{"id":214,"date":"2019-11-14T18:43:22","date_gmt":"2019-11-14T18:43:22","guid":{"rendered":"https:\/\/sites.wp.odu.edu\/sdpd\/?page_id=214"},"modified":"2025-10-30T23:20:07","modified_gmt":"2025-10-30T23:20:07","slug":"software-download","status":"publish","type":"page","link":"https:\/\/sites.wp.odu.edu\/sdpd\/software-download\/","title":{"rendered":"Software Download"},"content":{"rendered":"\n

Free-distribution software for crystal structure determination from powder diffraction (SDPD).
\u200b<\/strong>
For the 2-ethoxybenzamide exercise during the workshop, download: (1) WINPLOTR, (2) MERCURY, (3) McMAILLE, (4) CHEKCELL,<\/strong><\/strong> (5)<\/strong> ARGUSLAB, (6) winPSSP, (7) EXPO2014, (8) GSAS-II. <\/strong><\/p>\n\n\n\n

Conversion of raw data files into different formats:<\/em>
PowDLL converter: <\/strong>http:\/\/users.uoi.gr\/nkourkou\/powdll\/<\/a><\/p>\n\n\n\n

Molecular building and molecular geometry optimization:<\/em>
Arguslab: <\/strong>http:\/\/www.arguslab.com\/arguslab.com\/ArgusLab.html<\/a>
Used to build from scratch a molecule and optimize its geometry by molecular mechanics and semi-empirical methods. It can also complete and modify molecules downloaded from the Cambridge Structural Database. The results are saved into *.agl files (for Arguslab) an ASCII text Cartesian coordinate files (*.xyz). <\/p>\n\n\n\n

Avogadro<\/strong>: https:\/\/avogadro.cc\/<\/a><\/p>\n\n\n\n

Data visualization, determination of peak positions, indexing, background estimation, Le Bail and Rietveld fits:<\/em>
WinPLOTR and FULLPROF:<\/strong>http:\/\/www.cdifx.univ-rennes1.fr\/winplotr\/winplotr.htm<\/a><\/p>\n\n\n\n

Peak fitting:<\/em>
XFIT: <\/strong>http:\/\/www.ccp14.ac.uk\/tutorial\/xfit-95\/xfit.htm<\/a>
Used to fit powder diffraction peaks through the fundamental parameters approach, and Pseudo-Voigt and Pearson VII peak shape functions. Peak positions and intensities are obtained in ASCII text files. <\/p>\n\n\n\n

Indexing: <\/em>
McMAILLE: <\/strong>http:\/\/www.cristal.org\/McMaille\/short-manual.html<\/a>
Right-click on \u201cMcMaille-v4.zip\u201d and in the window left-click on \u201csave link as\u201d, and choose the directory for the zip file (e.g., C:\/installation_files). Then unzip the file to a chosen folder, e.g. C:\/McMaille.<\/p>\n\n\n\n

CRYSFIRE: <\/strong>www.ccp14.ac.uk\/tutorial\/crys\/index.html <\/a><\/p>\n\n\n\n

Space group determination, unit cell evaluation and refinement:<\/em>
CHEKCELL <\/strong>and CELREF:<\/strong> <\/strong><\/a>CCP14 Homepage – Tutorials and Examples – LMGP suite for Windows by Jean Laugier and Bernard Bochu<\/a>
Used to visualize the fit of peak positions calculated from unit-cell parameters (calculated with indexing software such as McMAILLE, CRYSFIRE, etc) and a *.prn file with experimental peak positions (e.g., written with WinPLOTR). Other uses are the determination of likely space groups and the refinement of unit-cell parameters.<\/p>\n\n\n\n

Le Bail, Pawley, and Rietveld fits: <\/em>
EXPGUI & GSAS:<\/strong> <\/a>https:\/\/subversion.xray.aps.anl.gov\/trac\/EXPGUI\/wiki\/InstallWindows<\/a>
Used for whole pattern decomposition through the Le Bail or Pawley methods as well as for Rietveld refinement. The former results in a reflections file (*.rfl) which can be read by software applying direct-space methods such as WinPSSP. For Rietveld refinements, it is simple to refine small-molecule crystal structures using rigid body geometries or soft bond distance and bond angle restraints and group constraints for isotropic atomic displacement parameters. <\/p>\n\n\n\n

