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.

一种用于三维分子生成和优化的几何完备扩散生成模型（发表于《自然-通讯化学》）

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