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Collaborative Computational Project
Number 14
(CCP14)
For Single Crystal and Powder Diffraction
(Freely Available Crystallographic Software for Students and Academia)Downloads
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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
GSAS
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
Software
Restrained 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
Stereoscopes
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