Programs and methods in SDPD

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

Structure factor amplitude extraction
Method for structure factors selection
Conventional Patterson or direct methods
Model building, molecule location, unconventional methods...
Completion of the structure
Final Rietveld refinement

1- Indexation
[2]   AUTOX     (=MRIAAU) V. Zlokasov, J. Appl. Cryst. 25 (1992) 69-72.
[2]   BH        By Hand
[5]   CSD       Package (Akselrud, Grin, Zavalii, Pecharski, Fundamentski)
[0]   CRYSFIRE  (Robin Shirley), includes 8 indexation programs.
[42]  DICVOL    (Louër & Louër, Louër & Vargas, Boultif & Louër).
[14]  ED        electron diffraction.
[17]  FZON      (Visser)
[72]  ITO       (Visser)
[1]   LATTPARM  (Visser) (Garvey)
[1]   POWDER
[2]   PROSZKI   (Lasocha & Lewinski)
[1]   TAK       indexing program of Takaki.
[111] TREOR     (Werner)
[1]   UNITCELL  (Visser)(Garvey)
[1]   Stoe       package=CSD?
[1]   YAO
[21]  KNOWN     Already known
[1]   Guessed
[2]   Analogy
Three main programs emerge : TREOR [111], Visser and variants [91] and DICVOL [42].

2- Structure factor amplitude extraction (note that some Rietveld programs are able to do that).

[7]  AJUST      (Rius). Modified Le Bail method.
[26] ALLHKL     (Pawley). Pawley method.
[31] ARIT       (Le Bail). = Le Bail method.
[2]  BAYESIAN   (Sivia & David). Positivity constraint + Pawley method.
[0]  BGMN       Commercial (Le Bail method)
[3]  BH          By Hand
[4]  BNLFIT     (Locally modified Rietveld-Hewat program). Le Bail method
[3]  CAILS      (David, Ibberson & Matthewman). Pawley method.
[1]  CN13LS12   (David). Pawley method.
[5]  CSD        Package (Akselrud, Grin, Zavalii, Pecharski, Fundamentski)
[?]  EXPO       Combination of EXTRA and SIRPOW
[6]  EXTRA      (Altomare, Burla, Cascarano, Giacovazzo, Guagliardi, Moliterni, Polidori). Le Bail method.
[3]  EXTRAC     part of the XRS82 suite (Baerlocher). Le Bail method.
[2]  FIT        DIFFRAC package from Socabim, Siemens. PEAK-FIT.
[1]  FIT        from STOE. PEAK-FIT
[46] FULLPROF   (Rodriguez-Carvajal). Le Bail method.
[22] GSAS       (Larson and Von Dreele). Le Bail method.
[2]  HEIGHT     Intensities obtained from peak heights.
[14] LBM        Program name not specified. Le Bail Method.
[1]  LINNE      (Ersson)
[2]  LMRH       Locally modified Rietveld-Hewat. Le Bail method.
[6]  LSQPROF    (Jansen, Peschar & Schenk) Part of the POWSIM system, Pawley modified
[20] MLE        (Rudolf, Clearfield, Guseman, Sparks) Maximum Likelihood Estimation with mixtures of normal densities
[7]  MPROF      (Murray & Fitch ; Jouanneaux). Le Bail method.(= WinMProf, MPROFIL or MPROFIL5)
[1]  PAWHKL     (Pawley). Pawley method.
[1]  PAWSYN     (Pawley)(Lehmann). Pawley method.
[15] PD         Pattern Decomposition (PEAK-FIT)
[4]  PLANI      measured by using a planimeter.
[1]  POWDER     (Lukss, Kuzjukevichs & Bondars)
[1]  POWLS      (Will, Parrish, Huang). WPF
[1]  PROF       (Sparks)
[3]  PROFIT     (Langford, Sonneveld & Visser). WPF
[1]  PROFIT     (scott). similar to Pawley method.
[?]  RIETICA    Full GUI based interface over the LHPM Rietveld Fortran code (Brett Hunter). Le Bail method.
[0]  SIMPRO     (Ritter). Pawley method. Source available
[1]  SPECTRA-2  Seifert-XDAL-3000
[3]  WPPF       (Toraya). similar to Pawley method.
[0]  WinMProf   (Alain Jouanneaux)
Some words on methods:
[42]    Pawley method: cell constraint, refinement of individual intensities.
[136]   Le Bail method: iterations of the Rietveld decomposition formula, cell constraint.
[20]    Rudolf and Clearfield method
[6]     WPF : Whole pattern fitting without cell constraint
[14]    Individual peak fit :  PEAK-FIT
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3- Method for structure factors selection

