Program names are given as defined in publications or obtained as personnal communication. Numbers under brackets indicate the frequency of use in successful ab initio structure determination from powder diffraction data (up to 1997 included). This is just a number, not a quality mark, a quantity mark.
Type a program name for a reference
 AUTOX (=MRIAAU) V. Zlokasov, J. Appl. Cryst. 25 (1992) 69-72.  BH By Hand  CSD Package (Akselrud, Grin, Zavalii, Pecharski, Fundamentski)  CRYSFIRE (Robin Shirley), includes 8 indexation programs.  DICVOL (Louër & Louër, Louër & Vargas, Boultif & Louër).  ED electron diffraction.  FZON (Visser)  ITO (Visser)  LATTPARM (Visser) (Garvey)  POWDER  PROSZKI (Lasocha & Lewinski)  TAK indexing program of Takaki.  TREOR (Werner)  UNITCELL (Visser)(Garvey)  Stoe package=CSD?  YAO
 KNOWN Already known  Guessed  AnalogyThree main programs emerge : TREOR , Visser and variants  and DICVOL .
2- Structure factor amplitude extraction (note that some Rietveld programs are able to do that).
 AJUST (Rius). Modified Le Bail method.  ALLHKL (Pawley). Pawley method.  ARIT (Le Bail). = Le Bail method.  BAYESIAN (Sivia & David). Positivity constraint + Pawley method.  BGMN Commercial (Le Bail method)  BH By Hand  BNLFIT (Locally modified Rietveld-Hewat program). Le Bail method  CAILS (David, Ibberson & Matthewman). Pawley method.  CN13LS12 (David). Pawley method.  CSD Package (Akselrud, Grin, Zavalii, Pecharski, Fundamentski) [?] EXPO Combination of EXTRA and SIRPOW  EXTRA (Altomare, Burla, Cascarano, Giacovazzo, Guagliardi, Moliterni, Polidori). Le Bail method.  EXTRAC part of the XRS82 suite (Baerlocher). Le Bail method.  FIT DIFFRAC package from Socabim, Siemens. PEAK-FIT.  FIT from STOE. PEAK-FIT  FULLPROF (Rodriguez-Carvajal). Le Bail method.  GSAS (Larson and Von Dreele). Le Bail method.  HEIGHT Intensities obtained from peak heights.  LBM Program name not specified. Le Bail Method.  LINNE (Ersson)  LMRH Locally modified Rietveld-Hewat. Le Bail method.  LSQPROF (Jansen, Peschar & Schenk) Part of the POWSIM system, Pawley modified  MLE (Rudolf, Clearfield, Guseman, Sparks) Maximum Likelihood Estimation with mixtures of normal densities  MPROF (Murray & Fitch ; Jouanneaux). Le Bail method.(= WinMProf, MPROFIL or MPROFIL5)  PAWHKL (Pawley). Pawley method.  PAWSYN (Pawley)(Lehmann). Pawley method.  PD Pattern Decomposition (PEAK-FIT)  PLANI measured by using a planimeter.  POWDER (Lukss, Kuzjukevichs & Bondars)  POWLS (Will, Parrish, Huang). WPF  PROF (Sparks)  PROFIT (Langford, Sonneveld & Visser). WPF  PROFIT (scott). similar to Pawley method. [?] RIETICA Full GUI based interface over the LHPM Rietveld Fortran code (Brett Hunter). Le Bail method.  SIMPRO (Ritter). Pawley method. Source available  SPECTRA-2 Seifert-XDAL-3000  WPPF (Toraya). similar to Pawley method.  WinMProf (Alain Jouanneaux)Some words on methods:
 Pawley method: cell constraint, refinement of individual intensities.  Le Bail method: iterations of the Rietveld decomposition formula, cell constraint.  Rudolf and Clearfield method  WPF : Whole pattern fitting without cell constraint  Individual peak fit : PEAK-FITtop / back
3- Method for structure factors selection
 ANOM-CONTRAST Utilisation of anomalous contrast effects  DOREES (Jansen, Peschar & Schenk) Part of the POWSIM system  FULL-BAYES Full data, positivity constraint (Sivia & David)  EQUI Full data, Equipartitioning  PART Partial data set, too much Overlapping reflections excluded  GROUP Full data, overlapping reflections grouped in several groups  SHP Sharpened Patterson  SX Part of work from single crystal X-ray diffraction4- Structure determination : programs and methods
