Freely Available Software to Assist in Solving Structures from Powder Diffraction
Lachlan M.D. Cranswick
CCP14 (Collaborative Computation Project Number 14 for Single Crystal and Powder Diffraction)
CLRC Daresbury Synchrotron Laboratory, Warrington, Cheshire, WA4 4AD, UK
WWW: http://www.ccp14.ac.uk
E-mail: [email protected]
Solving a structure from powder diffraction data normally requires starting from raw data conversion through to displaying a publication quality stucture model. To help make this type of endeavour a going concern, a large amount of crystallographic software is presently freely available via the Internet to academics and students (commercial users should contact the program authors to determine licence conditions). This ranges from data conversion, peak profiling, indexing, structure solution, crystal structure validation up to photo-realistic rendering of the final refined solution.
The following notes provide web links to most of the presently known and freely available software; and also tries to give a feel for what some of these programs look like. In the past few years there has been a trend for to put GUIs (Graphical User Interfaces) and advanced graphics onto freely available software to make them more powerful and friendly to use. These notes are as current as possible for August 2000.
Single crystal programs are also cited as presently they can be very useful in assisting in structure solution from powder diffraction. Users are advised that they can greatly enhance and improve the effectively of their crystallographic resources by investigating available and newly developed programs to build a software toolkit optimised to the phases systems and structures. The difference between an intractable or unsolvable structure and one that is relatively routine could purely be the difference in which software is applied to the problem. Many of the cited packages are under continual development; thus this document may quickly go out of with new functionality added to programs. Readers are encouraged to take nothing for granted and investigate for themselves the following mentioned programs in creating a robust tool set for the analysis of their crystallographic problems.
With regard to the web references provided in the following text. The Internet is presently very quite dynamic and unstable. Web and ftp sites that exist one month might disappear or move the next. Thus the reader should not consider these World Wide Web links to be written in stone. If a web site provided in the below text has ceased to exist, the keywords of the program name may allow convenient finding of this or related software by using the program title in a web search engine. Scientists can be most at risk at not knowing what they do not know. Thus much of this information is provided in helping keywords that have been found to work with World Wide Web search engines are also provided. Most of the below stated programs are also mirrored (with tutorials and hints for many of the programs) at the CCP14 website at http://www.ccp14.ac.uk.
Agenda
Has the structure been solved already?
Powder X-ray Diffraction Search Match and Phase Identification
Crystal Structure Databases
Powder Data Conversion
Structure Data Conversion and Transformation via Graphical User Interfaces
Powder Pattern Viewing and Processing
Peak Finding and Peak Profiling
Powder Indexing
Spacegroup Assignment
Unit Cell Refinement
Full Profile Fitting (Pawley, LeBail)
Texture analysis software
Single Crystal Suites
Structure Solution Specifically for Powder Diffraction
Structure Solution Using Single Crystal Software
2D to 3D molecular Model Generation
Single Crystal Refinement programs for assisting in building up the structure
Rietveld structure refinement
Rietveld structure refinement software that is Fourier Map/Q Peak Friendly
Hydrogen Placement Using Single Crystal Software
Free Standing Powder and Single Crystal Fourier Map software
Structure Validation including Platon/Addsym
Crystallographic Structure Visualisation: during structure solution and refinement
Powder Diffraction Pattern Calculation
Photo realistic rendering of crystal structures and Fourier contour maps
Miscellaneous Links
Setting up dual and multiboot PC computers containing Windows and UNIX
IUCr and ICSU sponsored Crystallographic Nexus CD-ROMs for academics and students isolated from the internet.
Useful Crystallographic Websites
On-line crystallographic web tutorials
Web Search Engines
Phase ID and Search Match from Powder Diffraction Data
Search Match Databases
1. ICDD (commercial at this time costing US$6,200 for a starting copy): http://www.icdd.com
3. Pauling Database (expected release 2007?)
2. Consider making your own up from synthesised phases and calculated powder patterns.
Search Match Software (as of August 2000) :
Summary list of search-match software at: http://www.ccp14.ac.uk/solution/search-match.htm
All search-match software should be considered commercial unless mentioned otherwise
|
AXES for DOS: |
ftp://ftp.physic.ut.ee/pub/pc/axes/ |
|
Bede ZDS for Windows |
http://www.bede.com/ |
|
Bruker "DIFFRACplus" for Windows |
http://www.bruker-axs.com/ |
|
Crystallographica Search-Match" for Windows |
http://www.crystallographica.co.uk |
|
Diffraction Technology "Traces" for Windows |
http://www.ozemail.com.au/~difftech/products/traces.htm |
|
"DRXWin" for MS-Windows |
http://icmuv.uv.es/drxwin/ |
|
Radicon "LookPDF" for Windows |
http://www.radicon.xraysite.com/ |
|
Macdiff (freeware): |
http://www.geol.uni-erlangen.de/macsoftware/macdiff/MacDiff.html |
|
MacPDF for Mac |
http://world.std.com/~crose/MacPDFWebSite/MacPDF_V3.html |
|
MDI "Jade" for Windows |
http://www.materialsdata.com/products.htm |
|
MicroPDSM |
????? |
|
Portable Logic for UNIX (freeware) |
http://www.ncnr.nist.gov/programs/crystallography/software/logic.html |
|
PADS New Edition |
E-mail: [email protected] |
|
Philips Search-Match for MS-Windows |
http://www-eu.analytical.philips.com/products/xrd/ |
|
Socabim |
???? |
|
Siefert "RayfleX" Software for MS-Windows: |
http://www.roentgenseifert.com/seif4.9.htm |
|
Mark Raven - CSIRO, "XPLOT" for Windows: |
http://www.clw.csiro.au/services/mineral/xplot.htm |
|
"XPowder" for Windows |
http://www.ugr.es/~jdmartin/ |
|
"ZDS" for DOS and Windows |
http://krystal.karlov.mff.cuni.cz/xray/zds/zdscore.htm |
Crystal Structure Databases (as of August 2000)
|
Database |
Address |
Specialisation |
Global Free Access? |
|
ICSD |
CD-ROM: http://www.fiz-karlsruhe.de/icsd_.html WEB: http://barns.ill.fr/dif/icsd/ |
Inorganic and Minerals |
No |
|
CCDC/Cambridge |
http://www.ccdc.cam.ac.uk/ |
Organic and Organometallic |
No |
|
Crysmet |
http://www.tothcanada.com |
Metals and Alloys |
No |
|
MINCRYST |
http://database.iem.ac.ru/mincryst/ http://database.iem.ac.ru/mincryst/s_full.php3 |
Minerals |
Yes |
|
Mineral Web |
http://www.man.ac.uk/Geology/MineralWeb/Mineral_Web.html |
Minerals |
Yes |
|
American Mineralogist |
http://www.geo.arizona.edu/xtal-cgi/test/ |
Minerals |
Yes |
|
Lama Modulated Structures |
http://www.cryst.ehu.es/icsdb/ |
Modulated Structures |
Yes |
(Academics and students may already have free access to many of these via national facilities.) e.g., EPSRC funded CDS (Chemical Database Service) for UK Students and Academics:
http://cds.dl.ac.uk/
Some single crystal suites have a point and click interface into the Cambridge database allowing connectivity checks, cell searches to be performed in an easy to do manner. Platon/System S is one of these style of programs which links into the CSD Quest program. While Crystals for Windows does dynamic bond-length and angle comparison of data from the Cambridge database.
