Collaborative Computational Project Number 14


For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)


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Methods, Problems and Solutions

2D to 3D Model Builders and Molecular Modelling Software, Starting Links
Software potentially useful for Fragment based structure solving software such as DIRDIF and PATSEE

Anharmonic Modelling Software
List of available Software for Modelling of Amorphous Materials
Anharmonic Thermal Refinement Software
List of available software that can perform Anharmonic Thermal Refinement Software
Automatic Divergence Slits (ADS) and Rietveld Analysis
Includes talk about the intensity correction algorithms presently used that are most likely just an approximation. Plus discussion on using Cubic In2O3 as a Reference Material for powder diffraction.
Possible binders for powder diffraction samples and affixing powders to zero background plates

Bond Valence Software
Available software and resources for performing Bond Valence Calculations
Bond Length and Bond Angle Calculation
Available Software for Bond Length and Bond Angle Calculation
Bond Length and Bond Angle Tables
Books, references and resources relating to Tables of Common Bond Length Values
BSD UNIX for Crystallography
Information primarily about using the BSD for PC based operating systems as secure crystallographic servers.
Calibration standards for Powder Diffraction
At present mainly discussing Silver Behenate as a low to medium angle calibration standard for powder diffraction
CCD Control and CCD Processing Software for Crystallography
List of available "indepedent" software to control CCD instruments and process/crunch the CCD data in various ways
Colour Blindness / Colour Deficient Vision / Colour Impaired Vision and Colours for Crystallographic Software
Available Resources relevant to Colour Safe Web Pages (and thus hopefully optional display modes in future Crystallographic software) for Colour Blindness / Colour Deficient Vision / Colour Impaired Vision.
Combined X-ray / Neutron Rietveld Refinement
Hints on Combined X-ray / Neutron Rietveld Refinement with the focus being on TOF Neutrons being used.
Crystallographic Client Computer and Operating System - Recommendations
Recommendations for powder diffraction and small molecule crystallography.
Data Conversion for Powder Diffraction
Available Software for Powder Diffraction Data Conversion / Interconversion
Dislocations: Can we calculate dislocation density from X ray diffraction?
Discussion on the above topic
Disorder, Single Crystal Structure Refinement and effects of Resolution
Discussion on the above topic
Environment Variables for Crystallographic Programs
Useful if on the move or installing programs around the place. Many programs like Platon and WinGX will only work at their optimal if all the environment variables are defined properly.
Face Indexing Absorption Correction and viewing of Crystals
Including face indexing algorithms/methods as a possible effective replacement for present non-rigourous empirical absorption, psi-scan based and DIFABS style approaches for absorption correction, and viewing the Crystal Shape.
Frequently asked Questions Rietveld List
List of frequenly asked questions and available answers from the Rietveld Mailing list
Film for X-ray diffraction applications
Sources/brands of X-ray Film for Gandolfi, Precession and Weissenberg applications
Fortran Resources: Scientific Fortran Links and Creating GNU G77 Fortran Compiler compatible Dynamic Arrays
Resources and examples relating to creating Dynamic Arrays (Automatic Arrays/Dynamic Memory Allocation) that will compiled on G77. As well as looking into effects and problem solving when increasing static arrays. Links to other Fortran resources on the CCP14 site and beyond. Included are links to relevant scientific fortran resources including interfacing C and Fortran, free compilers and other specialist scientific programming resources.
Guinier Camera Digital Data
Discussion of Obtaining Digital Data From Guinier Camera Film
Bob von Dreele and Allen Larson's GSAS and GSAS Hints/Resources
Hamilton R-factor Test
Discussion on the above topic
Hard Copy Graphs to Data
List of Programs for Converting Hard Copy Graphs and Plots back to Data (digitization / digitisation of paper copies)
High Temperature powder diffraction standards
Reference powders for XRD temperature calibration
hkl Dependent Peak Asymmetry
Discussions on handling hkl dependent peak asymmetry within Rietveld software
Image Plate Software
Available Software for Integrating Intensities From Image Plates
Incommensurate Structure Software
Available Software for handling Incommensurate Structures
Indexing Software for Powders
Available Software for Powder Diffraction Indexing Including Publication Reference List
Also includes: Extracts from the 1957 M. Buerger Zeit. Krist. Paper on "Reduced Cells" (Including scanned images of Tables 2, 3 and 4 with comments/corrections by Ross Angel)
Also includes: Criteria for recognising the Best Cell from Powder Indexing and Hints on Recognising Pathologically Nasty Cells
International Tables Diagrams - Origin of the origin
Origin of the origin in the International Tables Diagrams
LeBail Method for Intensity Extraction
Links to History, Software and Implementation
Linux / UNIX for Crystallography
Information primarily about using Linux for PC based operating systems as secure crystallographic servers.
Low Temperature Standards for checking cryostats/low temperature chambers

