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Quantum Chemistry Python Packages

Python packages with the GitHub topic quantum-chemistry. Sorted by relevance, with stars and monthly downloads.
Quantum-Accelerators
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
PennyLaneAI
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
cclib

Parsers and algorithms for computational chemistry logfiles

273K 405 178
tblite
tblite

Light-weight tight-binding framework

263K 201 63
schijioke-uche
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
deepchem

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

129K 7K 2K
MolSSI
qcelemental

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

46K 189 74
dftd3
dftd3

Library first implementation of the D3 dispersion correction

20K 81 36
leeping
geometric

Geometry optimization code that includes the TRIC coordinate system

17K 211 77
peterspackman
occpy

Open Computational Chemistry in C++

16K 28 6
eclipse-qrisp
qrisp

Qrisp - The next generation of quantum algorithm development

15K 263 75
grimme-lab
xtb

Python API for the extended tight binding program package

10K 125 34
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

9K 215 62
aiqm
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
MolSSI
qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

9K 203 85
tad-mctc
tad-mctc

PyTorch Automatic Differentiation Utility for "tad" Projects.

8K 2 2
abelcarreras
posym

Point symmetry analysis tool for theoretical chemistry objects

8K 22 5
ifilot
pyqint

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

7K 60 15
dftd3
tad-dftd3

PyTorch Autodiff DFT-D3 Implementation.

6K 25 9
pythtb
pythtb

Python library for constructing and analyzing tight-binding models

6K 20 4
block-hczhai
block2

Efficient parallel quantum chemistry DMRG in MPO formalism

5K 110 33
tad-mctc
tad-multicharge

PyTorch Autodiff Multicharge (Classical Charge Models).

5K 3 1
h-brough
quantumtuna

A streamlined quantum chemistry program for atoms and diatomics.

4K 2 0
TREX-CoE
trexio

TREX I/O library

4K 68 22
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