Resources

Commercial software

VASP	Leigh Weston	PAW / ultrasoft pseudopotential planewave DFT code
WIEN2K	Carl Cui	Full potential linearized augmented planewave code
VASP	Leigh Weston	PAW / ultrasoft pseudopotential planewave DFT code
WIEN2K	Carl Cui	Full potential linearized augmented planewave code
DMol³	Carl Cui	All-electron / pseudopotential localized numerical basis DFT code
SIESTA	Sherif Tawfik	Pseudopotential localized numerical basis DFT code
Quantum-ESPRESSO	Xiangmei / Simone	Ultrasoft pseudopotential planewave DFT code
XCrysDen	Carl Cui	Atomic structure plotting / analysis (Unix platform)
CrystalMaker	Geoff	Atomic structure plotting (MS Windows platform)
Materials Visualizer		Visualizing interface to Materials Studio Suite (MS Windows platform)
GDIS	Carl Cui, Leigh Weston	Display and manipulation of isolated molecules and periodic systems (Unix and MS Windows platforms)
p4vasp	Leigh Weston	Visualizing interface to the VASP code (Unix and MS Windows platforms)

Useful Online Links

American Mineralogist Crystal Structure Database
This site 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 datasets from other journals.
Open Access Crystallography Database
This project provides 3D visualizations of crystal structures and morphologies to help educate future materials scientists and engineers worldwide.
WinXMorph™
WinXMorph is a free-for-educational-use program for creating realistic still or animated crystal shapes from crystallographic data.
The FactSage SGTE Alloy Database
The SGTE database is an extensive update of the previous SGSL alloy database, incorporating a large number of new published assessments and updates.