Platon/System S/Pluton (by Ton Spek):
UNIX: http://www.cryst.chem.uu.nl/platon/ ftp://xraysoft.chem.uu.nl/pub/
Windows (ported by Louis Farrugia): http://www.chem.gla.ac.uk/~louis/software/
Crystals (D. Watkin, R. Cooper, et al):
http://www.xtl.ox.ac.uk/
Powder Data Conversion
Summary list at: http://www.ccp14.ac.uk/solution/powderdataconv/
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Tutorial on techniques to convert X-ray powder diffraction (Debye-Scherrer) to a synthetic digital diffractogram. |
http://www.indiana.edu/~xl10rd/XRDFilmTutorial.htm |
||
|
ConvX Windows Mass Data Conversion |
http://www.ceramics.irl.cri.nz/Convert.htm |
Philips VAX RD, ASCII X-Y, Siemens/Bruker/DiffracPlus (RAW), Philips Binary (RD, SD),Sietronics (CPI), GSAS (DAT), DBWS Based (LHPM, RIET7, Fullprof) (DAT), ScanPI (INT) |
Philips VAX RD, ASCII X-Y, Siemens/Bruker/DiffracPlus (RAW), Philips Binary (RD, SD) Sietronics (CPI), GSAS (DAT), DBWS Based (LHPM, RIET7, Fullprof) (DAT), ScanPI (INT) |
|
DLConvert |
http://www.ccp14.ac.uk/projects/dl-conv/index.htm |
Daresbury Laboratory Beamlines: 9.1 angular dispersive, 2.3 angular dispersive, 16.4 Dispersive; Binary MCA Ortec CHN, Argonne Energy Dispersive Data; XT Data |
XFIT Dat, CPI, GSAS, XY, linear interpolated data |
|
Powder v2.00 for Windows |
http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/html/software.html |
DBWS, GSAS CW, GSAS CW ESD, LHPM, Philips RD/SD binary, Philips UDF, MXP18 Binary, RIET7, Scintag, Siemens ASCII, Sietronics CPI, WPPF/Profit, Y free ascii, XY free ascii, free ascii. Line; X, XY, XYZ |
DBWS, GSAS CW, GSAS CW ESD, LHPM, Philips RD/SD binary, Philips UDF, MXP18 Binary, RIET7, Scintag, Siemens ASCII, Sietronics CPI, WPPF/Profit, Y free ascii, XY free ascii, XYZ free ascii. Line; X, XY, XYZ |
|
PowderX for Windows |
http://www.ccp14.ac.uk/tutorial/powderx/index.htm |
Mac Science ASCII, BD90 (Raw), X-Y, Rigaku (DAT), Sietronics (CPI), TsingHua Rigaku (USR) Siemens/Bruker ASCII (UXD), Siemens/Bruker Binary (RAW), Philips ASCII (UDF), Philips Binary (RD) Mac Science Binary, RIET7 (DAT), ORTEC Maestro (CHN) |
ALLHKL (POW), Sietronics (CPI), FOURYA/ XFIT/ Koalariet (XDD), Fullprof (DAT), GSAS (DAT), Rietan (INT), Simpro (DUI), X-Y (XRD), DBWS (DAT), LHPM (DAT) |
|
Winfit for Windows |
http://www.geol.uni-erlangen.de/html/software/soft.html |
Geol. Dept. Erlangen (DFA), Siemens/Bruker Diffrac V 2.1 (1 range) (RAW), (TRU), ASCII X-Y, ICDD Format (PD3), ZDS (ZDS), Software of F Nieto (CRI), Philips (UDF), Philips Binary (RD), STOE (RAW), JADE (MDI), MacDiff of Rainer Petschick (DIF), Converted RAW File (Bish, Eberl,..) (ASC), XDA Rietveld (XDA) |
Siemens/Bruker Diffrac V 2.1 (1 range) (RAW), Philips Binary (RD), ASCII X-Y, XDA Rietveld (XDA) |
ConvX Powder Diffraction Data Interconverter Interface
Structure Data Conversion and Transformation via Graphical User
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Name |
Web |
Conversion? |
Transform-ation |
HKL data |
Formats In |
Formats Out |
|
Cryscon |
http://www.shapesoftware.com |
Yes |
Yes |
Yes |
Free Format, CCDC FDAT, Shelx, CIF, DBWS, LHPM, ICSD, ORTEP, XTLVIEW, ATOMS, RIETAN, GSAS, Am Mineral, Fullprof, Vibratz |
Free Formation, CCDC FDAT, Shelx, CIF, DBWS, LHPM, ICSD, ORTEP, Rietan, GSAS, Fullprof |
|
Ortep-3 |
http://www.chem.gla.ac.uk/~louis/ortep3/ |
Yes |
No |
No |
Shelx, CIF, GX, SPF/Platon, ORTEP, CSD/CCDC FDAT, CSSR XR, Crystals, GSAS, Sybol MOL/MOL2, MDL MOL, XYZ file, Brookhaven PDB, Rietica-LHPM, Fullprof |
ORTEP, Shelx, XYZ |
|
WinGX |
http://www.chem.gla.ac.uk/~louis/wingx/ |
Yes |
Yes |
Yes |
CSSR, Shelx, Cif, CSD/CCDC FDAT, GX |
Shelx, CIF, GX, SPF/Platon, CACAO |
|
Powder Cell |
http://www.bam.de/a_v/v_1/powder/e_cell.html |
Yes |
Yes (Int Tab) |
No |
Powder Cell (CEL), Shelx, ICSD |
Powder Cell, BGMN, Shelx, Opal |
|
ICSD Web |
http://barns.ill.fr/dif/icsd/ |
Yes |
No |
No |
Inorganic Database |
