chemtrain-deploy: A parallel and scalable framework for machine learning potentials in million-atom MD simulations
chemtrain-deploy is a framework that lets users deploy trained machine learning potentials (MLPs) in large-scale molecular dynamics (MD) simulations using LAMMPS. It achieves this by exporting models, creating a plugin to integrate them into MD software, and efficiently evaluating the model on multiple GPUs. This enables high-performance simulations of millions of atoms.