kassner, modified by Tim McCarthy, modified by A. Le Bail Fischer, R. X. (1985). J. Appl. Cryst. 18, 258-262.
  Structure drawing program recognizing tetrahedra and octahedra; includes drawing in VRML
tessel 1997 1997.04.23 Victor Luana
  A 3D "compiler" to produce crystal and molecular models, parametric surfaces and several forms of sphere tesselations
THMA14 1999 11 Mar 1999 K. N. Trueblood and E. M. Maverick, modified by Louis Farrugia Schomaker, V. & Trueblood, K. N. (1968) Acta Cryst. B24, 63-76. Dunitz, J. D. & White, D. N. J. (1973). Acta Cryst. A29, 93-94.
  Thermal motion analysis, including internal torsion
tmacle 1992 DECEMBER, 1992 Armel Le Bail Le Bail, A. (1992). Unpublished tmacle program.
  Crystal structure refinement program designed for crystals with twinning by twin lattice symmetry (TLS)
Treor 1995 June 1995 P.-E. Werner University of Stockholm Werner, P.-E., Eriksson, L. & Westdahl, M. (1985), J. Appl. Cryst. 18, 367-370.
  Ab-initio powder indexing
xhydex 1997 21-10-97 Guy Orpen, modified by Louis Farrugia Orpen, A. G. (1980). J. Chem. Soc. Dalton Trans. 2509-2516.
  Uses crystallographically determined molecular parameters to infer the positions of hydride ligands in metal cluster complexes
xlat 1994 4.2 B. Rupp B. Rupp, (1988). Scripta Metallurgica 22, 1
  Powder-diffraction unit-cell refinement software
xyz 1992 Feb 1992 K. W. Muir and P.R. Mallinson; modified by Girdwood and Muir Mallinson, P. R. & Muir, K. W. (1985). J. Appl. Cryst. 18, 51-53.
  Various manipulations of crystal-structure coordinates

Mixed high-level languages

SIR92 1993 93.02 Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla M. C., Polidori G., Camalli M. Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350.
  Direct-methods structure solution
SIRPOW 1992 Rel. 92 Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla M.C., Polidori G., Camalli M. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435-436.
  Direct-methods structure solution for powder diffraction

Pascal

CASCADE 1995 2 A. Dosche, R. Puchta and M. Reichenbächer University of Erlangen
  A shell that allows conversion of semi-empirical data (from programs like MOPAC, AMPAC and VAMP) into several 3d graphic formats, thus enabling the user to visualize the resulting molecular geometry.

2000s

Fortran

CAOS 2009 2009 R. Spagna and M. Camalli Spagna, R. & Camalli. M. (1999). J. Appl. Cryst. 32, 934-942; Camalli, M. & Spagna, R. (1994). J. Appl. Cryst. 27, 861-862.
  Crystal analysis operating system single-crystal suite
DIFFaX 2000 1.807: 29 Aug Michael M. J. Treacy and Michael W. Deem Treacy, M. M. J., Newsam, J. M. & Deem M. W. (1991). Proc. R. Soc. London Ser. A, 433, 499-520.
  Program calculates the powder diffraction spectrum of a crystal formed from layers which stack coherently, but not deterministically
ESPOIR 2000 3.50 Jul 2000 Armel Le Bail Le Bail, A. (2001). Mater. Sci. Forum, 378-381, 65-70
  Monte Carlo code used for ab initio structure determination (single crystal and powder diffraction)
GRINSP 2006 2.00: Mar-Apr 2006 Armel Le Bail Le Bail, A. (2005). J. Appl. Cryst. 38, 389-395.
  Geometrically restrained inorganic structure prediction
jitax 2003 Scott A. Belmonte
  Routines to read Bruker-Nonius kcd CCD frame files
McMAILLE 2006 4.00 Armel Le Bail Le Bail, A. (2006). Powder Diffr. 19, 249-254.
  A Monte Carlo and grid search code for indexing powder patterns
ORTEP-III 2000 1.0.3: 31 Jan 2000 Carroll K. Johnson and Michael N. Burnett Oak Ridge National Laboratory
  Oak Ridge Thermal Ellipsoid Plot Program
platon 2009 18 Dec 2009 A. L.Spek University of Utrecht Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
  Crystal structure validation and advanced crystallographic toolkit

Mixed high-level languages

readbin 2004 1.0 Scott A. Belmonte
  Collection of routines for reading binary files in FORTRAN and C
writebin 2004 1.1: 9 Aug 2004 Scott A. Belmonte
  Collection of routines for writing binary files in FORTRAN and C

Pascal

celref 2003 Jean Laugier and Bernard Bochu Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/
  Powder-diffraction unit-cell refinement software with Windows graphical interface
chekcell 2004 Jean Laugier and Bernard Bochu Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/
  Powder-diffraction graphical unit-cell indexing tool with Windows graphical interface. Interlinks with the Crysfire indexing suite and McMaille indexing
gretep 2003 Jean Laugier and Bernard Bochu Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/
  Grenoble thermal ellipsoids plot program
Orient Express 2005 3.3 Jean Laugier Laugier, J. & Filhol, A. (1983). J. Appl. Cryst. 16, 281-283; LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/
  Orient a single crystal of known unit cell dimensions from a single Laue pattern
poudrix 2004 Jean Laugier and Bernard Bochu Laboratoire des Materiaux et du Génie Physique de l'Ecole Supérieure de Physique de Grenoble LMGP suite of programs for the interpretation of X-ray experiments, by Jean Laugier and Bernard Bochu, ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France. http://www.lmgp.grenoble-inp.fr/
  Powder pattern calculation

RATMAC

Xtal 2000 3.7 Syd Hall, James Stewart, Howard Flack, Geoff King, Doug du Boulay, Roeli Olthof-Hazekamp and many others Hall, S. R., du Boulay, D. J. & Olthof-Hazekamp, R. (2000). Eds. Xtal3.7 System. University of Western Australia.
  Single-crystal software suite

These pages are maintained by the Commission Last updated: 15 Oct 2021