🔁 Convert crystal structures to LAMMPS data files with ease, handling topology, force fields, and proton release for complex inorganic systems.
🔄 Visualize OVITO/LAMMPS dumps in Blender 3.6 with per-frame updates using vertex instancing for smooth viewport playback and real-time feedback.
A deep learning package for many-body potential energy representation and molecular dynamics
Interfaces for atomistic simulation codes and workflows
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib
A project (and object) for storing, manipulating, and converting molecular mechanics data.
LAMMPS-GUI - The graphical interface for learning and running LAMMPS
Public development project of the LAMMPS MD software package
Collective variables library for molecular simulation and analysis programs
This project uses LAMMPS to simulate molecular dynamics
A Python library and command line interface for automated free energy calculations
The next-generation platform designed for high-performance research teams and enthusiastic materials scientists!
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
Algorithms for detects and segments grain boundaries in polycrystalline materials. Identifies individual grains, computes grain orientations, and extracts grain boundary networks from atomistic simulations.
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.
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.
Log LAMMPS Reader is a high-performance Rust library and Python extension for reading LAMMPS log files and converting them into DataFrames using the Polars library. This project leverages PyO3 to create a Python module that interfaces with Rust code, ensuring both speed and efficiency.
VSCODE extension for language support of LAMMPS scripts
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