LAMMPS-GUI - The graphical interface for learning and running LAMMPS

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.

Calculates the centrosymmetry parameter (CSP) for each atom to detect point defects, surfaces, and dislocation cores. Useful for visualizing crystal defects in FCC and BCC metals.

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

Pattern-based structural identification plugin that matches local atomic environments against YAML-defined crystal lattices that exports OpenDXA-compatible reconstructed states

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.

Algorithms for crystal structure identification in atomistic simulations. Classifies atoms by local structural environment to detect BCC, FCC, HCP, diamond cubic, and other crystal structures. Distinguishes crystalline atoms from defects, surfaces, and disordered regions

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.

Identification of local crystalline structures using Polyhedral Template Matching

Algorithms for detects and segments grain boundaries in polycrystalline materials. Identifies individual grains, computes grain orientations, and extracts grain boundary networks from atomistic simulations.

Calculates atomic displacement vectors between reference and deformed configurations. Tracks atom movements, identifies displaced atoms, and computes displacement magnitudes for diffusion analysis.

Computes elastic strain tensors by mapping local atomic environments to reference crystal structures. Separates elastic from plastic deformation and calculates strain fields around dislocations.

Computes coordination numbers and nearest neighbor statistics for each atom. Analyzes local atomic environments and detects under/over-coordinated atoms indicating defects.

Collective variables library for molecular simulation and analysis programs

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

Public development project of the LAMMPS MD software package

Real time molecular dynamics in the browser using LAMMPS

C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphous/glassy/polymer materials.

High-performance parser & utilities for LAMMPS trajectory frames

LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials