deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
calphy
A Python library and command line interface for automated free energy calculations
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
lindemann
lindemann is a python package to calculate the Lindemann index of a lammps trajectory
https://github.com/kevinshen56714/emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
pyscal
pyscal: A python module for structural analysis of atomic environments - Published in JOSS (2019)
moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
https://github.com/abelcarreras/dynaphopy
Phonon anharmonicity analysis from molecular dynamics
https://github.com/m3g/complexmixtures.jl
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
nmrformd
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
https://github.com/radonpy/radonpy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
https://github.com/mphowardlab/lammpsio
Python tools for working with LAMMPS files
colvars
Collective variables library for molecular simulation and analysis programs
lasp2interface
Interface for on-the-fly training of Machine Learning Interaction Potentials
https://github.com/paduagroup/fftool
Tool to build force field input files for molecular simulation
https://github.com/autopas/lammps-autopas
AutoPas accelerator implementation for LAMMPS
https://github.com/simantalahkar/lammpskit
lammpskit is a Python toolkit for post-processing and analyzing molecular dynamics (MD) simulations with LAMMPS. Its modular data processing and analysis functions are broadly applicable to scientific computing, data engineering, and machine learning workflows involving time series or semi-structured data.
jlhpy
Contains input files and workflows underlying J. L. Hörmann, C. (刘宸旭) Liu, Y. (孟永钢) Meng, and L. Pastewka, “Molecular simulations of sliding on SDS surfactant films,” The Journal of Chemical Physics, vol. 158, no. 24, p. 244703, Jun. 2023, doi: 10.1063/5.0153397. as well as an installable Python package jlhpy.
https://github.com/akohlmey/lammps-gui
LAMMPS-GUI - The graphical interface for learning and running LAMMPS
https://github.com/pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -