To further enhance performance, we adapted the code for both the standard SANDER and the Message Passing Interface (MPI) enabled SANDER.MPI. In this configuration, SANDER manages conventional MD (cMD) calculations, accelerated through MPI, while the ML/MM module is responsible for the MLIP inference. The MLIP inference is conducted separately on graphics processing units (GPU), which significantly accelerates overall processing. During SANDER's calls to the ML/MM interface, inference jobs are dispatched to the GPU, allowing asynchronous computing: cMD calculations occur on CPU cores, while MLIP inference takes place on GPU (see Scheme 1).