LAMMPS

LAMMPS is an open-source software specialized for large-scale parallel computing in classical molecular dynamics (MD) simulations. Developed by Sandia National Laboratories, it supports a wide range of material systems, including nanomaterials, polymers, metals, semiconductors, and fluids. By utilizing MPI-based parallel computing and GPU acceleration, it enables efficient analysis of large-scale systems while offering a variety of potential functions and integration capabilities with external software. It also supports automation through a Python interface and hybrid simulations with first-principles calculations, making it widely used in research and development across materials science, chemistry, and the biomedical fields.