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Crystallography



Crystallography

Crystallography determines the arrangement of atoms in solids and is the science of crystal structure and phenomena.

Online available information resources on the chemistry and the physics of crystals.

Further information categories about related topics are listed in the navigation menu on the left side of these page.



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General Information


Characterizing Your Crystal
4 Things You Should Do Once You Have A Native Dataset. Tutorial - [e]

Crystal Structures
Mineral species and other structures with crystal structure data using the jPOWD applet - [e]

Crystallographic Teaching
Teaching Pamphlets, IUCr - [e]

Crystallographic Topology
The Topology of Crystallographic Groups and Simple Crystal Structures - [e]

Crystallography
.. and Minerals Arranged by Crystal Form - [e]

Crystallography
An Interactive Web Tutorial by Bernhard Rupp - [e]

Crystallography and Mineral Crystal Systems
An introduction - [e]

Crystallography Diagrams
- [e]

Crystallography Now
A web page dedicated to the memory of Kyparissos Stephanos (1857-1917) - [e]

Dictionary of Crystallography
... maintained by the Commission for Crystallographic Nomenclature of the International Union of Crystallography - [e]

Ewald Construction
Notes - [e]

Fourier Transform
Kevin Cowtan's Book of Fourier. A book of pictorial 2-d Fourier Transforms - [e]

Macromolecular crystallography
Scripps - [e]

Macromolecular X-ray crystallography
An Overview - [e]

Protein Crystallography Course
Macromolecular Crystallography course - lecture notes - [e]

Structure Factor Tutorial
The aim of this tutorial is to learn about structure factors, phases, symmetry, and the relationship between the structure factors and the electron density map - [e]



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Lecture Notes, Tutorials


Solid State Physics
Crystal structure; crystal Diffraction; crystal Binding; and more - [d/e]



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Partial Information


Basic Maths for Protein Crystallographers
Crystallographic equations and some consequences - [e]

Diffraction
Lecture notes: crystal diffraction - molecular and solid state physics - [d/e]

Diffraction
Lecture notes: crystal diffraction - Format: PDF - [e]



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Special Information


Single-crystal X-ray Diffraction
Fundamental Principles of Single-crystal X-ray Diffraction - [e]



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Data and Databases


American Mineralogist Crystal Structure Database
... is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasests from other journals - [e]

Cambridge Crystallographic Data Centre
CCDC is dedicated to the advancement of chemistry and crystallography for the public benefit through providing high-quality information services and software - [e]

Cambridge Structural Database
... is the central focus of the CSD System, which also comprises software for database access, structure visualisation and data analysis, and structural knowledge bases derived from the CSD - [e]

Crystal Lattice Structures
... offers a concise index of common crystal lattice structures - [e]

Crystal structure database
... an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy etc. - [e]

Crystallography Open Database
Upload data or search the database - [e]

CRYSTMET
... contains chemical, crystallographic and bibliographic data together with associated comments regarding experimental details for each study. Toth Information Systems - [e]

Group - Subgroup Relations of Space Groups
Lattice of Maximal Subgroups; Distribution of subgroups in conjugated classes; Coset decomposition for a group-subgroup pair; The splitting of the Wyckoff Positions; Minimal Supergroups of Space Groups; Supergroups of Space Groups; List of subgroups for a given k-index; List of supergroups for a given k-index; Common Subgroups of Space Groups; Common Supergroups of Two Space Groups. Bilbao Crystallographic Server - [e]

Heavy Atom Databank
HAD. Information on the preparation and characterisation of HEAVY-ATOM derivatives of protein crystals - [e]

Hermann Group
For a given group and supergroup the program HERMANN will give the representatives of the classes of conjugate subgroups based in a two step procedure through the Hermann group. Bilbao Crystallographic Server - [e]

ICSD for WWW
Inorganic Crystal Structure Database. FIZ - [e]

ICSDB
Incommensurate Structures Database. Bilbao Crystallographic Server - [e]

