Project 5: Dynamically interfacing machine learning and molecular mechanics (ML/MM) models for atomistic simulations
2. March 2026
We plan to develop hybrid approaches combining accurate ML potentials and fast force fields to establish dynamic ML/MM simulations of reactive systems. We will focus on the development of a hybrid and dynamic interface region for seamless integration of ML and MM models, abandoning limitations and constraints of conventional QM/MM simulations. We will use hydrogen atom transfer reactions from SIMPLAIX Phase 1 as an initial test case and expand to other systems later.
Team
Prof. Dr. Marcus Elstner
Principal Investigator (Karlsruhe Institute of Technology)
Phone: +49 721 60845705
More Information
Prof. Dr. Rebecca Wade
Principal Investigator and Deputy Scientific Director (HITS)
Phone: +49 6221 533 247
More Information
powered by Borlabs Cookie