Public development project of the LAMMPS MD software package

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

SchNetPack - Deep Neural Networks for Atomistic Systems

Molsystem provides a general class for handling molecular and periodic systems

macromolecular crystallography library and utilities

Differentiable, Hardware Accelerated, Molecular Dynamics

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

Powerful, efficient particle trajectory analysis in scientific Python.

Semiempirical Extended Tight-Binding Program Package

NequIP is a code for building E(3)-equivariant interatomic potentials

Python module for quantum chemistry

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Parsers and algorithms for computational chemistry logfiles

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

Computational Crystallography Toolbox

Packmol - Initial configurations for molecular dynamics simulations