[1]   ANOM-CONTRAST  Utilisation of anomalous contrast effects
[6]   DOREES         (Jansen, Peschar & Schenk) Part of the POWSIM system
[2]   FULL-BAYES     Full data, positivity constraint (Sivia & David)
[141] EQUI           Full data, Equipartitioning
[80]  PART           Partial data set, too much Overlapping reflections excluded 
[2]   GROUP          Full data, overlapping reflections grouped in several groups
[1]   SHP            Sharpened Patterson
[1]   SX             Part of work from single crystal X-ray diffraction
4- Structure determination : programs and methods
4a- Conventional Patterson or direct methods
[1]   BH           By Hand
[0]   CAOS         (Cerrini and Spagna)
[0]   CNS          (collaborative group)
[5]   CSD          Package(Akselrud, Grin, Zavalii, Pecharski, Fundamentski)
|0]   CRUNCH       (de Gelder and de Graaff)
[1]   CRYSTALS     (Watkins)
[1]   DIRDIF       (Beurskens)
[?]   EXPO         Combination of EXTRA and SIRPOW
[1]   GSAS         (Larson and Von Dreele) (PATT)
[1]   GX           (Mallinson & Muir)
[0]   MAXUS        Commercial, by Nonius
[?]   MEED         
[13]  MITHRIL      (Gilmore)
[6]   MolEN        (Enraf-Nonius package) (abr. Mol). See MAXUS
[14]  MULTAN       (Main, Lessinger, Woolfson, Germain, Declercq)
[2]   POWSIM
[6]   SDP          Commercial, B. A. Frenz & Associates, Inc.
[22]  SHELX-76     (Sheldrick) (PATT or DM)
[65]  SHELXS-86    (Sheldrick) (Abr. SHELXS) (PATT or DM)
[3]   SHELXTL           "
[1]   SHP          Sharpened Patterson (Estermann and Gramlich)
[1]   SIMPEL       (Shenck, Hall)
[5]   SIMPEL88     (Peschar) Part of the POWSIM system
[30]  SIRPOW       (Altomare, Cascarano, Giacovazzo & Guagliardi)
[6]   SIR          (Burla et al.)
[20]  TEXSAN       Commercial package (PSC - Rigaku)
[1]   UNICS        by UNICS III (Sakurai & Kobayashi)
[2]   XLENS        Rius
[3]   XTAL3.0      (Hall, Stewart)
4b- Model building, molecule location, packing, unconventional methods...
[1]   AAP
[4]   Crystal Packing
[3]   Adding an octahedron
[1]   CERIUS       for Model Building (MB)
[?]   DASH         (David, Shankland & Shankland) Molecule location by global optimization, scheduled for release in early 2000 by CCDC
[1]   DIRDIF       (Beurskens) Molecule location (ORIENT option)
[2]   DLS-76       Model building, distance least squares program (Baerlocher & Hepp)
[2]   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
[1]   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
[1]   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)
[2]   INSIGHT      Biosym (MB)
[6]   MC           Monte Carlo moves up to obtain optimum atom positions
[2]   MICE         (Bricogne, Gilmore) Maximum Entropy and Likelihood (MEL)
[3]   MNDO         (Bredas, Themans, Fripiat, Andre, Chance)
[ ]   MODEL+PARAM  (Byrom & Lucas) Determines molecular arrangements which satisfy packing constraints
[1]   OCTOPUS96    Monte Carlo
[1]   OCTOPUS97    Monte Carlo
[2]   PATSEE       (Egert, Sheldrick) rotation and translation search to locate a fragment of known geometry
[1]   PMC          (Dzyabchenko, Belsky & Zorkii) Packing calculation from atom-atom potentials (AAP)
[3]   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
[7]   PSSP         Simulated annealing program for molecule location by P. Stephens and S. Pagola
[4]   ROTSEARCH    (Rius, Miravitlles) Rotating known fragments in a cell and checking against intensities
[1]   ROTS96       (Rius, Ochando) Patterson search method
[2]   TE           Trial and Error
[1]   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.)
[0]   XTALVIEW     (McRee, Shah, Israel and Pique)
[7]   ZEFSAII      (Deem, Newsam & Falcioni) software package capable of solving framework structures
[152] (DM)         Direct Methods
[19]   Guessed
[65]  (MB)         Model Building - knowing a fragment or Molecular Modeling
[2]   (MEL)        Maximum Entropy and Likelihood
[96]  (PATT)       Patterson
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5- Completion of the structure : structure refinement and Fourier difference.

