Peak positions and intensities are obtained in ASCII text files. Used to fit powder diffraction peaks through the fundamental parameters approach, and Pseudo-Voigt and Pearson VII peak shape functions. The results are saved into *.agl files (for Arguslab) an ASCII text Cartesian coordinate files (*.xyz).ĭata visualization, determination of peak positions, indexing, background estimation, Le Bail and Rietveld fits: It can also complete and modify molecules downloaded from the Cambridge Structural Database. Used to build from scratch a molecule and optimize its geometry by molecular mechanics and semi-empirical methods. Molecular building and molecular geometry optimization: Free-distribution software for crystal structure determination from powder diffraction (SDPD).įor the 2-ethoxybenzamide exercise during the workshop download: (1) WINPLOTR, (2) MERCURY, (3) McMAILLE, (4) CHEKCELL, (5) ARGUSLAB, (6) winPSSP, (7) EXPO2014, (8) GSAS-II.Ĭonversion of raw data files into different formats:

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