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
The tool aims to streamline the analysis of complex diffusion processes, making it easier for materials scientists