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

qiskit-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

supermarq

https://superstaq.readthedocs.io

pyopencap

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

erwinjr2

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

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.

pipeschrod

⚛️ PipeSchrod: An intuitive, pipeline-based Python library to define, solve, and visualize Schrödinger equation. Supports multiple potential models (Cornell, Harmonic) and solvers (Matrix, Numerov). Build quantum mechanics pipelines effortlessly using the >> operator! 🚀

pybinding

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

quantarhei

Open Quantum System Theory for Molecular Systems

qmflows

Automation of computations in quantum chemistry.

covdrugsim

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

qnet

Computer algebra package for quantum mechanics and photonic quantum networks

phaseshifts

Python-based version of the Barbieri/Van Hove phase shift calculation package for LEED/XPD modelling

auto-fox

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

pysymmetry

Python库：描述对称性并实现其在物理学中的应用

chemml

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