Prof. Davide M. Proserpio and Dr. Eugeny Alexandrov conducted a three days’ workshop on ToposPro at the Laboratory of Modelcular Simulation of École Polytechnique Fédérale de Lausanne EPFL Valais Wallis (Sion, Switzerland).
The head of the Laboratory Prof. Smit Berend was workshop’s organizer. The workshop goal was to introduce the Laboratory team to ToposPro tools for topological analysis of atomic and molecular structures of crystal matters. On May 17, 2017, Prof. Proserpio presented a comprehensive report on the history of topological analysis methods. On May 18-19, Prof. Proserpio and Dr. Alexandrov held a mini practical course on working in ToposPro and a detailed discussion of specific examples of structures’ analysis. In the course of discussions, the following areas of further cooperation were prioritized:
topological analysis and prediction of properties (mechanical and adsorption) of imidazolate frameworks and rod-packing metal-organic frameworks;
geometric and topological analysis of void spaces in porous metal-organic networks;
terms’ elaboration for search of similar metal-organic networks in big databases.