LeBail Method for Intensity Extraction
Links to History, Software and Implementation
Mass absorption coefficients : Resources for estimating them.
Resources for estimating linear absorption coefficients/mass attenuation coefficients
Microabsorption/Phase Contrast Correction
Discussion of Microabsorption/Phase Contrast Correction for Powder Diffraction - including References
Molecular Model Building Kits and Links
Manual building of Crystallographic and molecular models
Multi Boot PC: Tricks on creating a Multi Boot PC with more than 4 operating Systems
Getting around the 4 Primary Partition Limit on a single disk using the freely available Ranish Partition Manager (PRM) and the GUI based Extended Operating System Loader (XOSL)
Neutron Scattering Lengths
Including information on Neutron Scattering Lengths vs. Lambda
OCR'ing software (Optical Character Recognition) that actually works
List of Programs for OCR'ing software (Optical Character Recognition) that actually works reliably, can be demo'd/evaluated and is reasonably priced
OS Portable Graphical User Interfaces (GUIs) for Crystallographic Applications
Examples of creating OS Portable Graphical User Interfaces (GUIs) for Crystallographic Applications including wxWindows, Tcl/Tk and Java
Pawley Method
Background and list of software using Pawley Method for Intensity Extraction
PBC Software
List of PBC (periodic bond chains in crystal structures) Analysis Software
Print-on-Demand / Publish-on-Demand book publishing
A potential alternative to conventional rip-off publishers who price academic and crystallographic books at obscenely and unreasonably high prices
PDF, High Q Powder diffraction Analysis Software
Available Software for High Q Powder Diffraction Analysis for PDF/Local Order Determination
Peak Find/Profiling Software for Powder Diffraction
Available Software for Peak Find/Profiling Software for Powder Diffraction Data
Pole Figure Analysis Software
Available software for Pole Figure and Texture Analysis. Includes software that performs single peak and whole pattern methods; neutron and X-ray.
Polyhedral Volume Calculations
Available Software that Performs Polyhedral Volume Calculations
Powder Diffraction Data Visualisation
Available software for Powder Diffraction Data Visualisation. Includes software that will display multiple patterns, do back subtraction, alpha-2 stripping, smoothing, combine/merging/averaging of datasets and other functions.
Powder Diffraction File Summing, Normalization and Generation of ESDs
Advice on summing multiple powder diffraction files, normalizing the data to look like a fixed count time datafile, and generating the resulting ESDs on each data point.
Powder Diffraction: Mounting Samples in Powder X-ray Diffraction
Describes the nuances of various powder packing methods for X-ray diffraction
Structure Solution from Powder Diffraction
List of software for solving structures from powder diffraction dat (SDPD)
Literature References relating to Optimium Data Collection Strategies for Powder X-ray Diffraction

Powder Diffraction Structure Solution Pathways
A hopefully growing area showing possible pathways in solving strutures from powder diffraction data with an emphasis on trying to use real examples and real data.
Protein Crystallography Software/Macromolecular Crystallographic Software Starting links
For when small molecule software becomes too small.
Quantitative Clay Soil Analysis
Comments giving hints on Quantitative Clay Soil Analysis
Quantitive Phase Analysis and Amorphous Content

