MechaSuite: An Integrated Software for Chemical Reaction Mechanism Analysis and Microkinetic Modeling

[EN] We present MechaSuite, an open-source modular software suite designed to streamline the analysis of quantum-chemical reaction mechanisms. MechaSuite combines an intuitive data manager (MechaData), a molecular geometry editor (MechaEdit), and a microkinetic modeling engine (MechaKinetics). It facilitates the calculation of thermodynamic and kinetic parameters from quantum chemical outputs, the visualization and editing of molecular structures, and the simulation of complex reaction networks. This integration enables chemists to transition seamlessly from ab initio calculations to kinetic predictions in a user-friendly and efficient manner. MechaSuite is primarily implemented in Python with its high-performance 3D visualization engine written in C++ for optimal rendering and interactivity.