Quantum Chemistry Python Packages

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.

341K 3K 819

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.

158K 4 1

qcelemental

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

59K 196 75

deepchem

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

51K 7K 2K

geometric

Geometry optimization code that includes the TRIC coordinate system

45K 217 80

tblite

Light-weight tight-binding framework

42K 211 66

cclib

Parsers and algorithms for computational chemistry logfiles

35K 412 182

xtb

Python API for the extended tight binding program package

30K 129 34

qrisp

Qrisp - The next generation of quantum algorithm development

28K 279 88

quacc

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

17K 269 74

dftd3

Library first implementation of the D3 dispersion correction

12K 85 36

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.

10K 548 139