entity-crystal

macromolecular crystallography library and utilities

Public development project of the LAMMPS MD software package

Differentiable, Hardware Accelerated, Molecular Dynamics

Molsystem provides a general class for handling molecular and periodic systems

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

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

Semiempirical Extended Tight-Binding Program Package

Powerful, efficient particle trajectory analysis in scientific Python.

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