ICSD, Shelx, Fullprof, GSAS Macro, Powder Cell, Lazy Pulvarix |
Structure transformation and inter-conversion using the shareware Cryscon program
Powder Diffraction Pattern Viewing and Processing
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Program |
Address |
Windows |
UNIX |
Data Formats |
|
CMPR |
http://www.ncnr.nist.gov/programs/crystallography/software/cmpr/cmpr.html |
Yes |
Yes |
BT-1, DBWS, Fullprof, LHPM, GSAS, BNL X7A, XY Data |
|
Powder Cell |
http://www.bam.de/a_v/v_1/powder/e_cell.html |
Yes |
No |
Siemens RAW, Philips UDF, XY, CPI, Riet7, APX63 |
|
Powder v 2.00 |
http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/dragoe/html/software.html |
Yes |
No |
DBWS, GSAS CW, GSAS CW ESD, LHPM, Philips RD/SD binary, Philips UDF, MXP18 Binary, RIET7, Scintag, Siemens ASCII, Sietronics CPI, WPPF/Profit, Y free ascii, XY free ascii, free ascii. Line; X, XY, XYZ |
|
Powder X |
http://www.ccp14.ac.uk/ccp/web-mirrors/powderx/Powder/ |
Yes |
No |
Mac Science ASCII, BD90 (Raw), X-Y, Rigaku (DAT), Sietronics (CPI), TsingHua Rigaku (USR) Siemens/Bruker ASCII (UXD), Siemens/Bruker Binary (RAW), Philips ASCII (UDF), Philips Binary (RD) Mac Science Binary, RIET7 (DAT), ORTEC Maestro (CHN |
|
Winfit |
http://www.geol.uni-erlangen.de/html/software/winsoft.html |
Yes |
No |
Geol. Dept. Erlangen (DFA), Siemens/Bruker Diffrac V 2.1 (1 range) (RAW), (TRU), ASCII X-Y, ICDD Format (PD3), ZDS (ZDS), Software of F Nieto (CRI), Philips (UDF), Philips Binary (RD), STOE (RAW), JADE (MDI), MacDiff of Rainer Petschick (DIF), Converted RAW File (Bish, Eberl,..) (ASC), XDA Rietveld (XDA) |
|
Winplotr |
http://www-llb.cea.fr/winplotr/winplotr.htm ftp://bali.saclay.cea.fr/pub/divers/winplotr/ |
Yes |
No |
Fullprof, GSAS, XRFIT, HRMPD G42, 6TI, G41/G61, RX, DMC/PSI, XY |
|
XFIT/Koalariet |
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm |
Yes |
No |
Riet7 DAT, CPI, XDD, XDA, XY, SCN |
The CMPR Powder Diffraction Toolkit for UNIX and Windows
Peak Finding and Peak Profiling (As of August 2000)
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Program |
Address |
Peak Finding |
Peak Profiling |
Data Formats |
|
CMPR |
http://www.ncnr.nist.gov/programs/crystallography/software/cmpr/cmpr.html |
No |
Yes |
BT-1, DBWS, Fullprof, LHPM, GSAS, BNL X7A, XY Data |
|
GSAS RAWPLOT |
ftp://ftp.lanl.gov/public/gsas/ |
No |
Yes |
GSAS Format |
|
Powder v 2.00 |
http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/dragoe/html/software.html |
Yes |
No |
DBWS, GSAS CW, GSAS CW ESD, LHPM, Philips RD/SD binary, Philips UDF, MXP18 Binary, RIET7, Scintag, Siemens ASCII, Sietronics CPI, WPPF/Profit, Y free ascii, XY free ascii, free ascii. Line; X, XY, XYZ |
|
Powder X |
http://www.ccp14.ac.uk/ccp/web-mirrors/powderx/Powder/ |
Yes |
No |
Mac Science ASCII, BD90 (Raw), X-Y, Rigaku (DAT), Sietronics (CPI), TsingHua Rigaku (USR) Siemens/Bruker ASCII (UXD), Siemens/Bruker Binary (RAW), Philips ASCII (UDF), Philips Binary (RD) Mac Science Binary, RIET7 (DAT), ORTEC Maestro (CHN |
|
Winfit |
http://www.geol.uni-erlangen.de/html/software/winsoft.html |
No |
Yes |
Geol. Dept. Erlangen (DFA), Siemens/Bruker Diffrac V 2.1 (1 range) (RAW), (TRU), ASCII X-Y, ICDD Format (PD3), ZDS (ZDS), Software of F Nieto (CRI), Philips (UDF), Philips Binary (RD), STOE (RAW), JADE (MDI), MacDiff of Rainer Petschick (DIF), Converted RAW File (Bish, Eberl,..) (ASC), XDA Rietveld (XDA) |
|
Winplotr |
http://www-llb.cea.fr/winplotr/winplotr.htm ftp://bali.saclay.cea.fr/pub/divers/winplotr/ |
Yes |
Yes |
Fullprof, GSAS, XRFIT, HRMPD G42, 6TI, G41/G61, RX, DMC/PSI, XY |
|
XFIT/Koalariet |
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm |
No |
Yes |
Riet7 DAT, CPI, XDD, XDA, XY, SCN |
a) Peak finding in PowderX for Windows and b) peak profiling in XFIT for Windows
Powder Indexing
Programs such as Ito, Dicvol and Treor have multiple downloads via the Internet. Armel Le Bail's site is given as the cited download site.