Incommensurate Structures Database
LAMA - [e]

International Centre for Diffraction Data
ICDD is a non-profit scientific organization dedicated to collecting, editing, publishing, and distributing powder diffraction data for the identification of crystalline materials - [e]

NIST Neutron Crystallography Resources
... contains links to various documents and software of use for crystallography, particularly for use with the BT-1 neutron powder diffractometer at NIST - [e]

PCOD
Predicted Crystallography Open Database - [e]

Representation Theory Applications
Space Groups Representations; Direct Products of Space Group Irreducible Representations; Correlations Between Representations; Point Group Tables; Site-symmetry induced representations of Space Groups. Bilbao Crystallographic Server - [e]

Solid State Theory Applications
Spectral Active Modes; Neutron Scattering Selection Rules; Primary and Secondary Modes for a Group; Pseudosymmetry Search in a Structure; Degree of Pseudosymmetry Estimation; Pseudosymmetry Search with KPLOT; Transition Paths. Bilbao Crystallographic Server - [e]

Space Groups Retrieval Tools
Generators and General Positions of Space Groups; Wyckoff Positions of Space Groups; Reflection conditions of Space Groups; Maximal Subgroups of Space Groups; Series of Maximal Isomorphic Subgroups of Space Groups; Equivalent Sets of Wyckoff Positions; Normalizers of Space Groups; The k-vector types and Brillouin zones of Space Groups. Bilbao Crystallographic Server - [e]

SPDP Database
Structure Determination from Powder Diffraction Database - [e]

Structure Utilities
Transform Unit Cells; Strain Tensor Calculation; Assignment of Wyckoff Positions; Alternative Settings for a given Crystal Structure; Equivalent Descriptions for a given Crystal Structure. Bilbao Crystallographic Server - [e]

Subperiodic Groups: Layer, Rod and Frieze Groups Retrieval Tools
Generators and General Positions of Subperiodic Groups; Wyckoff Positions of Subperiodic Groups; Maximal Subgroups of Subperiodic Groups. Bilbao Crystallographic Server - [e]



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Software and Programs


ALB Crystallography
Code collection - [e]

Aperiodic crystals
Software available for aperiodic crystals - [e]

Bilbao Crystallographic Server
Crystallographic Programs - [e]

Calidris
Solutions for electron microscopy, with an emphasis on crystallography - [e]

Cambridge Crystallographic Data Centre
CCDC is dedicated to the advancement of chemistry and crystallography for the public benefit through providing high-quality information services and software - [e]

Computational Crystallography Toolbox
... is being developed as the open source component of the PHENIX system. The goal of the PHENIX project is to advance automation of macromolecular structure determination. PHENIX depends on the cctbx, but not vice versa - [e]

CrystalDesigner
... is a MAC computer program for building, studying and visualising all kinds of crystal structures - [e]

Crystallographica
Family of crystallographic software - [e]

CSDS Software
... search and information retrieval (ConQuest), structure visualisation (Mercury CSD), statistical analysis of retrieved data (Vista), and software for database creation (PreQuest). CSD - [e]

DASH
Crystal Structure Solution from Powder Diffraction Data. CSD - [e]

Fortran codes
Crystallography Source Code Museum - [e]

GSAS
General Structure Analysis System is a comprehensive system for the refinement of structural models to both x-ray and neutron diffraction data - [e]

Jana 2000
... is a system for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data - [e]

LinGX
... attempt to provide a crystallographic GUI for several crystallographic Programs (e.g. shelxl, sir, platon, euhedral) - [e]

Mercury
... offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing - [e]

Merohedral Crystal Twinning
NIH MBI Laboratory for Structural Genomics and Proteomics - [e]

ORTEP-III
Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations - [e]

Oscail X 2005
Windows Software for Crystallography and Molecular Modelling from National University of Ireland, Galway - [e]

Platon
A large variety of standard geometrical calculations, either fully automatic or as specified in detail - [e]

