RadonPy/RadonPy

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.

An open-source Python package for creating fast and accurate interatomic potentials.

Powerful, efficient particle trajectory analysis in scientific Python.

AI-enhanced computational chemistry

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

SchNetPack - Deep Neural Networks for Atomistic Systems

Agentic framework for computational chemistry and materials science workflows

Graph deep learning library for materials

The official sources for the RDKit library