 BH By Hand  CAOS (Cerrini and Spagna)  CNS (collaborative group)  CSD Package(Akselrud, Grin, Zavalii, Pecharski, Fundamentski) |0] CRUNCH (de Gelder and de Graaff)  CRYSTALS (Watkins)  DIRDIF (Beurskens) [?] EXPO Combination of EXTRA and SIRPOW  GSAS (Larson and Von Dreele) (PATT)  GX (Mallinson & Muir)  MAXUS Commercial, by Nonius [?] MEED  MITHRIL (Gilmore)  MolEN (Enraf-Nonius package) (abr. Mol). See MAXUS  MULTAN (Main, Lessinger, Woolfson, Germain, Declercq)  POWSIM  SDP Commercial, B. A. Frenz & Associates, Inc.  SHELX-76 (Sheldrick) (PATT or DM)  SHELXS-86 (Sheldrick) (Abr. SHELXS) (PATT or DM)  SHELXTL "  SHP Sharpened Patterson (Estermann and Gramlich)  SIMPEL (Shenck, Hall)  SIMPEL88 (Peschar) Part of the POWSIM system  SIRPOW (Altomare, Cascarano, Giacovazzo & Guagliardi)  SIR (Burla et al.)  TEXSAN Commercial package (PSC - Rigaku)  UNICS by UNICS III (Sakurai & Kobayashi)  XLENS Rius  XTAL3.0 (Hall, Stewart)4b- Model building, molecule location, packing, unconventional methods...
 AAP  Crystal Packing  Adding an octahedron  CERIUS for Model Building (MB) [?] DASH (David, Shankland & Shankland) Molecule location by global optimization, scheduled for release in early 2000 by CCDC  DIRDIF (Beurskens) Molecule location (ORIENT option)  DLS-76 Model building, distance least squares program (Baerlocher & Hepp)  DRUID Now changed to DASH (David, Shankland & Shankland) for Model Building (MB) [?] ENDEAVOUR "Pareto optimization" in P1 space group [?] ESPOIR (Le Bail), Monte Carlo from "scratch" or molecule location  FOCUS automatic silicate model building [ ] FOX Global Optimization of Crystal Structures from powder diffraction data (X-Ray, neutron). Vincent Favre-Nicolin. [5?] GAP Genetic Algorithm (Shankland, David & Csoka) subject of a patent application  GAPSS Genetic Algorithm techniques for Powder Structure Solution (Johnston, Kariuki, Harris) [?] HABIT95 Molecular packing (Clydesdale, G.; Roberts, K. J.; Docherty, R.) [?] HARDPACK A program for predicting molecular packing (Rainer Rudert)  INSIGHT Biosym (MB)  METAPOCCS  MC Monte Carlo moves up to obtain optimum atom positions  MICE (Bricogne, Gilmore) Maximum Entropy and Likelihood (MEL)  MNDO (Bredas, Themans, Fripiat, Andre, Chance) [ ] MODEL+PARAM (Byrom & Lucas) Determines molecular arrangements which satisfy packing constraints  OCTOPUS96 Monte Carlo  OCTOPUS97 Monte Carlo  PATSEE (Egert, Sheldrick) rotation and translation search to locate a fragment of known geometry  PMC (Dzyabchenko, Belsky & Zorkii) Packing calculation from atom-atom potentials (AAP)  P-RISCON (Masciocchi et al.) [?] PowderSolve Available to members of MSI's Pharmaceutical Development Consortium, Molecule location by Monte Carlo Simulated annealing [?] PROMET(5) (Gavezzotti) Generation of possible crystal structure from the molecular structure  PSSP Simulated annealing program for molecule location by P. Stephens and S. Pagola  ROTSEARCH (Rius, Miravitlles) Rotating known fragments in a cell and checking against intensities  ROTS96 (Rius, Ochando) Patterson search method  TE Trial and Error  THEO Structure model generator, no ref. given [?] TOPAS Bruker software for ab initio structure solution + Rietveld + etc [?] UPACK package for crystal structure prediction (van Eijck BP. Kroon J.)  XTALVIEW (McRee, Shah, Israel and Pique)  ZEFSAII (Deem, Newsam & Falcioni) software package capable of solving framework structuresMethods
 (DM) Direct Methods  Guessed  (MB) Model Building - knowing a fragment or Molecular Modeling  (MEL) Maximum Entropy and Likelihood  (PATT) Pattersontop / back
5- Completion of the structure : structure refinement and Fourier difference.