SHELX
... is a set of programs for crystal structure determination from single-crystal diffraction data - [e]

Sincris
Software database for crystallography - [e]

Software database for crystallography
For all software described in SINCRIS database you will find: its name together with a very brief description; a link to its notice, when available and to recover the package when available or the address of the person in charge of distribution; Additional information such as the OS for which it has been compiled, when available - [e]

Xtal System of Crystallographic Programs
... is a reasonably comprehensive, modular suite of software oriented primarily towards small molecule crystallography - [e]



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Journals


Applied Crystallography Online
Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc.. IUCr - [e]

Biological Crystallography Online
... welcomes the submission of papers covering any aspect of structural biology, with a particular emphasis on the structures of biological macromolecules and the methods used to determine them. IUCr - [e]

Crystal Research and Technology
... is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. Wiley - [e]

Crystal Structure Communications Online
... specializes in the rapid dissemination of high-quality studies of crystal and molecular structures of interest in fields such as chemistry, biochemistry, mineralogy, pharmacology, physics and materials science. IUCr - [e]

Crystallography Reports
... publishes original papers, short communications, and reviews on different aspects of crystallography. Springer - [e]

Crystallography Reviews
... publishes English language reviews on topics in crystallography and crystal growth, covering all theoretical and applied aspects of biological, chemical, industrial, mineralogical and physical crystallography. Taylor & Francis - [e]

CrystEngComm
... has established itself as THE journal in which to publish cutting-edge crystal engineering research. RSC - [e]

Foundations of Crystallography Online
... covers theoretical and fundamental aspects of the structure of matter.. IUCr - [e]

IUCr Newsletter
Feature articles, meeting announcements and reports, information on research or other items of potential interest to crystallographers. IUCr - [e]

Journal of Chemical Crystallography
... is an international and interdisciplinary publication dedicated to the rapid dissemination of research results in the general areas of crystallography and spectroscopy. Springer - [e]

Structural Biology and Crystallization Communications
... is a rapid all-electronic journal, which provides a home for short communications on the crystallization and structure of biological macromolecules. IUCr - [e]

Structural Science Online
... publishes papers in structural chemistry and solid-state physics in which structure is the primary focus of the work reported. IUCr - [e]

Structure Reports Online
... is the IUCr's highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. IUCr - [e]

Synchrotron Radiation Online
... provides comprehensive coverage of the entire field of synchrotron radiation research including instrumentation, theory, computing and scientific applications in areas such as biology, nanoscience and materials science. IUCr - [e]



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Organisations


Australia: SCANZ
Society of Crystallographers in Australia and New Zealand - [e]

British Crystallographic Association
BCA - [e]

Commission on Aperiodic Crystals
... promotes and encourages both experimental and theoretical research on aperiodic crystals, including quasicrystals, modulated crystals, composite crystals, and polytypes - [e]

Czech and Slovak Crystallographic Association
Krystalografická spolecnost, CSCA - [cz, e]

European Crystallographic Association
ECA - [e]

France
Association Française de Cristallographie - [f]

German Crystallographic Society
Deutsche Gesellschaft für Kristallographie, DGK - [d]

International Union of Crystallography
The IUCr is a member of the International Council for Science (ICSU) and exists to serve the world community of crystallographers - [e]

Japan
The Crystallographic Society of Japan, CRSJ - [e, jp]

Mexico
La Sociedad Mexicana de Cristalografía (SMCr) - [es]

Nederlandse Vereniging voor Kristallografie
NVK - [nl]

Russian National Committee for Crystallography
RNCC unites Russian specialists in crystallography and does a lot for the development, coordination and wide information interchange on crystallography - [e, ru]

Swiss Society for Crystallography
... and its section Crystal Growth and Material Research were founded in 1968 by crystallographers, chemists, solid-state physicists and mineralogists as a common forum for interdisciplinary scientific exchange - [d, e, f]