Quantum Mechanics Python Packages

quacc

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

qutip

QuTiP: Quantum Toolbox in Python

qiskit-connector

Qiskit connector is quantum computing SDK extension which is a helper for Qiskit runtime service that streamlines authentication, plan detection, and backend selection for quantum computing algorithms. using Qiskit connector intelligence Core.

openjij

OpenJij : Framework for the Ising model and QUBO.

cirq-superstaq

https://superstaq.readthedocs.io

general-superstaq

https://superstaq.readthedocs.io

torchani

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.

checks-superstaq

https://superstaq.readthedocs.io

qiskit-superstaq

https://superstaq.readthedocs.io

supermarq

https://superstaq.readthedocs.io

erwinjr2

A user friendly solver with GUI for 1D quantum problem and QCL simulation

pyopencap

An open source program for the description of metastable electronic states in molecules.

maxwellbloch

A Python package for solving the coupled Maxwell-Bloch equations describing the nonlinear propagation of near-resonant light through thermal quantised systems such as atomic vapours.

chemlib

🧪 A comprehensive chemistry library for Python.

covdrugsim

Package to automate quantum mechanical calculations and molecular dynamics simulations of covalent drugs.

pybinding

Scientific Python package for tight-binding calculations in solid state physics

qnet

Computer algebra package for quantum mechanics and photonic quantum networks

phaseshifts

Calculate elastic electron atom scattering (EEAS) phase shifts in solid materials for LEED modelling

quantarhei

Open Quantum System Theory for Molecular Systems

qmflows

Automation of computations in quantum chemistry.

chemml

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

shors-algorithm-simulation

A pure Python implementation of Shor's quantum factorisation algorithm using classical matrix operations to simulate quantum circuits. This educational project demonstrates the core concepts of Shor's algorithm without requiring quantum computing frameworks like qiskit, making it accessible for learning how the quantum algorithm works step-by-step.

auto-fox

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

quantum-correlations-visualized

Derivation, entirely by probability theory, of the correlation coefficient for a two-channel Bell test, with simulation in Ada and other languages. The Nobel Committee for Physics has banned this program. (Mirrored at https://eprb-signal-correlations.sf.net)