A LAMMPS log reader

Groups particles into clusters based on distance cutoff or bond topology. Identifies connected components, computes cluster sizes, centers of mass, and gyration tensors .

Lightweight typed JavaScript/TypeScript wrapper around LAMMPS

The "29 Sep 2021 - Update 3" repo was cloned and the reaxFF-CHON-2019 potential has been incorporated in this repo, since the force field is not available in LAMMPS and its implementation required some changes to the energy and force descriptions.

The most comprehensive repository for simulating active polymers (LAMMPS and HOOMD-Blue)

Core C++ library providing math primitives (Vector3, Matrix3, Quaternion), spatial data structures (KD-trees, octrees), simulation cell handling, and parallel algorithms for molecular dynamics analysis. Foundation for all VOLT packages.

Loop extrusion module with LAMMPS

Modular DXA-implementation. Supports multiple lattice types and structure identification methods including PTM, CNA, and Diamond structure analysis. Identifies dislocation lines, computes Burgers vectors, constructs dislocation networks, and exports results for visualization.

anoindentation via Machine Learning Interatomic Potentials (MLIP): Quasi-Static Nanoindentation Simulations Using a Custom Conical Indenter

Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS

AutoPas accelerator implementation for LAMMPS

Identification of local crystalline structures using Polyhedral Template Matching

A suite of tools to help with molecular simulations/analysis

Computes per-atom strain tensors from atomic configurations. Calculates Green-Lagrangian strain, von Mises strain, and principal strains for deformation analysis in molecular dynamics simulations.

A bunch of C++/Python scripts/libs to read/analyse MD trajectories, especially LAMMPS.

Historic Fork of the LAMMPS Code

LAMMPS is one of the most popular Molecular Dynamic (MD) packages and is widely used in the field of physics, chemistry and materials simulation. Layered Materials Force Field (LMFF) is our expansion of the LAMMPS potential function based on the Tersoff potential and inter-layer potential (ILP) in LAMMPS. LMFF is designed to study layered materi…

Structural environment identification using ACNA

Adds Orb Model functionality to LAMMPS via Python wrapping

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