Quantum Chemistry Python Packages

quacc

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

pennylane

PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.

cclib

Parsers and algorithms for computational chemistry logfiles

tblite

Light-weight tight-binding framework

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.

deepchem

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

qcelemental

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

qrisp

Qrisp - The next generation of quantum algorithm development

dftd3

Library first implementation of the D3 dispersion correction

posym

Point symmetry analysis tool for theoretical chemistry objects

geometric

Geometry optimization code that includes the TRIC coordinate system

pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

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.

tad-mctc

PyTorch Automatic Differentiation Utility for "tad" Projects.

vqe-pennylane

Python toolkit for Variational Quantum Eigensolver (VQE), QPE, and QITE workflows for quantum chemistry simulations using PennyLane, supporting reproducible hybrid quantum–classical experiments, using PennyLane.

xtb

Python API for the extended tight binding program package

pytessel

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

pythtb

Python library for constructing and analyzing tight-binding models

block2

Efficient parallel quantum chemistry DMRG in MPO formalism

occpy

Open Computational Chemistry in C++

trexio

TREX I/O library

tad-dftd3

PyTorch Autodiff DFT-D3 Implementation.