Physical sciences computing · Sandia National Laboratories (US DOE)
LAMMPS
Open-source molecular dynamics simulator for materials, chemistry and soft-matter physics, developed at Sandia National Labs.
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source classical molecular dynamics code developed at Sandia National Laboratories, used to simulate particle systems ranging from solid-state materials and metals to polymers, biomolecules and coarse-grained soft matter. It scales from a laptop to large HPC clusters via MPI parallelization and GPU acceleration, and supports a wide range of interatomic potentials and force fields contributed by its research community. Users write plain-text input scripts defining the system, potentials and simulation steps, and can extend it with custom C++ packages. It is free to download and modify, maintained with US Department of Energy funding, and is one of the most widely used codes in computational materials science and chemistry research.
At a glance
| Vendor | Sandia National Laboratories (US DOE) |
|---|---|
| Pricing model | Open source + paid options |
| Free tier | Yes |
| Deployment | Self-hosted |
| Open source | Yes (GPL-2.0) |
| Best for | Computational materials scientists and chemists running large-scale atomistic molecular dynamics simulations. |
Pricing
Free and open source; developed with US Department of Energy funding.
Pricing has not been verified yet — see the vendor's site.
Features
- Classical molecular dynamics simulation
- MPI and GPU parallelization for HPC scale
- Wide range of interatomic potentials/force fields
- Extensible via custom C++ packages
- Scriptable plain-text input files
- Supports solids, liquids, polymers and biomolecules
- Active research-community contributions
Integrations
Profile last reviewed September 21, 2026