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Projects in Awesome Lists tagged with lammps

A curated list of projects in awesome lists tagged with lammps .

https://github.com/lammps/lammps

Public development project of the LAMMPS MD software package

kokkos lammps molecular-dynamics simulation

Last synced: 16 Apr 2026

https://github.com/deepmodeling/deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

ase c computational-chemistry cpp cuda deep-learning deepmd ipi jax lammps materials-science molecular-dynamics nodejs paddle potential-energy python pytorch rocm tensorflow

Last synced: 13 May 2025

https://github.com/pyiron/pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp

Last synced: 11 Mar 2026

https://github.com/mrkllntschpp/lammps-tutorials

LAMMPS tutorials for Beginners

lammps lammps-tutorials

Last synced: 04 May 2025

https://github.com/usnistgov/jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY

ai atomistic-simulations dft lammps materials-informatics md mgi pytorch quantum-computing scikit-learn tensorflow vasp

Last synced: 14 May 2025

https://github.com/jewettaij/moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

amber coarse-grained-molecular-dynamics force-fields lammps lammps-data lammps-script-creator lammps-tool molecular-dynamics molecule-builder molecule-editor open-science opls

Last synced: 21 Oct 2025

https://github.com/paduagroup/fftool

Tool to build force field input files for molecular simulation

force-field lammps molecular-dynamics packmol

Last synced: 20 Nov 2025

https://github.com/Colvars/colvars

Collective variables library for molecular simulation and analysis programs

collective-variables enhanced-sampling free-energy gromacs lammps molecular-dynamics namd simulation tinkerhp vmd

Last synced: 10 May 2025

https://github.com/abelcarreras/dynaphopy

Phonon anharmonicity analysis from molecular dynamics

anharmonicity lammps molecular-dynamics phonon phonopy vasp

Last synced: 06 Apr 2025

https://github.com/pyscal/pyscal

Python library written in C++ for calculation of local atomic structural environment

bond-order-parameters lammps molecular-dynamics nucleation order-parameters solid-state-physics steinhardt steinhardt-bond-order-parameters

Last synced: 12 Dec 2025

https://github.com/abelcarreras/phonolammps

LAMMPS interface for phonon calculations using phonopy

lammps lammps-python-interface phonon phonopy python-api

Last synced: 19 Aug 2025

https://github.com/elcorto/pwtools

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

ase cp2k cpmd kernel-regression kernel-ridge-regression lammps molecular-dynamics multivariate-regression parameter-sweep polynomial-regression postprocessing preprocessing python quantum-espresso quasi-harmonic-approximation radial-basis-function radial-distribution-function radial-pair-correlation-function sqlite

Last synced: 14 Oct 2025

https://github.com/henriasv/lammps-logfile

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

lammps

Last synced: 06 Jan 2026

https://github.com/pyiron/pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

dft gaussian lammps pyiron python vasp

Last synced: 21 Oct 2025

https://github.com/mir-group/pair_nequip_allegro

LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

gpu kokkos lammps machine-learning molecular-dynamics pytorch

Last synced: 21 Jul 2025

https://github.com/pyiron/pylammpsmpi

Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib

dask-distributed lammps lammps-python-interface mpi4py openmpi

Last synced: 13 Feb 2026

https://github.com/ecp-copa/examinimd

Molecular dynamics proxy application based on Kokkos

kokkos lammps molecular-dynamics proxy-application

Last synced: 19 Feb 2026

https://github.com/phanakata/ml_for_kirigami_design

Python package to model and to perform topology optimization for graphene kirigami using deep learning

convolutional-neural-networks deep-learning graphene lammps material-design scikit-learn tensorflow tensorflow-models topology-optimization

Last synced: 24 Oct 2025

https://github.com/costrouc/dftfit

Interatomic potential creating using DFT training data.

dft global-optimization lammps md quantum-espresso vasp

Last synced: 02 Aug 2025

https://github.com/sgsaenger/vipster

Visualization and editing of periodic molecular structure files.

atom cpmd cpp17 emscripten gui lammps molecule pwscf python quantum-espresso visualization xyz

Last synced: 10 Apr 2025

https://github.com/lammpstutorials/lammpstutorials-article

LAMMPS tutorials for both beginners and advanced users: the article

beginner-tutorial-series beginners lammps latex livecoms tutorials

Last synced: 07 Sep 2025

https://github.com/simongravelle/nmrformd

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

fair gromacs lammps molecular-dynamics nmr nmr-spectroscopy open-source python simulations

Last synced: 20 Aug 2025

https://github.com/aiidaplugins/aiida-lammps

LAMMPS plugin for AiiDA

aiida lammps plugin

Last synced: 09 Apr 2025

https://github.com/lammps/lammps-packages

Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages

lammps rpm-packages windows-installer

Last synced: 23 Apr 2025

https://github.com/simongravelle/peggenerator

Generate PEG topology for GROMACS and LAMMPS

gromacs lammps molecular-dynamics peg polyethylene-glycol python3

Last synced: 19 Apr 2025

https://github.com/mphowardlab/lammpsio

Python tools for working with LAMMPS files

lammps molecular-dynamics python

Last synced: 16 Jan 2026

https://github.com/llnl/user-eph

LAMMPS extension to capture electron-ion interaction. This is a mirror of https://gitlab.com/artuuuro/USER-EPH.

