quantum-chemistry

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

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.

Curated list of open-source quantum software projects.

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

A curated list of Python packages related to chemistry

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

Quantum chemistry and solid state physics software package

SchNetPack - Deep Neural Networks for Atomistic Systems

Semiempirical Extended Tight-Binding Program Package

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

NWChem: Open Source High-Performance Computational Chemistry

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

Parsers and algorithms for computational chemistry logfiles

Deep learning quantum Monte Carlo for electrons in real space

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

Directory of Fortran codes on GitHub, arranged by topic

This repo contains CUDA-Q Academic materials, including self-paced Jupyter notebook modules for building and optimizing hybrid quantum-classical algorithms using CUDA-Q.

Quantum circuits for simulations of quantum chemistry and materials.

Qrisp - The next generation of quantum algorithm development