Moldraw - A
program for representing molecules abnd crystals on a personal computer
DL
Visualize - DLV is a graphical user interface for use with a variety
of materials simulation software. Based on AVS/Express it is able to display
and edit structures periodic in both 2 (surfaces) and 3 (crystals)
dimensions.
XCrysDen crystalline- and
molecular-structure visualisation program. It also possesses some tools for
analysis of properties in reciprocal space such as interactive selection of
k-paths in the Brillouin zone for the band-structure plots, and
visualisation of Fermi surfaces
Program to read and print formatted data
written by keyword CRYAPI_OUT (properties)
Test Cases
Many test cases are available both to check the code and as an example of
CRYSTAL input decks.
Comparison of total energy data obtained for Hartree-Fock test cases
with CRYSTAL03 and CRYSTAL06 is given in the following
(see link).
A project is ongoing to set up a series of tutorials from the basic
features of CRYSTAL to advanced applications of the program. Its aim
is to give some general information about the fundamental features
of the code, but especially to provide CRYSTAL users with the practical
skill for the clever use of the program in their field of interest.
A web-based interface is available
to explore the CRYSTAL tutorials.