pyscf/pyscf

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.

Python framework for creating, editing, and running Noisy Intermediate-Scale Quantum (NISQ) circuits.

A Python library for quantum programming using Quil.

QuTiP: Quantum Toolbox in Python

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

FAIR Chemistry's library of machine learning methods for chemistry

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.