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

Indexation 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 (Lour & Lour, Lour & Vargas, Boultif & Lour). [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 top / back 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) [1] METAPOCCS

[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 Methods [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 top / back 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 [1] MITHRIL [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. top / back 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 top / back Absence of a link does not necessarily mean that the program is unavailable. Presence of a link does not necessarily mean that the program is available. Please send suggestions and corrections.

Last update November 2000 - alb@cristal.org