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Indexing Programs |
Download |
Within Suites |
|
Dicvol |
http://sdpd.univ-lemans.fr/ftp/dicvol91.zip |
Crysfire, Powder v 2.0, Winplotr |
|
Eflech/Index |
http://www.bgmn.de/related.html |
|
|
Fjzn |
http://www.ccp14.ac.uk/tutorial/crys/ |
Crysfire |
|
Ito |
http://sdpd.univ-lemans.fr/ftp/ito13.zip |
Crysfire, Powder v 2.0 |
|
Kohl |
http://www.ccp14.ac.uk/tutorial/crys/ |
Crysfire |
|
Lzon |
http://www.ccp14.ac.uk/tutorial/crys/ |
Crysfire |
|
Losh |
http://www.ccp14.ac.uk/tutorial/crys/ |
Crysfire |
|
Supercel |
http://www-llb.cea.fr/winplotr/winplotr.htm ftp://bali.saclay.cea.fr/pub/divers/winplotr/ |
Winplotr |
|
Taup/Powder |
ftp://hprib.lps.u-psud.fr/pub/powder/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/taupin-indexing/pub/powder/ |
Crysfire |
|
Treor |
http://sdpd.univ-lemans.fr/ftp/treor90.zip |
Crysfire, Powder v 2.0, Powder X, Winplotr |
|
Xray Scan |
http://phyhp.phy.ncku.edu.tw/~hjs/hjseng.html http://www.ccp14.ac.uk/ccp/web-mirrors/xrayscan-indexing/~hjs/hjseng.html |
Suites that link into Indexing Programs
|
Program |
Address |
Indexing Programs Linked (August 2000) |
|
CMPR |
http://www.ncnr.nist.gov/programs/crystallography/software/cmpr/cmpr.html |
Manual Indexing via interactive slide bars |
|
Crysfire |
http://www.ccp14.ac.uk/tutorial/crys/ |
Ito, Dicvol, Treor, Losh, Lzon, Kolh, Taup/Powder |
|
Powder X |
http://www.ccp14.ac.uk/ccp/web-mirrors/powderx/Powder/ |
Treor, Manual Indexing |
|
Powder V 2.00 |
http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/dragoe/html/software.html |
Ito, Dicvol, Treor |
|
Winplotr |
http://www-llb.cea.fr/winplotr/winplotr.htm ftp://bali.saclay.cea.fr/pub/divers/winplotr/ |
Dicvol, Treor, Supercell |
|
Chekcell |
http://www.ccp14.ac.uk/tutorial/lmgp/ |
Crysfire suite, Manual Indexing |
Example of Chekcell for Graphically Finding the Best Cell/Spacegroup Combination.
Spacegroup Assignment
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Non Whole Profile Fitting (based on HKLs)
|
Program |
Address |
Method |
|
Chekcell |
http://www.ccp14.ac.uk/tutorial/lmgp/ |
Graphically and automatic determination using peak list file and powder data |
|
Platon |
http://www.cryst.chem.uu.nl/platon/ |
HKL File |
|
Absen (within ORTEX and WinGX) |
http://www.nuigalway.ie/cryst/software.htm http://www.chem.gla.ac.uk/~louis/wingx/ |
HKL File |
|
International Tables |
http://www.iucr.org/iucr-top/it/ |
Manually from HKLs |
Whole Profile Lebail/Pawley methods (being guided by R factors).
Refer to Le Bail and Pawley fitting programs.
Example of running Chekcell for automatic determining optimum cell and spacegroup combinations.
Example of running Absen spacegroup assignment software within WinGX
Unit Cell Refinement
Summary list at: http://www.ccp14.ac.uk/solution/unitcellrefine/
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Program |
Address |
Can overlay Raw diffraction data |
Can use Internal Standard |
|
Celref |
http://www.ccp14.ac.uk/tutorial/lmgp/ |
Yes |
No |
|
Eracel |
http://sdpd.univ-lemans.fr/ftp/eracel.zip |
No |
No |
|
LAPOD |
http://www.ccp14.ac.uk/ccp/web-mirrors/lapod-langford/ |
No |
No |
|
LAPODS |
http://www.ccp14.ac.uk/solution/ccp/web-mirrors/powderx/lapod/ |
No |
No |
|
Powder v2.00 |
http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/dragoe/html/software.html |
No |
Yes |
|
Refcel |
ftp://img.cryst.bbk.ac.uk/pdpl/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/profil/PDPL/ |
No |
No |
|
UNITCELL |
http://www.esc.cam.ac.uk/astaff/holland/ |
No |
No |
|
Wincell |
http://fazil.rajabalee.free.fr/delphi_an.htm |
No |
No |
|
XLAT |
ftp://jgiqc.llnl.gov/ |
No |
Yes |
Example of running Celref for Windows
Example of running UNITCELL for Windows (Mac and UNIX versions available)
Full Profile Fitting (Pawley, LeBail)
Summary lists at:
Le Bail http://www.ccp14.ac.uk/solution/lebail/
Pawley http://www.ccp14.ac.uk/solution/pawley/
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Overlap by Armel Le bail can take Le Bail extracted intensity files in Shelx, Sirpow and EXPO format converting them to F, Fsq and Intensity files in Shelx format http://sdpd.univ-lemans.fr/ftp/overlap.zip
Le Bail Extraction Programs
|
Program |
Address |
Known to recycle Intensities |
|
ARIT |
http:// sdpd.univ-lemans.fr/arit.html |
|
|
BGMN |
http://www.bgmn.de |
|
|
EXPO |
http://www.ba.cnr.it/IRMEC/SirWare.html |
|
|
EXTRACT (part of XRS-82) |
http://www.kristall.ethz.ch/LFK/software/xrs/ |
|
|
Fullprof |
ftp://bali.saclay.cea.fr/pub/divers/ |
Yes |
|
GSAS |
ftp://ftp.lanl.gov/public/gsas/ |
Yes |
|
LHPM-Rietica |
ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/ |
Yes |
|
Powder Cell |
http://www.bam.de/a_v/v_1/powder/e_cell.html |
Yes |
|
Mprofil |
http://www.dl.ac.uk/CCP/CCP14/ccp/ccp14/ccp14-by-program/mprep5-mprofil5/ |
|
|
RIETAN 2000 |
http://www.nirim.go.jp/~izumi/rietan/angle_dispersive/angle_dispersive.html |
|
|
WinMprof |
http://pecdc.univ-lemans.fr/WinMProf/WinMProf.htm |
Yes |
|
XND |
ftp://old-labs.polycnrs-gre.fr/pub/xnd/ ftp://labs.polycnrs-gre.fr/pub/xnd/ |
Pawley Extraction Programs
|
Program |
Address |
Known to recycle Intensities |
|
Simpro |
http://www.uni-tuebingen.de/uni/pki/simref/simpro.html |
|
|
WPPF |
ftp://ftp.ccp14.dl.ac.uk/wdpp/WinNT/Table12b/Wppf/ ftp://ftp.ccp14.dl.ac.uk/wdpp/Win95/Table12b/Wppf/ ftp://ftp.ccp14.dl.ac.uk/wdpp/VaxVMS/Table12b/Wppf/ ftp://ftp.ccp14.dl.ac.uk/wdpp/MS-DOS/Table12b/Wppf/ ftp://ftp.ccp14.dl.ac.uk/wdpp/AlphaVMS/Table12b/Wppf/ |
Texture analysis software
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Program |
Address |
|
BEARTEX |
http://www.seismo.berkeley.edu/~wenk/beartex.htm |
|
GSAS |
ftp://ftp.lanl.gov/public/gsas/ |
|
MAUD for Java (GPL'd) |
http://www.ing.unitn.it/~luttero/ |
|
POFINT |
http://pecdc.univ-lemans.fr/pofint/pofint.htm |
|
popLA |
http://www.mst.lanl.gov/cms/poplalapp.html |
|
Symmet |
http://www.ccp14.ac.uk/ccp/web-mirrors/chalk_river_pole_figure/ |
Examples of the MAUD for Java Graphical User Interface
Single Crystal Suites
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Program |
Address |
Linked Solution Software |
Refinement |
|
Crystals |
http://www.xtl.ox.ac.uk/ |
Sir, Shelxs |
Crystals |
|
NRCVAX |
Contact Peter White: [email protected] |
Solver |
NRCVAX |
|
ORTEX |
http://www.nuigalway.ie/cryst/software.htm |
Shelxs |
Shelxl 97 |
|
Platon / System S |
http://www.cryst.chem.uu.nl/platon/ |
Sir, Shelxs, Crunch, Dirdif |
Shelxl 97 |
|
WinGX |
http://www.chem.gla.ac.uk/~louis/wingx/ |
Sir, Shelxs, Dirdif, Patsee |
Shelxl 97 |
|
Xtal (GPL'd) |
http://xtal.crystal.uwa.edu.au/ |
Crisp, Patsee |
Xtal (3 different programs) |
Examples of the WinGX graphical user interface
The SXGRAPH Graphical User Interface over Shelxl97 provided with WinGX.
Structure Solution Software Specifically for Powder Diffraction
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Freely Available Software
|
Program |
Address |
Method |
|
EXPO 2000 |
http://www.ba.cnr.it/IRMEC/SirWare_main.html |
Direct Methods and Real Space |
|
ESPOIR (GPL'd) |
http://sdpd.univ-lemans.fr/sdpd/espoir/ |
Real Space |
|
Focus |
http://www.kristall.ethz.ch/LFK/software/ |
Chemical Information, Zeolites |
|
ZEFSA II (GPL'd) |
http://www.mwdeem.chemeng.ucla.edu/zefsaII/ |
Real Space, Zeolites |
Commercially Available Software
|
Program |
Address |
Method |
|
Cerius 2 |
http://www.msi.com/life/products/cerius2/ |
Real Space |
|
WinCSD/CSD |
http://imr.chem.binghamton.edu/zavalij/CSD.html |
|
|
DIFFRACplus TOPAS |
http://www.bruker-axs.com/production/products/xrd/software/topas/ |
Real Space |
|
Endeavour |
http://www.crystalimpact.com/endeavour/ |
Real Space |
|
Dash mentioned here(?) (Druid and Mystic of old ) |
http://www.esrf.fr/info/science/highlights/1999/chemistry/powder.html |
Real Space |
Example of automatic Le Bail fitting within EXPO
Example of EXPO completing the Fourier cycling to give a solve structure
Structure Solution Using Single Crystal Software
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Program |
Address |
Method |
|
CAOS |
http://www.mlib.cnr.it/isc/caos/ |
Patterson |
|
Crisp |
http://xtal.crystal.uwa.edu.au/ |
Direct Methods |
|
Crunch |
http://chemb0b.leidenuniv.nl:80/~rag// |
Direct Methods |
|
Dirdif |
http://www-xtal.sci.kun.nl/xtal/documents/software/dirdif.html |
Patterson, Fragment |
|
Patsee |
http://www.org.chemie.uni-frankfurt.de/egert/html/patsee.html |
Fragment |
|
Shake’n’Bake (SnB) |
http://www.hwi.buffalo.edu/SnB/ |
SnB |
|
Shelxs 86/97/d |
http://shelx.uni-ac.gwdg.de/SHELX/index.html |
Direct Methods, Patterson, SnB style |
|
Sir92/97/2000 |
http://www.ba.cnr.it/IRMEC/SirWare_main.html |
Direct Methods, SnB style |
|
Solver |
Contact Peter White ([email protected]) |
Direct Methods |
|
XFPA |
Contact Frantisek Pavelcik ([email protected]) |
Patterson |
Screen images of a) Dirdif for Windows and b) Sir97 solving structures
2D to 3D molecular Model Generation
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/)
These can be helpful for fragment based search methods for real space and reciprocal space methods. Some 2D to 3D model builders are better than others. Three freely available ones are listed. Corina via a web interface is the easiest to start with.
