SurfinPES: Performing automated analysis of activation strain, energy decomposition, and reaction force

Abstract

AbstractAnalyzing activation strain, energy decomposition, and reaction force models is crucial for studying chemical reactivity and gaining quantitative insights into the factors that control energy barriers. However, manually preparing and processing the necessary data can be challenging and prone to errors. To address this issue, we introduce SurfinPES, a Python‐based module in Eyringpy that automates data extraction and processing for these analyses. SurfinPES also allows monitoring of the evolution of primitive properties (geometrical and electronic) along the reaction coordinate. The module is user‐friendly with a simple input format, making it accessible to any user in the field of computational chemistry.