Impressions ChemKrist-
Workshop 2013

GTECS3D

GTECS 3D: A new Program for Graphtheoretical Evaluation of extended Network Structures

As the interest in the characterization of extended, periodic network-structures grew continuously in the last decades, the need for powerful visualization and algorithmic determination of the underlying nets increased likewise. Today, programs and databases like TOPOS or RCSR support precise and comprehensible description and comparison of complex frameworks. By drawing on graph-theory and high-end visualization we present the new, straightforward program GTECS3D for this purpose, which is being created in an interdisciplinary project of chemists, mathematicians and computer scientists supported by a Seed Fund project from RWTH Aachen University. By using the established ViSTA toolkit it is possible to run GTECS3D on standard PCs as well as on powerful 3D systems. Its development is focussed on the implementation of automated, easy-to-use functions based on standard CIF input files, assuring best compatibility with the whole diversity of network structures (especially with the tremendous variety of bridging ligands).

GTECS3D version 2.0 released!

Download version 2.0 here for free.

For more information please visit the description and getting started pages. If you use our program for publications please cite as stated here.

This work was funded by the Excellence Initiative of the German federal and state governments.