Top 51 quantum-chemistry open source projects

NWChem: Open Source High-Performance Computational Chemistry

Semiempirical Extended Tight-Binding Program Package

Accurate Neural Network Potential on PyTorch

Parsers and algorithms for computational chemistry logfiles

Introductions to key concepts in quantum machine learning, as well as tutorials and implementations from cutting-edge QML research.

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.

Repo of resources to help learn about quantum computing.

Notebook-integrated tools for molecular simulation and visualization

Quantum chemistry program executor and IO standardizer (QCSchema).

OpenFermion plugin to interface with the electronic structure package Psi4.

The electronic structure package for quantum computers.

Open source stochastic quantum chemistry

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

A client interface to the QCArchive Project (read-only image of QCFractal)

eXternal OPTimizer

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

Curated list of open-source quantum software projects.

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

A curated list of Python packages related to chemistry

SchNetPack - Deep Neural Networks for Atomistic Systems

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

Quantum circuits for simulations of quantum chemistry and materials.

Quantum Refinement Module

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

OpenFermion plugin to interface with the electronic structure package PySCF.

In silico chemical library engine for high-accuracy chemical property prediction

reimplementation of the DFT-D3 program

A distributed compute and database platform for quantum chemistry.

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

adcc: Seamlessly connect your program to ADC

Python API for the extended tight binding program package

quantum-dynamics-hub.github.io/libra/index.html

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

C++ based DFT program for educational purposes

Quantum Mechanical Bespoke Force Field Derivation Toolkit

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

Periodic table, physical constants, and molecule parsing for quantum chemistry.

A PyMOL plugin for visualizing vibrations in molecules and solids

Fermi quantum chemistry program

Variational Quantum Eigensolver with Fewer Qubits

Gauge-including magnetically induced currents.

Deep Tensor Neural Network

QUICK: A GPU-enabled ab intio quantum chemistry software package

Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/

Sup bois, here's my work

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)