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
lasp2interface
Interface for on-the-fly training of Machine Learning Interaction Potentials
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.