cpp electron-phonon-coupling gpu lammps molecular-dynamics

Last synced: 13 Jun 2025

https://github.com/lammps/lammps-testing

Collection of regression tests for LAMMPS MD code

continuous-integration lammps python

Last synced: 23 Apr 2025

https://github.com/akohlmey/lammps-gui

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

editor lammps molecular-dynamics-simulation visualization

Last synced: 25 Apr 2026

https://github.com/lammpstutorials/lammpstutorials-ebook

LAMMPS tutorials for both beginners and advanced users: the ebook

course ebook lammps molecular-dynamics polymer tutorial

Last synced: 07 Sep 2025

https://github.com/MDAnalysis/imd-workshop-2024

Materials for the virtual 2024 MDAnalysis IMD streaming workshop.

gromacs lammps mdanalysis namd python streaming

Last synced: 23 Apr 2025

https://github.com/lammps/lammps-plugins

Collection of LAMMPS plugins

lammps plugin

Last synced: 23 Apr 2025

https://github.com/mdanalysis/imd-workshop-2024

Materials for the virtual 2024 MDAnalysis IMD streaming workshop.

gromacs lammps mdanalysis namd python streaming

Last synced: 12 Apr 2025

https://github.com/davidefiocco/phd-thesis

Sources, data and code related to my PhD dissertation at EPFL (computer simulations of deformation of materials)

lammps lennard-jones-simulation nk-model phd-thesis physics

Last synced: 31 Jan 2026

https://github.com/simongravelle/mdanalysis-tutorial

Perform post-mortem analysis using Python and MDAnalysis

guide lammps mdanalysis molecular-dynamics tutorial

Last synced: 06 Sep 2025

https://github.com/ovitrac/pizza3

🍕 Toolkit for multiscale modeling with LAMMPS in Python 3.x. It integrates with LAMMPS-GUI and leverages Large Language Models for rapid prototyping.

food-engineering lammps lammps-python-interface lammps-script matlab-toolbox mechanics multiscale-modeling multiscale-simulation soft-matter

Last synced: 10 Mar 2026

https://github.com/simongravelle/thematic-school-soft-nanosciences-2023

LAMMPS simulations used during the 2023 thematic school

lammps molecular-dynamics school

Last synced: 26 Feb 2026

https://github.com/simongravelle/bash-tutorial

Efficiently handle multiple simulations using bash

bash lammps molecular-dynamics tutorial

Last synced: 06 Mar 2026

https://github.com/stephanmg/topo-ff

Parametrize a LAMMPS data file with a CHARMM force field

charmm force-field lammps tcl

Last synced: 30 Mar 2025

https://github.com/pjaselin/studio_lammps

Interactive dashboard-style interface to LAMMPS

education lammps molecular-dynamics plotly python r reticulate shiny shiny-server

Last synced: 30 Apr 2026

https://github.com/lammpstutorials/.github

LAMMPS tutorials for both beginners and advanced users

lammps lammps-input lammps-tutorials

Last synced: 26 Oct 2025

https://github.com/anjohan/mdtools

Some useful tools for working with LAMMPS.

lammps molecular-dynamics

Last synced: 21 Jul 2025

https://github.com/njzjz/lammps-wheel

LAMMPS unofficial Python wheels on PyPi, `pip install lammps`

cibuildwheel lammps pip pypi python wheel

Last synced: 10 Apr 2025

https://github.com/pawelgoj/cdffl-create-data-files-for-lammps-amorphous-simulations

CDFFL application creates folders with starting data with random position of the atoms in files for Lammps simulations. You only need to enter the oxide formula of the material. Useful for simulating glasses.

appium lammps python simulation tdd

Last synced: 04 May 2026

https://github.com/molssi-seamm/lammps_step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

computational-chemistry computational-materials-science lammps molssi molssi-seamm

Last synced: 02 Apr 2026

https://github.com/ankhoa1212/molecular-dynamics-simulation

This project uses LAMMPS to simulate molecular dynamics

bash-scripting cplusplus docker lammps molecular-dynamics-simulation python3

Last synced: 08 Feb 2026

https://github.com/seatonullberg/lammps-trajectory-explorer

Bokeh dashboard to visualize LAMMPS trajectory files

bokeh lammps molecular-dynamics visualization

Last synced: 02 Aug 2025

https://github.com/ankhoa1212/molecular-dynamics-simulation-and-automated-particle-detection-and-tracking

An integrated computational framework for material analysis. This contains a custom molecular dynamics simulation system using LAMMPS and an advanced particle tracking pipeline extending LodeSTAR.

