The Graphical User Interface

Abstract

Kinetic Monte Carlo (KMC) is a non-deterministic computational technique for simulating atomistic motion. These simulations can be used to predict the formation of substances at the atomic level. This work describes a graphical user interface for a variant of the KMC simulation technique called Self-Learning Kinetic Monte Carlo (SLKMC) which is currently under development. We look at the SLKMC algorithm as well as the steps users take to extract useful information from the simulation data.Then we look at potential ways to enhance accuracy and productivity during the model description and analysis phases of simulations. The user interface described in this work includes support for the creation of initial condition data via mesh generation and global constant editing. It also provides improved support for simulation results analysis. Analysis features include animated 3D model visualization and statistical data representation. The architecture and implementation of software designed to carry out these enhancements is also discussed. We assess the usefulness of the implementation of the software using reviews conducted by developers and users of the SLKMC simulator. These reviews verify that the unified interface contributes to both the usefulness of the underlying simulation code and user productivity.