LAMMPSNew

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a Sandia-led open-source code for classical molecular dynamics and many-body particle simulation. It spans models from atomic and coarse-grained to continuum, and ships a very large library of interatomic potentials (pair, many-body, ReaxFF, ML-IAP, etc.) plus tight coupling to Python and workflow tools.

Because it is fast, extensible and widely validated, LAMMPS is both the everyday workhorse for materials/chemistry/biomolecular MD and a frequent ground-truth baseline for training and evaluating machine-learned interatomic potentials (MLIPs).