Quantum Mechanics Python Packages

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.

quacc

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

general-superstaq

https://superstaq.readthedocs.io

cirq-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

erwinjr2

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

supermarq

https://superstaq.readthedocs.io

chemlib

🧪 A comprehensive chemistry library for Python.

pyopencap

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

qorbit

QOrbit: High-performance numerical/quantum simulation toolkit

phaseshifts

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

qmflows

This library tackles the construction and efficient execution of computational chemistry workflows

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.

pybinding

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

chemml

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

nlesc-cat

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

quantarhei

Open Quantum System Theory for Molecular Systems

auto-fox

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

qnet

Computer algebra package for quantum mechanics and photonic quantum networks

qmmd

:zap: A package to automate quantum mechanical calculations and molecular dynamics simulations of drugs.