quantum-chemistry

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

PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Built by researchers, for research.

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

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

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

Accurate Neural Network Potential on PyTorch

Deep learning quantum Monte Carlo for electrons in real space

Parsers and algorithms for computational chemistry logfiles

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

Quantum circuits for simulations of quantum chemistry and materials.

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset