Beketayev, KenesWeber, G. H.Haranczyk, M.Bremer, P.-T.Hlawitschka, M.Hamann, B.H. Hauser, H. Pfister, and J. J. van Wijk2014-02-212014-02-2120111467-8659https://doi.org/10.1111/j.1467-8659.2011.01915.xStudying transformation in a chemical system by considering its energy as a function of coordinates of the system's components provides insight and changes our understanding of this process. Currently, a lack of effective visualization techniques for high-dimensional energy functions limits chemists to plot energy with respect to one or two coordinates at a time. In some complex systems, developing a comprehensive understanding requires new visualization techniques that show relationships between all coordinates at the same time. We propose a new visualization technique that combines concepts from topological analysis, multi-dimensional scaling, and graph layout to enable the analysis of energy functions for a wide range of molecular structures. We demonstrate our technique by studying the energy function of a dimer of formic and acetic acids and a LTA zeolite structure, in which we consider diffusion of methane.J.2.4 [Computer Applications]Physical Sciences and EngineeringChemistryI.3.8 [Computing Methodologies]Computer GraphicsApplications