lammps

Public development project of the LAMMPS MD software package

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

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

LAMMPS tutorials for Beginners

This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/jarvis-tools

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

LAMMPS inputs and data files

Collective variables library for molecular simulation and analysis programs

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Tool to build force field input files for molecular simulation

Phonon anharmonicity analysis from molecular dynamics

LAMMPS tutorials for both beginners and advanced users

a python package for the interfacial analysis of molecular simulations

Software Suite for Advanced General Ensemble Simulations

LAMMPS interface for phonon calculations using phonopy

Gromacs to Lammps simulation converter

A Python library and command line interface for automated free energy calculations

A project (and object) for storing, manipulating, and converting molecular mechanics data.

A toolkit featured artificial intelligence × ab initio for computational chemistry research.