apax

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

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Combining Psi4 and Numpy for education and development.

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Manipulating VASP files with Python.

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

A distributed compute and database platform for quantum chemistry.

A collection of Nerual Network Models for chemistry

Mixed continous/categorical flow-matching model for de novo molecule generation.