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.

163K 3K 878

geometric

Geometry optimization code that includes the TRIC coordinate system

100K 229 80

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.

76K 4 2

deepchem

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

43K 7K 2K

cclib

Parsers and algorithms for computational chemistry logfiles

43K 428 190

tblite

Light-weight tight-binding framework

39K 226 71

qrisp

Qrisp - The next generation of quantum algorithm development

29K 301 103

qcelemental

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

23K 202 79

xtb

Python API for the extended tight binding program package

21K 130 34

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

17K 231 64

dftd3

Library first implementation of the D3 dispersion correction

16K 87 38

quacc

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

10K 298 80

block2

Efficient parallel quantum chemistry DMRG in MPO formalism

10K 128 37

pyqint

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

7K 61 15

posym

Point symmetry analysis tool for theoretical chemistry objects

7K 22 6

tad-mctc

PyTorch Automatic Differentiation Utility for "tad" Projects.

7K 2 3

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

6K 210 92

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.

6K 563 139