Computational Tools

Establishing structure-property relations on a fundamental level is tightly coupled to the identification of the dominating factor that drives a certain material property – a challenge where computational support has proved as invaluable. Likewise, the increasing amount of available research data, which includes the creation of big data at synchrotron and neutron sources demands large scale processing tools. Therefore, we make use of self-written python scripts, complementing our synthetic efforts. A selection of some recent programs that are freely available from is given here.

crystITcrystal structure complexity & Information Theory
crystIT is a python-based open-source program that calculates various information measures and therewith crystal structure complexities and configurational entropy based on a crystallographic information file as input, including a dedicated option for large scale database analysis.
More information at and
C. Kaußler, G. Kieslich J. Appl. Cryst. 2021, 54, 306

RetroFitRetrofitting Metal-Organic Frameworks
RetroFit represents an easy-to-use low-cost computational framework that allows for evaluating the applicability of a certain cross linker for the use in a retrofitting experiment, reducing tedious trial-and-error experimentation.
More information at and
C. Schneider, D. Bodesheim, J. Keupp, R. Schmid, G. Kieslich Nat. Commun. 2019, 10, 4921.