[1]   Bus-Lev     (Busing-levi IBM-704 program)
[3]   CRYSTALS    (Watkin, Carruthers and Betteridge)
[4]   CSD         Package (Akselrud, Grin, Zavalii, Pecharski, Fundamentski)
[5]   DLS-76      Model building, distance least squares program (Baerlocher & Hepp)
[1]   GRILS       (Matthewman, Thompson, Brown)
[37]  GSAS        (Larson and Von Dreele)
[1]   Guessed
[1]   GX          (Mallinson & Muir)
[2]   LINUS       (Busing, Martin, Levi) 1971 version of ORFLS
[8]   MolEN       (Enraf-Nonius package) (Abr. Mol), see MAXUS
[1]   PATSEE      (Egert, Sheldrick) PATT+MD to locate a fragment of known geometry
[6]   SDP         Commercial, B. A. Frenz & Associates, Inc.
[38]  SHELX-76    (Sheldrick)
[15]  SHELXL-93   (Sheldrick)
[2]   SHELXTL          "
[1]   SIRPOW
[1]   TE          Trial and Error
[5]   TEXSAN       Commercial package (PSC - Rigaku)
[1]   UNICS       by UNICS III (Sakurai & Kobayashi)
[3]   WYRIET      Structure analysis package for PC (Schneider)
[2]   XTAL        (Stewart & Hall)
[9]   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

[22] ARIT      (Le Bail)
[?]  BGMN      Commercial, Siefert
[?]  CERIUS2   Commercial, MSI, Includes Rietveld
[3]  COX       (Cox Rietveld program)
[5]  CSD       Commercial, Stoe, Package for Crystal Structure Determination (Akselrud, Grin, Zavalij, Pecharski,Fundamentski)
[?]  DEBVIN    Bruckner
[27] DBWn      (Wiles, Young, Sakhtivel) n= 2.9, 3.2, 9006, etc
[5]  EDINP     (Pawley)
[?]  EXPO      Sirware Group
[57] FULLPROF  (Rodriguez-Carvajal) (abr. FULLP), DBW avatar
[84] GSAS      (Larson and Von Dreele)
[1]  KOALARIET (Coehlo and Cheary), ancestor of TOPAS (commercial)
[2]  LHPM1     (Hill, Howard), DBW avatar
[1]  LM        Locally Modified Rietveld Program (?)
[5]  MALM-THOM (Malmros & Thomas)
[?]  MAUD      (Wenk, Matthies and Lutterotti)
[7]  MPROF     (Thomas & Bendall ; Fitch, Wright & Fender ; Murray & Fitch), see WinMProf below
[2]  MRIA      (Zlokasov & Chernyshev
[12] NO        not by the Rietveld method
[1]  PFLS      (Toraya & Marumo)
[?]  QUASAR    Commercial, Philips
[3]  PREFIN    (Immirzi)
[?]  PREMOS91/REMOS (Yamamoto), Refinement of incommensurate structures
[14] PROFIL/PDPL  (Cockcroft) 
[1]  REFINE    (David, Ibberson & Matthewman)
[3]  RIBOLS    (Rius)
[1]  RIETAN    (Izumi)
[?]  RIETICA   Full GUI based interface over the LHPM Rietveld Fortran code (Brett Hunter)
[?]  RIETQUAN  (Lutterotti)
[?]  RIQAS     Commercial MDI (Materials Data, Inc.)
[1]  SAPS      (Structure And Peak Shape refinement) (David ; David, Ibberson & Matthewman)
[1]  SIMREF    (Ritter, Ihringer, Maichle and Prandl)
[?]  SIROQUANT Commerciel, Sietronic
[1]  SR15LS    (David ?)
[2]  SR5/RIET-7 (Hill and Madsen)
[2]  TF12LS    (David, Ibberson, Matthewman)
[?]  TOPAS     Commercial, Bruker
[1]  XND       (Berar)
[25] XRS-82    (Baerlocher & Hepp)
[0]  WinMProf  (Alain Jouanneaux)
[2]  WYRIET    (Schneider)
[1]  YAO
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Presence of a link does not necessarily mean that the program is available.
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Last update November 2000 -