 Bus-Lev (Busing-levi IBM-704 program)  CRYSTALS (Watkin, Carruthers and Betteridge)  CSD Package (Akselrud, Grin, Zavalii, Pecharski, Fundamentski)  DLS-76 Model building, distance least squares program (Baerlocher & Hepp)  GRILS (Matthewman, Thompson, Brown)  GSAS (Larson and Von Dreele)  Guessed  GX (Mallinson & Muir)  LINUS (Busing, Martin, Levi) 1971 version of ORFLS  MITHRIL  MolEN (Enraf-Nonius package) (Abr. Mol), see MAXUS  PATSEE (Egert, Sheldrick) PATT+MD to locate a fragment of known geometry  SDP Commercial, B. A. Frenz & Associates, Inc.  SHELX-76 (Sheldrick)  SHELXL-93 (Sheldrick)  SHELXTL "  SIRPOW  TE Trial and Error  TEXSAN Commercial package (PSC - Rigaku)  UNICS by UNICS III (Sakurai & Kobayashi)  WYRIET Structure analysis package for PC (Schneider)  XTAL (Stewart & Hall)  XRS-82 (Baerlocher & Hepp)Generally the model obtained at step 4 is not complete and a Rietveld fit is performed with the partial model, followed by Fourier difference syntheses using another program. Several such operations may be necessary. So one may found Mol+FULLP for instance at step 5. Sometimes however the structure is completed at stage 4.
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6- Final Rietveld refinement
 ARIT (Le Bail) [?] BGMN Commercial, Siefert [?] CERIUS2 Commercial, MSI, Includes Rietveld  COX (Cox Rietveld program)  CSD Commercial, Stoe, Package for Crystal Structure Determination (Akselrud, Grin, Zavalij, Pecharski,Fundamentski) [?] DEBVIN Bruckner  DBWn (Wiles, Young, Sakhtivel) n= 2.9, 3.2, 9006, etc  EDINP (Pawley) [?] EXPO Sirware Group  FULLPROF (Rodriguez-Carvajal) (abr. FULLP), DBW avatar  GSAS (Larson and Von Dreele)  KOALARIET (Coehlo and Cheary), ancestor of TOPAS (commercial)  LHPM1 (Hill, Howard), DBW avatar  LM Locally Modified Rietveld Program (?)  MALM-THOM (Malmros & Thomas) [?] MAUD (Wenk, Matthies and Lutterotti)  MPROF (Thomas & Bendall ; Fitch, Wright & Fender ; Murray & Fitch), see WinMProf below  MRIA (Zlokasov & Chernyshev  NO not by the Rietveld method  PFLS (Toraya & Marumo) [?] QUASAR Commercial, Philips  PREFIN (Immirzi) [?] PREMOS91/REMOS (Yamamoto), Refinement of incommensurate structures  PROFIL/PDPL (Cockcroft)  REFINE (David, Ibberson & Matthewman)  RIBOLS (Rius)  RIETAN (Izumi) [?] RIETICA Full GUI based interface over the LHPM Rietveld Fortran code (Brett Hunter) [?] RIETQUAN (Lutterotti) [?] RIQAS Commercial MDI (Materials Data, Inc.)  SAPS (Structure And Peak Shape refinement) (David ; David, Ibberson & Matthewman)  SIMREF (Ritter, Ihringer, Maichle and Prandl) [?] SIROQUANT Commerciel, Sietronic  SR15LS (David ?)  SR5/RIET-7 (Hill and Madsen)  TF12LS (David, Ibberson, Matthewman) [?] TOPAS Commercial, Bruker  XND (Berar)  XRS-82 (Baerlocher & Hepp)  WinMProf (Alain Jouanneaux)  WYRIET (Schneider)  YAOtop / back