Summary List at: http://www.ccp14.ac.uk/solution/2d_3d_model_builders/
|
Program |
Address |
Caveates |
|
CORINA |
http://www2.ccc.uni-erlangen.de/software/corina/free_struct.html |
Web Based |
|
Momo |
http://www.org.chemie.uni-frankfurt.de/egert/html/momo.html |
From the makers of Patsee |
|
Dirdif |
http://www-xtal.sci.kun.nl/xtal/documents/software/dirdif.html |
Can generate 3D models with hydrogens from 2D models |
Screen Images showing a) Generating a 2D Fragment in Corina via a Java Applet and b) viewing the resulting 3D optimised fragment in PDB format in Platon
Single Crystal Refinement programs for assisting in building up the structure
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/)
|
Program |
Address |
|
CAOS |
http://www.isc.mlib.cnr.it/caos/ |
|
Crystals |
http://www.xtl.ox.ac.uk/ |
|
NRCVAX |
Contact Peter White ([email protected]) |
|
Shelxl |
http://shelx.uni-ac.gwdg.de/SHELX/index.html |
|
Xtal (GPL’d) |
http://xtal.crystal.uwa.edu.au/ |
|
WinGX, GUI CalcOH, GUI Xhydex |
http://www.chem.gla.ac.uk/~louis/wingx/ |
Screen Image of Crystals for Windows
Rietveld structure refinement
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
|
Program |
Address |
Advertised Specialisations |
|
ARITVE |
http://sdpd.univ-lemans.fr/aritve.html |
Glasses |
|
BGMN |
http://www.bgmn.de |
Fundamental Parameters |
|
DBWS |
Contact Ray Young ([email protected]) |
|
|
DEBVIN |
ftp://ftp.cc.uniud.it/DEBVIN/ |
Polymers |
|
EXPO |
http://www.ba.cnr.it/IRMEC/SirWare_main.html |
|
|
Fullprof |
ftp://charybde.saclay.cea.fr/pub/divers/ |
General, Incommensurate, Magnetic, Combined Neutron/X-ray/Single Crystal, TOF, Fourier Map Facility via GFOUR |
|
GSAS |
ftp://ftp.lanl.gov/public/gsas/ EXP GUI Interface: http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_intro.html |
General, Magnetic, Combined Neutron/X-ray/Single Crystal, Texture, TOF, Fourier Map facility |
|
Koalariet |
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm |
Fundamental Parameters |
|
LHPM/Rietica |
ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/ |
Full GUI Interface. Has in built Bond Valence software. |
|
MAUD for Java (GPL'd) |
http://www.ing.unitn.it/~luttero/ |
Materials Analysis, Texture |
|
PREMOS/REMOS |
http://www.nirim.go.jp/~yamamoto/ |
Modulated Structures |
|
ProDD |
http://www.cus.cam.ac.uk/~jpw22/ |
TOF |
|
Profil |
ftp://img.cryst.bbk.ac.uk/pdpl/ |
|
|
Riet7/SR5 |
ftp://ftp.minerals.csiro.au/pub/xtallography/ http://www.ccp14.ac.uk/ccp/ccp14/ftp-mirror/csirominerals-anon-ftp/pub/xtallography/ |
Variable Count Time |
|
RIETAN-2000 (GPL’d) |
http://www.nirim.go.jp/~izumi/rietan/angle_dispersive/angle_dispersive.html |
TOF, maximum-entropy method (MEM) |
|
Rietquan |
http://www.ing.unitn.it/~luttero/ |
Quantitative Analysis |
|
Simref |
http://www.uni-tuebingen.de/uni/pki/ |
Incommensurate, High temperature multiple dataset refinement |
|
WinMprof |
http://pecdc.univ-lemans.fr/WinMProf/WinMProf.htm |
Le Bail fitting, In built Fourier peak finding for building up structures. |
|
XND |
ftp://old-labs.polycnrs-gre.fr/pub/xnd/ ftp://labs.polycnrs-gre.fr/pub/xnd/ |
Incommensurate, High temperature multiple datasets refinement |
|
XRS-82/DLS-76 |
http://www.kristall.ethz.ch/LFK/software/ |
Zeolites |
Screen Image of a) part of the EXPGUI Interface of GSAS and b) Rietica-LHPM Graphical User Interface
Hydrogen Placement Using Single Crystal Software
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Important to try and place hydrogens if they are present in the structure during final stages of refinement.