bash-scripting lammps molecular-dynamics-simulation python3

Last synced: 19 May 2026

https://github.com/simongravelle/vmd-tutorial

Generate good-looking images and movies with VMD

guide lammps molecular-dynamics tutorials vmd

Last synced: 11 Nov 2025

https://github.com/reyrove/molecular-dynamics

A set of LAMMPS simulations for FCC lattice systems, including copper deposition, metal interactions, and GCMC simulations. Perfect for material science exploration!

atomicsimulations computationalmaterials computationalscience copperdeposition fccsimulations gcmc lammps lammpssimulations materialscience materialsmodeling metalinteractions moleculardynamics physicssimulations sciencesimulations simulationtools

Last synced: 11 Jan 2026

https://github.com/leojbeck/lammps_pre_post_processing

Pre and post processing scripts for running lammps simulations through slurm. Written primarily in Python and Bash

lammps lammps-input materials-science materials-studio molecular-dynamics slurm-job-scheduler

Last synced: 09 Mar 2026

https://github.com/jkrajniak/polydispers-lj-generator

A tool for generating polydisperse polymer systems for LAMMPS simulations

lammps md molecular polymer

Last synced: 24 Aug 2025

https://github.com/chazeon/lammps-docset

Offline documentation for LAMMPS

docset documentation lammps molecular-dynamics

Last synced: 09 Sep 2025

https://github.com/computational-nano-science-lab/contact_angle

Calculates Contact angle for MD simulation based Trajectories

lammps molecular-dynamics-simulation

Last synced: 02 Mar 2025

https://github.com/zyumse/m2dtools

tools for MD-based research projects

lammps molecular-dynamics

Last synced: 10 Mar 2026

https://github.com/reyrove/reyrove

Welcome to Reyrove's World — where tech, art, and innovation collide. From NFTs and web development to AI creations and molecular simulations, Reyrove is pushing the boundaries of creativity. Ready to join the revolution?

artificial-intelligence code css fortran generative-ai html javascript lammps material-design ovito programming reyrove sparrow-hawk textile-engineering

Last synced: 04 May 2026

https://github.com/voltlabs-research/centrosymmetry-parameter

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.

lammps materials-science molecular-dynamics simulations

Last synced: 09 Jun 2026

https://github.com/caefleury/pibiti-simulacoes

Simulações do projeto de iniciação científica em simulações termodinâmicas em estruturas nanomoleculares

charge graphene lammps python reaxff xyz-files

Last synced: 19 Jul 2025

https://github.com/molssi-seamm/thermal_conductivity

SEAMM step for calculating thermal conductivity

lammps seamm thermal-conductivity

Last synced: 04 Sep 2025

https://github.com/voltlabs-research/grain-segmentation

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

lammps materials-science molecular-dynamics simulations

Last synced: 08 Jun 2026

https://github.com/ldrfy/atoms_viewer

Web-based 3D molecular/atomic structure viewer. trajectory animation playback, high-quality image export, and video recording.

lammps lammps-data pdb visualization xyz

Last synced: 27 May 2026

https://github.com/njzjz/pyforce

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

cpp force lammps python

Last synced: 18 May 2026

https://github.com/xtotdam/lammps-tools

Штуки для работы с LAMMPS

lammps python

Last synced: 07 Oct 2025

https://github.com/rodyherrera/opendxa

Open Source & GPU-Accelerated Dislocation Extraction Algorithm (DXA)

dislocations dxa gpu-accelerated lammps materials-science molecular-dynamics ovito simulation

Last synced: 30 Jun 2025

https://github.com/simongravelle/lammpstutorials-old-solutions

Previous solution to the LAMMPS tutorials exercises

atomic lammps molecular-dynamics simulation

Last synced: 16 Apr 2025

https://github.com/tomosatop/apptainer-lammps

Lammps を手軽に使いたいので、Apptainer でコンテナ化

apptainer lammps nvidia-container-toolkit wsl-ubuntu

Last synced: 28 Mar 2025

https://github.com/mm-rahimi/mm-rahimi

M.Sc. ME @ University of Tehran — Non-Newtonian CFD & COMSOL (microfluidics, hemodynamics, interfacial flows)

catia cfd comsol-multiphysics ees lammps latex mathematica matlab openfoam python

Last synced: 04 May 2026

https://github.com/tomosatop/docker-lammps

Lammps を手軽に使いたかったので、サービスを作りました

cuda lammps wsl-ubuntu

Last synced: 28 Mar 2025

https://github.com/tomosatop/mpi-cluster-raspi

Ansible で lammps 用 ラズパイ mpi クラスタ環境を構築

ansible apptainer lammps openmpi raspberry-pi slurm

Last synced: 14 Apr 2026

https://github.com/c-vandenberg/lammps-tutorials

Introductory LAMMPS project based on the tutorials authored by Simon Gravelle. The tutorial topics include the simple simulation of a Lennard-Jones fluid, deformation of a carbon nanotube, and the solvation of a simple PEG molecule in water.

atomic lammps molecular-dynamics python simulation

Last synced: 24 Apr 2026