Quantitative Analysis using the Rietveld method and Overall temperature factor refinement
Hints relating to Overall temperature factor refinement and Quantitative Rietveld Phase Analysis using Powder Diffraction
Reciprocal Space - Why?
Discussion on why Reciprocal Space is used in Crystallography
Resolution in powder diffraction
"delta d / d" vs "FWHM(Q) vs Q"
Rietveld Refinement Software
List of available Rietveld Refinement SoftwareRestrained Rietveld Refinement of Organics
Some suggestions and hints mainly based around using Crystals to perform DLS (Distance Least Squares) and to generate lists of retraints commands: following their input into GSAS or Fullprof
Rietveld and Rietveld ESD Literature
Literature References relating to ESDs, Probable Error and Rietveld Analysis
R and fit factors for Rietveld Analysis, Refining on R-Bragg, and Powder Calibration Standards for INEL PSD (Position Sensitive Detector)
Discussion and references from the Rietveld Mailing List. There is an additional page on Errors and Rietveld R Factors
Rietveld programs that have the ability to generate and view electron density Fourier Contour maps
This includes free standing programs that can generate and view Fourier Maps if given the correction input files.
Scattering Factors
Discussion on Scattering Factors and Scattering Factor resources
Search-Match Phase Identification Software
Available Software for Search-Match Phase Identification of Powder Diffraction Data
Single crystal HKL data conversion to Pseudo-powder diffraction data
List of available software for converting single crystal HKL files to Pseudo-powder patterns.(hkl2powder)
Single Crystal Structure Solution Software relevant to Chemical Crystallography

Single Crystal Structure Refinement Software relevant to Chemical Crystallography

Single Crystal Suites linking to multiple programs relevant to Chemical Crystallography

Spacegroup and Structure Transformation Software
Available Software for performing Spacegroup and Structure Transformation
Special Crystallographic Characters in Word
Hints on inserting Special Crystallographic Characters in MS-Word (e.g., p-1, p-4, etc)
Spray Drying and Preferred Orientation
Discussion on Spray Drying for minimizing Preferred Orientation in Packed Powders
Information for Obtaining 3D Stereo Viewing Glasses/Stereoscopes
Structure Conversion and Transformation
Available Software for Crystal Structure Conversion, Transformation and Interconversion
Structure Drawing and Visualisation
Available Software for Structure Drawing and Visualisation
Crystal growing as well as Crystallography Links for Schools and Students
Links and resources concentrating primarily on crystal growing as well as crystallographic resources for pre-university students interested in crystallography.
TOF (Time of Flight) Neutron Diffraction Resources and Code
Programs, and hints of coding in TOF Neutron capability into programs
Twinning Resources for Single Crystal Diffraction
List of programs and resources on the internet to assist with helping sort out single crystal twinning problems.
Predicting in advance the Rietveld scale factor S for a TOF powder pattern
Discussion on Rietveld method Scale Factors on the Rietveld Mailing List
Unit Cell Refinement of Powder Diffraction Data
Available Software for Unit Cell Refinement of Powder Diffraction Data
Variable Count Time (VCT) Data Collection for Powder Diffraction
Discussions and resources based around Variable Count Time (VCT) Data Collection
WAP (Wireless Application Protocol) for Crystallography and Science
Using WAP for Crystallgraphic and Scientific applications. Example given is providing Synchrotron Beam Status to WAP enabled Mobile Phones
Windows NT 4 as part of a Multi Boot PC
Tips, tricks and pitfalls for installing WinNT 4 based around Ranish partition manager to create/edit partitions
Wine Windows Emulator for Linux to run Crystallographic Windows Programs
Tips, tricks and pitfalls for compiling and installing the Wine Windows emulator on Linux. Examples and tricks on installing a variety of crystallographic Windows programs to run under Linux.
Diffraction X-ray Tube Life and References
Discussion of X-ray Tube life, glass vs ceramic tubes and references for learning about X-ray tubes
Zero shift vs sample offset
Discussion of Zero shift vs sample offset
If you have any queries or comments, please feel free to contact the CCP14