|
Program |
Address |
|
CAOS |
http://www.isc.mlib.cnr.it/caos/ |
|
Crystals |
http://www.xtl.ox.ac.uk/ |
|
Dirdif |
http://www-xtal.sci.kun.nl/xtal/documents/software/dirdif.html |
|
Shelxl |
http://shelx.uni-ac.gwdg.de/SHELX/index.html |
|
Xtal (GPL’d) |
http://xtal.crystal.uwa.edu.au/ |
Screen Images of a) GUI XHYDEX and b) GUI CALC-OH Provided within the WinGX Single Crystal Suite for finding of Hydrogens
Rietveld structure refinement software that is Fourier Map/Q peak Friendly
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Summary list at: http://www.ccp14.ac.uk/solution/rietveld_fourier_maps/
|
Program |
Address |
Advertised Specialisations |
|
BGMN |
http://www.bgmn.de |
Outputs Shelx FCF files that can be read by various single crystal suites |
|
EXPO |
http://www.ba.cnr.it/IRMEC/SirWare_main.html |
Has in built Fourier Map capability |
|
Fullprof |
ftp://charybde.saclay.cea.fr/pub/divers/ |
Links into the GFOUR program |
|
GSAS |
http://shelx.uni-ac.gwdg.de/SHELX/index.html EXP GUI Interface: http://www.ncnr.nist.gov/programs/crystallography/software/expgui/expgui_intro.html |
In built Fourier including the ability to output VRML based Fourier Maps. |
|
LHPM/Rietica |
ftp://ftp.ansto.gov.au/pub/physics/neutron/rietveld/Rietica_LHPM95/ |
In built Fourier Map display |
|
RIETAN-2000 (GPL’d) |
http://www.nirim.go.jp/~izumi/rietan/angle_dispersive/angle_dispersive.html |
Maximum-entropy method (MEM) for generating Fourier Maps |
|
WinMprof |
http://pecdc.univ-lemans.fr/WinMProf/WinMProf.htm |
In built Fourier peak finding for building up structures. |
Screen Image of GFOUR for Windows which interlinks with Fullprof Rietveld
Free Standing Powder and Single Crystal Fourier Map software
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Summary list at: http://www.ccp14.ac.uk/solution/rietveld_fourier_maps/
|
Program |
Address |
Caveates |
|
GFOUR for Windows |
ftp://charybde.saclay.cea.fr/pub/divers/progs_pc/fourier/ |
Wants Fullprof/GFOUR happy files to generate Maps |
|
Platon for UNIX/Windows |
http://www.cryst.chem.uu.nl/platon/ |
Wants Shelx format FCF format files to generate Maps |
|
WinGX for Windows. Also has Map viewing via Contour and Mapview |
http://www.chem.gla.ac.uk/~louis/software/ |
Wants Shelx format FCF files to generate the Fourier Map; or a WinGX format MAP file |
|
Marching Cubes 3D Fourier Map viewer |
http://mysak.umbr.cas.cz/~husakm/Public/MarchingCubeELD/MarchingCubeELD.htm |
Views WinGX, Crystals or Project XD map files |
|
FOUE (GPL'd) |
http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/ |
Converts GSAS Binary Fourier Map files into WinGX, Crystals, Project XD and ASCII formats |
Screen Image of the Mapview Fourier Map Viewing Software Provided with the WinGX Single Crystal Suite
Structure Validation (including Platon/Addsym)
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Most of these programs are made for single crystal applications but are very applicable to powder diffraction problems.
|
Program |
Address |
Caveates |
|
Valist for Windows |
ftp://ftp.ill.fr/pub/dif/valist/ |
Bond Valence Checking. Can read common file formats |
|
Valence |
http://www.ccp14.ac.uk/ccp/web-mirrors/valence/ |
Bond Valence Checking |
|
Platon for UNIX/Windows |
http://www.cryst.chem.uu.nl/platon/ |
Includes Addsym. Mandatory software to check for Missing Symmetry as well as other common problems! |
|
WinGX for Windows |
http://www.chem.gla.ac.uk/~louis/software/ |
Links to a variety of validation packages including Platon |
|
ORTEX |
http://www.nuigalway.ie/cryst/software.htm |
GUI based Void finding |
|
Crystals |
http://www.xtl.ox.ac.uk/ |
Bond length and angle checking with the Cambridge database |
Example of Addsym finding better symmetry based on "Short Communication: "P1 or P-1? Corrigendum", Acta Cryst B56 (2000) 744 from Richard E. Marsh"
1. Original Structure was published in P1 Triclinic in 1997
2. Reinterpreted by March as C2 Monoclinic in 1999
3. Found by a click of a button with Addsym to be Fdd2 Orthorhombic
Screen Image of a) original P1 Triclinic structure and b) resulting Fdd2 structure in Platon after analysis with Addsym
Crystallographic Structure Visualisation: during structure solution and refinement
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Most of these programs are made for single crystal applications but are very applicable to powder diffraction problems. They also can generate information on bond lengths, angles and local co-ordination at the click of a button.
|
Program |
Address |
Compatible File Formats |
|
Platon for UNIX/Windows |
http://www.cryst.chem.uu.nl/platon/ |
Cif, Platon SPF, Shelx INS / RES, PDB |
|
Ortep-3 / GUI WinStruplo/ WinGX for Windows |
http://www.chem.gla.ac.uk/~louis/software/ |
Shelx, CIF, GX, SPF/Platon, ORTEP, CSD/CCDC FDAT, CSSR XR, Crystals, GSAS, Sybol MOL/MOL2, MDL MOL, XYZ file, Brookhaven PDB, Rietica-LHPM, Fullprof |
|
ORTEX |
http://www.nuigalway.ie/cryst/software.htm |
Shelx INS/RES |
|
Crystals, Cameron |
http://www.xtl.ox.ac.uk/ |
Shelx INS/RES, Crystals |
|
Gretep |
http://www.ccp14.ac.uk/tutorial/lmgp/ http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ |
Shelx INS/RES, Gretep, Powder Cell, Lazy Pulvarix |
Structure Viewing in Gretep (can handle inorganics and alloys as well):
Structure Viewing in Ortep-3 (reads many file formats including LHPM, Fullprof and GSAS files)
Powder Diffraction Pattern Calculation
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
Pretty much every Rietveld program can calculate powder patterns but specialised programs may be of benefit.
