External Packages on LAMMPS Molecular Dynamics Simulator

MLMOD-PYTORCH

Mon, 01 Jan 0001 00:00:00 +0000

MLMOD-PYTORCH (author: Paul Atzberger, UC Santa Barbara) is a Python/C++ package for using machine-learning methods and data-driven modeling in LAMMPS simulations. It provides time-step integrators for dynamics and interactions using general ML model classes — neural networks, kernel regression, and others — with models trained and exported from PyTorch or other ML frameworks. It is organized as a standalone library libmlmod.so with a lightweight interface to LAMMPS via the USER-MLMOD patch, and installs via pip with pre-compiled binaries or Docker images.

MANGO-SELM

Mon, 01 Jan 0001 00:00:00 +0000

SELM (Stochastic Eulerian Lagrangian Method; author: Paul Atzberger, UC Santa Barbara) is a set of numerical methods using a mixed Eulerian description for hydrodynamic fields coupled to a Lagrangian description of coarse-grained degrees of freedom. Fluctuating hydrodynamic equations account for both hydrodynamic flow and thermal fluctuations consistent with statistical mechanics; for implicit-solvent coarse-grained models the methods capture momentum transfer through the missing solvent. It is provided as a USER-SELM package for LAMMPS implementing several thermostats (full inertial dynamics, strong coupling, overdamped/quasi-steady-state, and Lees-Edwards shear).

USER-MLIP (MTP)

Mon, 01 Jan 0001 00:00:00 +0000

USER-DEEPMD

Mon, 01 Jan 0001 00:00:00 +0000

USER-MLIP (linearized)

Mon, 01 Jan 0001 00:00:00 +0000

USER-AENET

Mon, 01 Jan 0001 00:00:00 +0000

USER-AENET (author: Hideki Mori, College of Industrial Technology, Japan) lets LAMMPS users run MD and MM simulations with ANN atomic potentials generated by aenet. The package adopts the conventional pair_style/pair_coeff formats (like EAM) for flexible use.

USER-MESO

Mon, 01 Jan 0001 00:00:00 +0000

LAMMPS Plugin Collection

Mon, 01 Jan 0001 00:00:00 +0000

With the plugin command it is possible to load additional LAMMPS styles into an executable at runtime, if compiled accordingly. The lammps-plugins repository contains source code for several external LAMMPS styles, updated for recent versions of LAMMPS and combined with a plugin loader and a CMake build system to compile them into plugins (see the repo README for the included packages). The USER-DEEPMD package can also be configured and compiled as a plugin. For more information, see the manual.