Softwares

Leigh Weston
 PAW / ultrasoft pseudopotential planewave DFT code
Carl Cui
 Full potential linearized augmented planewave code
Carl Cui
 All-electron / pseudopotential localized numerical basis DFT code
Sherif Tawfik
 Pseudopotential localized numerical basis DFT code
Xiangmei Duan / Simone Piccinin
 Ultrasoft pseudopotential planewave DFT code
Robyn Hongqing Shi
 mart design tools for producing more creative and accurate graphics (MS Windows platform)
Aloysius Soon
 Powerful, full-featured software package for the visualization of scientific, engineering and analytical data (Unix and MS Windows platform)
Carl Cui
 Atomic structure plotting / analysis (Unix platform)
Geoff
 Atomic structure plotting (MS Windows platform)
Physics IT support
 Visualizing interface to Materials Studio Suite (MS Windows platform)
Carl Cui, Leigh Weston
 Display and manipulation of isolated molecules and periodic systems (Unix and MS Windows platform)
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.