Open-Access Crystallographic Databases

American Mineralogist Crystal Structure Database (AMCSD) Crystal structures of minerals (large)

Biological Macromolecule Crystallization Database (BMCD) Crystallization procedures for biological macromolecules (medium)

Crystallography Database Java application frontend crystal structure searches (from the COD) and display (in Jmol), large collection of data

Crystal Morphology Database (CMD)
Morphology of crystals (small)

Database of Zeolite Structures
Crystal structures of zeolites (small)

Electron Microscopy Database (EMdb)
Quantitative experimental TEM data for educational use (small)

Incommensurate Structures Database
Incommensurate structures: modulated structures and composites (small)

Linus Pauling File (LPF)
Physical properties of metals, alloys, intermetallics, and inorganics (large), in Japanese and English

Marseille Protein Crystallization Database (MPCD)
Crystallization procedures for biological macromolecules

Crystal structures of minerals (medium)

Mineralogy Database
Crystal structures of minerals (medium)

Mineral Structure Data
Crystal structures of rock-forming minerals (small)

Nano-Crystallography Database (NCD)
Crystal structures of nanometer sized crystallites (small)

Nucleic Acid Database (NDB)
Crystal and molecular structures of nucleic acids (medium)

Predicted Crystallography Open Database (PCOD)
Predicted crystal structures of organics, metal-organics, metals, alloys, intermetallics, and inorganics (very large)

Protein Data Bank (PDB)
Crystal and molecular structures of biological macromolecules (medium – large)

Reciprocal Net
Molecular structures (medium)

Wiki Crystallography Database (WCD)
Crystal structures of organics, metalorganics, minerals, inorganics, metals, alloys, and intermetallics (medium)

Crystallography Open Database (COD): Vilnius (Lithuania)LeMans and Caen (both France)Granada  (Spain), and Portland (Oregon, USA). Crystal structures of organics, metalorganics, minerals, inorganics, metals, alloys, intermetallics (very large, more than 400,000 entries)

Commercial Crystallographic Databases

Cambridge Structural Database (CSD) Crystal structures of organics and metal-organics (very large)

Inorganic Crystal Structure Database (ICSD) Crystal structures of minerals and inorganics (large)

Metals Structure Database (CRYSTMET) Crystal structures of metals, alloys, and intermetallics (large)

NIST Crystal Data Chemical, physical, and crystallographic information about inorganics, organics, and organometallics (large)

NIST Structural Database Crystal structures of metals, alloys, and intermetallics (medium – large)

NIST Surface Structure Database Surface and interface structures (small – medium)

Pearson’s Crystal Data Crystal structures of organics, metalorganics, minerals, inorganics, metals, alloys, and intermetallics (large)

Powder Diffraction File (PDF) Powder diffraction patterns of mainly inorganic crystalline materials (very large)


Table of Space Group Symbols
Space group information from the Bilbao Crystallographic Server



Draw crystal, polymer, and molecular structures

Miniature models of crystal structures

Build, display, and manipulate crystal and molecular structures

Java viewer for chemical structures in 3D with features for chemicals, crystals, materials,
and biomolecules

Mineral Web
3D display of mineral structures

Crystal structure visualization with integration of structure refinement software

Visualization of crystal morphology

3D visualization of structural models and 3D grid data such as electron/nuclear densities

Create representation surfaces from crystallographic data

Create realistic still or animated crystal shapes (morphologies) from crystallographic data

Crystal Structure Determination

Crystal structure solution from powder diffraction data

Crystal structure visualization with integrated structure determination using SHELX

Crystal structure solution and refinement from single-crystal diffraction data

Crystal structure solution and refinement from single-crystal diffraction data


Bilbao Crystallographic Server
Various crystallographic retrieval tools and utilities

Chemical Database Service (CDS)
Direct online access to a variety of chemical and crystallographic databases

Calculate the phase contrast transfer function (CTF): useful information in electron microscopy

