mechanismscan

mechanismscan is a command-line tool designed for analyzing and visualizing the diffusion mechanisms of materials. It assists researchers in understanding how atoms or molecules move within a material's lattice structure by simulating and analyzing diffusion pathways. The software takes input data, often in the form of atomic trajectories from molecular dynamics simulations or ab initio calculations, and processes this information to identify and characterize diffusion events.

Key functionalities of mechanismsScan include the identification of saddle points, which represent the energy barriers that must be overcome for diffusion to occur. It can also calculate the jump lengths and directions of diffusing species. By visualizing these pathways, users can gain insights into the dominant diffusion mechanisms, such as vacancy-mediated diffusion or interstitial diffusion.

The tool aims to streamline the analysis of complex diffusion processes, making it easier for materials scientists and physicists to study phenomena like ion conductivity in batteries, defect migration in semiconductors, and solute diffusion in alloys. Its output can be used to refine theoretical models, predict material properties, and guide the design of new materials with desired diffusion characteristics. The underlying algorithms are based on established computational materials science techniques for analyzing atomic motion.