Studying 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.
- Categories and Subject Descriptors (according to ACM CCS)
- Computer Graphics-Applications
- J.2.4 [Computer Applications]
- Physical Sciences and Engineering-Chemistry I.3.8 [Computing Methodologies]
ASJC Scopus subject areas
- Computer Graphics and Computer-Aided Design