CIF checking, editing and visualization software from the CCDC

Mineral Web
Links to visualization software

Shape Software
Crystal structure (ATOMS) and crystal morphology visualization (SHAPE),
normal-coordinate vibrational analysis (VIBRATZ), and crystallographic
conversion utility (CRYSCON)

Web electron microscopy applications software

Science Education

Crystallography on Mobile Phone
Java applet for mobile phones: simulates the symmetry environment of the 17 planar groups

Dr. Phil Fraundorf’s Mind-Quilts
A treasure trove for physics enthusiasts: mind games and ideas

EPFL Lausanne: Charge Flipping Applet
Java applet for demonstrating the charge flipping algorithm as a structure solution tool

EPFL Lausanne: e-Crystallography Course
Interactive course for the presentation of basic crystallography concepts

EPFL Lausanne: Escher Web Sketch
Java applet for creating 2D repeating patterns based on plane group symmetry

EPFL Lausanne: Learn Crystallography via Applets
List of interactive applets for presenting crystal symmetry and diffraction properties

Interactive Diffraction Tutorial
Pictorial guide to crystal structures and their Fourier transforms

Interactive Structure Factor Tutorial
Java applet for calculating the electron density map from structure factors

IUCr: Educational Resources
List of links related to crystallographic education

Kevin Cowtan’s Book of Fourier
A book of pictorial 2-d Fourier transforms, particularly relevant to X-ray crystallography

Oklahoma University: Definition of Space Groups
Tutorial on symmetry in crystallography

Nanocluster Lab
Virtual nanocluster laboratory at the University of Missouri – St. Louis

Uni Wuerzburg: Useful Links for Mineralogists
Introductory material related to crystallography and the geosciences

XML Alternatives to CIF
Website exploring alternative XML approaches to the Crystallographic Information File (CIF)

Scientific Societies

American Physical Society

Deutsche Gesellschaft für Kristallographie

International Centre for Diffraction Data

International Union of Crystallography

Materials Research Society

National Institute of Standards and Technology


Berkeley Lab
Lawrence Berkeley National Laboratory

Advanced tools for electron diffraction

NorthWest Academic Computing Consortium

Oregon Nanoscience and Microtechnologies Institutes

Portland State University

Research Corporation
A foundation for the advancement of science

Open-Access Publications

Author: Ruben Bjorge
Title“Lattice-Fringe Fingerprinting: Structural Identification of Nanocrystals
Employing High-Resolution Transmission Electron Microscopy”

Source: Master of Science Thesis, Portland State University, 2007

Authors: Philip Fraundorf, Wentao Quin, Peter Moeck, and Eric Mandell
Title“Making Sense of Nanocrystal Lattice Fringes”
Source: Journal of Applied Physics, Vol. 98 Issue 11 (2005) pp. 114308-1-114308-10

Author: Peter Moeck
Title“Structural Identification of Cubic Iron-Oxide Nanocrystal Mixtures: X-ray Powder
Diffraction Versus Quasi-Kinematic Transmission Electron Microscopy”

Source: arXiv:0804.0063

Authors: Peter Moeck and Philip Fraundorf
Title“Transmission Electron Goniometry and its Relation to Electron Tomography
for Materials Science Applications”

Source: arXiv:cond-mat/0611345 V2 14 Nov 2006

Authors: Peter Moeck and Philip Fraundorf
Title“Structural Fingerprinting in the Transmission Electron Microscope: Overview
and Opportunities to Implement Enhanced Strategies for Nanocrystal Identification”

Source: Zeitschrift für Kristallographie, Vol. 222 Issue 11 (2007) pp. 634-645.

Authors: Xiaodong Zou and Sven Hovmöller
Title“Electron Crystallography: Imaging and Single-Crystal Diffraction from Powders”
Source: Acta Crystallographica Section A, Vol. 64 (2008) pp. 149-169