|
Program |
Address |
Compatible File Formats and major features |
|
GUI Powder Cell for Windows |
http://www.bam.de/a_v/v_1/powder/e_cell.html |
Powder Cell (CEL), Shelx, ICSD. Structure transformation options. |
|
Lazy Pulvarix for Windows within WinGX |
http://www.chem.gla.ac.uk/~louis/software/ |
Formats importable into GUI WinOPTEP, then saved as Shelx. Shelx, CIF, GX, SPF/Platon, ORTEP, CSD/CCDC FDAT, CSSR XR, Crystals, GSAS, Sybol MOL/MOL2, MDL MOL, XYZ file, Brookhaven PDB, Rietica-LHPM, Fullprof |
|
Powdis and Powutl / ORTEX Suite |
http://www.nuigalway.ie/cryst/software.htm |
Shelx INS/RES, CIF |
|
GUI Poudrix for Windows |
http://www.ccp14.ac.uk/tutorial/lmgp/ http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/ |
Shelx INS/RES, Poudrix, Powder Cell, Lazy Pulvarix. Calculates anomolous dispersion correctly for synchrotron wavelengths. |
|
Lazy Pulvarix from the author, Prof. Erwin Parthe |
E-mail to [email protected] |
Lazy Pulvarix |
|
Lazy Pulvarix via the ICSD web |
http://barns.ill.fr/dif/icsd/ |
Examples of the a) Powder Cell Interface and b) Poudrix GUI Interface
Photo realistic rendering of crystal structures and Fourier contour maps
(If links are broken, refer to the CCP14 Mirrors area: http://www.ccp14.ac.uk/mirror/ or the IUCr's Sincris software list at http://www.iucr.org/sincris-top/logiciel/)
This is trivial to perform and is available via a wide variety of software. For most programs you will need the freely available Povray software (http://www.povray.org)
|
Program |
Address |
Rendering engine |
Compatible File Formats |
|
GUI Powder Cell for Windows |
http://www.bam.de/a_v/v_1/powder/e_cell.html |
Povray |
Powder Cell (CEL), Shelx, ICSD.. |
|
Ortep-3, GUI WinStruplo, WinGX |
http://www.chem.gla.ac.uk/~louis/software/ |
Raster3D and Povray |
Formats importable into GUI WinOPTEP and GUI WinStruplo. Shelx, CIF, GX, SPF/Platon, ORTEP, CSD/CCDC FDAT, CSSR XR, Crystals, GSAS, Sybol MOL/MOL2, MDL MOL, XYZ file, Brookhaven PDB, Rietica-LHPM, Fullprof. Anisotropic atoms. |
|
ORTEX |
http://www.nuigalway.ie/cryst/software.htm |
Raster3D |
Shelx INS/RES, CIF. Rendering of Movies. Anisotropic atoms. |
|
Platon |
http://www.cryst.chem.uu.nl/platon/ |
Raster3D and Povray |
Shelx INS/RES, Poudrix, Powder Cell, Lazy Pulvarix. Calculates anomolous dispersion correctly for synchrotron wavelengths. Anisotropic atoms. |
|
Xtal |
http://xtal.crystal.uwa.edu.au/ |
Lazy Pulvarix |
|
|
Marching Cubes |
http://mysak.umbr.cas.cz/~husakm/Public/MarchingCubeELD/MarchingCubeELD.htm |
Povray |
Fourier Maps: Crystals, WinGX, Project XD. Refer also to FOUE for converting GSAS Fourier Maps into Marching Cubes format |
Photorealistic Rendering a) Structures using Platon via Povray and b) Fourier Maps using Marching Cubes 3D via Povray
Miscellaneous Links
|
Site |
Address |
|
Crystallographic Nexus CD-ROM for crystallographers isolated from the internet |
http://www.unige.ch/crystal/stxnews/nexus/index.htm |
|
FreeBSD and Windows Multiboot Tutorial |
http://www.ccp14.ac.uk/solution/bsdunix/ |
|
Linux and Windows Multiboot Tutorial |
http://www.ccp14.ac.uk/solution/linux/linwin95a.html |
|
Linux for Crystallography |
http://www.ccp14.ac.uk/solution/linux/ |
|
IUCr Website and mirrors Including Crystallography World Wide and Sincris Crystallographic Software Library |
http://www.iucr.org/iucr-top/ http://www.us.iucr.org/iucr-top/ http://www.ch.iucr.org/iucr-top/ http://www.se.iucr.org/iucr-top/ http://www.ru.iucr.org/iucr-top/ http://www.fr.iucr.org/iucr-top/ http://www.il.iucr.org/iucr-top/ http://www.au.iucr.org/iucr-top/ http://www.jp.iucr.org/iucr-top/ http://www.za.iucr.org/iucr-top/ |
|
Crystallography World Wide Educational Resources (and Mirrors) |
http://www.iucr.org/cww-top/edu.index.html http://www.us.iucr.org/cww-top/edu.index.html http://www.ch.iucr.org/cww-top/edu.index.html http://www.se.iucr.org/cww-top/edu.index.html http://www.ru.iucr.org/cww-top/edu.index.html http://www.fr.iucr.org/cww-top/edu.index.html http://www.il.iucr.org/cww-top/edu.index.html http://www.au.iucr.org/cww-top/edu.index.html http://www.jp.iucr.org/cww-top/edu.index.html http://www.za.iucr.org/cww-top/edu.index.html |
|
Advanced Certificate in Powder Diffraction on the Web: Birkbeck College, University of London |
http://pd.cryst.bbk.ac.uk/pd/ |
|
Internet course: Learn how to succeed in a Structure Determination by Powder Diffractometry (SDPD) with the help of experts by the University of Maine (France) |
http://sdpd.univ-lemans.fr/course/ |
|
QTA Internet Course Learn how to Quantitatively Determine the Crystallographic Texture of materials using x-ray and neutron diffraction by D. Chateigner and A. Jouanneaux |
http://pecdc.univ-lemans.fr/qta/ |
|
Strategies in Structure Determination from Powder Data by A. Le Bail |
http://sdpd.univ-lemans.fr/iniref/tutorial/indexa.html |
Web Search Engines
|
Web Search Engine |
Address |
|
|
http://www.google.com |
|
Altavista |
http://www.altavista.com |
|
Links2Go Crystallography |
http://www.links2go.com/topic/Crystallography |
|
Inference Find |
http://www.infind.com/ |
|
EZResult |
http://www.easyresults.com/ |
|
Hotbot Web Search |
http://www.hotbot.com |
|
Multicrawl |
http://www.multicrawl.com/ |
|
Meta Crawler |
http://www.metacrawler.com/ |
|
All The Web |
http://www.alltheweb.com/ |