Theory Support (Software)

Prof. Dr. Klaus Hermann

Research topics

Research topics

-  DFT cluster calculations on reactions at metal oxide surfaces, catalysis, methods and program development
-  DFT simulation of spectroscopic data from free molecules and adsorbates at surfaces
-  Surface Crystallography and visualization, methods and program development
-  Crystallography of nanoparticles


In the following we list several software packages and services developed by members of the Fritz-Haber-Institut and other colleagues which are offered to the scientific community for download and use.


Balsac (Build and Analyze Lattices, Surfaces, And Clusters, by K. Hermann) allows the construction, visualization, and interactive analysis of general crystal lattices including single crystal surfaces and of finite clusters and molecules. The Surface structure gallery (by K. Hermann) shows numerous surface structures by atom ball models created with the Balsac software.

Balsac Gallery
This gallery offers example illustrations from various research projects and publications using the Balsac (and other) software. The examples of each section are listed in alphabetical order. They are meant to support visual understanding of atomic structure and to stimulate new structure research.

LEEDpat (by K. Hermann and M.A. Van Hove, HKBU Hong Kong) is designed to analyze surface symmetry which can help to interpret experimentally observed LEED spot patterns for well-ordered surfaces, especially in the presence of superlattices.


StoBe (by K. Hermann and L.G.M. Pettersson, University Stockholm) is a DFT program package to evaluate and analyze the geometric/electronic structure as well as spectroscopic and other properties of molecules and atom clusters.


oSSD (by P.R. Watson (Oregon State), M.A. Van Hove (HKBU), and K. Hermann ) collects quantitative surface structures from experimental studies published between 1974 and 2004 when all "basic" structures have been explored. The database is an open source version of the NIST SSD package, version 5, which has been discontinued and will not be updated.


Surface explorer (by K. Hermann and F. Rammer) is an interactive web tool to visualize sections of {hkl} oriented surfaces of elemental crystals. It also allows to create high quality PostScript image files of surface sections.

Further information is obtained by consulting K. Hermann

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