COMPUTATIONAL RESOURCES
Available softwareName |
Person(s) to look for |
Description |
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 / Simone |
Ultrasoft pseudopotential planewave DFT code |
|
Carl Cui |
Atomic structure plotting / analysis (Well suited for WIEN2K, PWscf, FHI98md, VASP and more) (Unix platform) |
|
Geoff |
Atomic structure plotting (MS Windows platform) |
|
Visualizing interface to Materials Studio Suite (MS Windows platform) |
||
Carl Cui, Leigh Wetson |
Display and manipulation of isolated molecules and periodic systems (Unix and MS Windows platform) |
|
Leigh Wetson |
Visualizing interface to the VASP code (Unix and MS Windows platform) |
|
Aloysius |
Powerful,
full-featured software package for the visualization of scientific,
engineering and analytical data (Unix and MS Windows platform) |
|
Robyn |
Smart design tools for producing more creative and accurate graphics (MS Windows platform) |
|
Physics IT support |
High-level
language and interactive environment that enables you to perform
computationally intensive tasks faster than with traditional
programming languages |
|
Physics IT support |
A
numeric and symbolic computational engine, graphics system, programming
language, documentation system, and advanced connectivity to other
applications |
|
Physics IT support |
A WYSIWYG 2D plotting tool for the X Window system |
|
Physics IT support |
Command-line driven interactive data and function plotting utility | |
Physics IT support |
Software for data analysis, visualization, and cross-platform application development |
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 datasests from other journals. The
database is maintained under the care of the Mineralogical Society of
America and the Mineralogical Association of Canada, and financed by
the National Science Foundation.
Open Access Crystallography Database
The goal of this project is to provide 3D visualizations of crystal
structures and morphologies in order to help educating future materials
scientists and engineers worldwide. This website is also used for
research purposes by the Nanocrystallography Group and in class room
demonstrations of introductory materials science and engineering
courses at Portland State University (PSU). All collected data are
freely available over the internet.
WinXMorphTM
WinXMorph is a free-for-educational-use
program for Windows 2000, XP with which realistic still or animated
crystal shapes (morphologies) are created from crystallographic data
(metric, (hkl) - Miller indices and central distances) as input and
*.wrl (VRML V2.0 utf8) files as output, that can be inserted on web
pages (see the publications in J. Appl. Cryst. 2005 and J.Appl. Cryst. 2007 )
Wulffman
Wulffman is a program for interactively examining the Wulff shapes of crystals with specified symmetries. The Wulff shape
is the shape that possesses the lowest surface energy for a fixed
volume, and hence represents the ideal shape that the crystal would
take in the absence of other constraints. For a periodic crystal, i.e.,
one that can be generated by periodic repetition of a simple unit cell , the Wulff shape must be consistent with the crystallographic point group
symmetry of the underlying crystal. The point group is simply the set
of all point isometries (rotations, roto-inversions, and reflections)
that leave the environment around a point unchanged. In the most
general case, the Wulff shape will be a convex polyhedron whose faces
(facets) correspond to crystal planes that are low in energy.
The FactSage SGTE alloy database (Collection of other databases)
The SGTE database is an extensive new update (2004) of the previous
SGSL (1991) alloy database. 78 elements are included in this
database.From among these elements, there are some 300 completely
assessed binary alloy systems (ca. 155 in the old SGSL database)
together with about 120 ternary and higher-order systems (ca. 70 in the
old SGSL database) for which assessed parameters are available for
phases of practical relevance. The systems now incorporate 177
different solution phases (64 in SGSL) and 588 stoichiometric
intermetallic compound phases (263 in SGSL). A large number of new
published assessments, some amendments and some updates are now
incorporated in this significantly upgraded general alloy database. The
database is intended to provide a sound basis for calculations relating
to the production, heat treatment, constitution, and application of a
wide range of alloy types. All the assessed binary systems included in
the SGTE alloy database are described over all ranges of composition
and temperature, i.e. the assessed data provide a good description of
the complete phase diagrams and thermodynamic properties for the binary
alloy systems concerned.