LAMMPS

Large-scale classical molecular dynamics simulator focused on materials modeling. Used for metals, semiconductors, polymers, soft matter, granular systems, reactive potentials, mechanical response, thermal transport, and atomistic simulation at scale.

Citation: LAMMPS. Materials science software/tool. https://www.lammps.org/

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, community usage, and common computational/experimental materials workflows.