Preprint
Sep 2026
ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations
ReaxKit is presented, a modular Python toolkit for preparing, parsing, analyzing, and managing ReaxFF molecular dynamics simulations, using a separation-of-concerns architecture that distinguishes engine-specific input/output handling, canonical domain data models, scientific analysis, workflow orchestration, presentat...
Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan et al.
· 1 citation