Project 5: Dynamically interfacing machine learning and molecular mechanics (ML/MM) models for atomistic simulations
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
T.T.-Prof. Dr. Pascal Friederich
Lead Principal Investigator (Karlsruhe Institute of Technology)
Phone: +49 721 60844764
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Prof. Dr. Marcus Elstner
Co-Principal Investigator (Karlsruhe Institute of Technology)
Phone: +49 721 60845705
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Prof. Frauke Gräter
Co-Principal Investigator (Max Planck Institute for Polymer Research, Mainz)
Phone: +49 (0)6131 379 180
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