entity-crystal

Differentiable, Hardware Accelerated, Molecular Dynamics

macromolecular crystallography library and utilities

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

Molsystem provides a general class for handling molecular and periodic systems

Public development project of the LAMMPS MD software package

Parsers and algorithms for computational chemistry logfiles

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

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

Packmol - Initial configurations for molecular dynamics simulations

Computational Crystallography Toolbox

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.