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 .

A modified DXA! Supports multiple structure identification methods including PTM, CNA, and Diamond structure analysis. Identifies dislocation lines, computes Burgers vectors, constructs dislocation networks, and exports results for visualization.

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

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.

AutoPas accelerator implementation for LAMMPS

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High-performance parser & utilities for LAMMPS trajectory frames

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.

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

A custom package for LAMMPS, adding a fix command for calculating forces with Python.

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

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

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.

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

Updates to the USER-DPD package in the LAMMPS MD software package.

Historic Fork of the LAMMPS Code

ARBFN: A LAMMPS extension for arbitrary externally-defined fixes. Allows the communication of one "controller" process with any number of LAMMPS instances within an MPI runtime.

Wrapper for LAMMPS simulation data into DLPack data structures