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.

1.1M 258 73

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.

312K 3K 782

cclib

Parsers and algorithms for computational chemistry logfiles

273K 405 178

tblite

Light-weight tight-binding framework

263K 201 63

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.

155K 4 1

deepchem

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

129K 7K 2K

qcelemental

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

46K 189 74

dftd3

Library first implementation of the D3 dispersion correction

20K 81 36

geometric

Geometry optimization code that includes the TRIC coordinate system

17K 211 77

occpy

Open Computational Chemistry in C++

16K 28 6

qrisp

Qrisp - The next generation of quantum algorithm development

15K 263 75

xtb

Python API for the extended tight binding program package

10K 125 34

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

9K 215 62

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.

9K 543 137

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

9K 203 85