GSAS-II<\/strong>: subversion.xray.aps.anl.gov\/trac\/pyGSAS<\/a> https:\/\/cdifx.univ-rennes1.fr\/winplotr\/winplotr_frm_downloads.htm<\/p>\n\n\n\n

FULLPROF and WinPLOTR:<\/strong> https:\/\/cdifx.univ-rennes1.fr\/winplotr\/winplotr_frm_downloads.htm<\/a><\/p>\n\n\n\n

\u200bCrystal structure solution:<\/em>
Various free-distribution software packages can be used to solve crystal structures from powders, such as EXPO2014 (direct methods and direct-space methods), FOX (direct-space methods including inorganics), and winPSSP (direct-space methods only for organics or metal-organics). <\/p>\n\n\n\n

EXPO2014:<\/a><\/strong> http:\/\/www.ba.ic.cnr.it\/softwareic\/expo\/expo2014-download\/<\/a> ; tutorials at website: Tutorials \u2013 EXPO<\/a>
Used for all steps of powder diffraction data analysis, including the determination of atomic coordinates by the direct methods and direct-space methods, from laboratory X-ray, synchrotron, or neutron powder diffraction data. It can be used by applying a semi-automatic procedure requiring minimum user intervention.
<\/p>\n\n\n\n

FOX:\u00a0<\/strong>Similar to EXPO2014. FOX documentation and tutorials at https:\/\/objcryst-fox.readthedocs.io\/en\/latest\/<\/a><\/p>\n\n\n\n

WinPSSP:<\/strong> http:\/\/users.uoi.gr\/nkourkou\/winpssp\/<\/a>
Used for the location of rigid or flexible fragments of known chemical composition and geometry in the unit cell (e.g., <\/em>molecules\/ions in Cartesian coordinate files) by direct-space methods, applying the simulated annealing algorithm. It can be used together with WinPLOTR (including FULLPROF for Le Bail fits and the indexing software ITO, TREOR, and DICVOL06), McMAILLE or CRYSFIRE (indexing), CHEKCELL and CELREF (unit cell refinement and space group symmetry selection), and GSAS or GSAS-II (for Le Bail fits, Rietveld refinements, and generation of the first draft of a CIF). <\/p>\n\n\n\n

Crystal structure visualization:<\/em>
Mercury: <\/strong>https:\/\/www.ccdc.cam.ac.uk\/Community\/csd-community\/freemercury\/<\/a>
Used to visualize molecular and crystal structures from *.cif files and other commonly used formats. 
<\/p>\n\n\n\n

Ortep-3 for Windows: <\/strong>www.chem.gla.ac.uk\/~louis\/software\/ortep\/<\/a><\/p>\n\n\n\n

Calculation of hydrogen positions<\/em>
CRYSTALS (from the University of Oxford):\u00a0<\/strong>www.xtl.ox.ac.uk\/crystals.1.html<\/a>
CRYSTALS is a single-crystal diffraction software.\u00a0The hydrogen positions are also calculated automatically by EXPO2014 while solving structures.
\u200b
Crystal structure validation:<\/em>
PLATON for Windows:\u00a0<\/strong>www.chem.gla.ac.uk\/~louis\/software\/platon\/<\/a> . Online: https:\/\/checkcif.iucr.org\/<\/a> <\/p>\n\n\n\n

\n\n\n\n

Other websites with software are the CCP14 website: http:\/\/www.ccp14.ac.uk\/\u200b<\/a>
Sincris crystallographic software database: ww1.iucr.org\/sincris-top\/logiciel\/def.html<\/a>
Armel Le Bail webpage: www.cristal.org\/<\/a><\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"

Free-distribution software for crystal structure determination from powder diffraction (SDPD).\u200bFor 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. Conversion of raw data files into different formats:PowDLL converter: http:\/\/users.uoi.gr\/nkourkou\/powdll\/ Molecular building and molecular geometry optimization:Arguslab: http:\/\/www.arguslab.com\/arguslab.com\/ArgusLab.htmlUsed to build from scratch a molecule and … <\/p>\n

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