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The Top 23 Python Quantum Chemistry Open Source Projects

Open source projects categorized as Python Quantum Chemistry
Categories > Science > Quantum Chemistry
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756most recent commit 3 months agopypi deepchem} Downloads
Pennylane ⭐ 2,022
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
dependent packages 54total releases 46most recent commit 3 months agopypi PennyLane} Downloads
Pyscf ⭐ 1,061
Python module for quantum chemistry
most recent commit 3 months ago
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Psi4 ⭐ 875
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
most recent commit 3 months ago
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10most recent commit 3 months agopypi schnetpack} Downloads
Torchani ⭐ 411
Accurate Neural Network Potential on PyTorch
dependent packages 4total releases 21most recent commit 5 months agopypi torchani} Downloads
Deepqmc ⭐ 308
Deep learning quantum Monte Carlo for electrons in real space
total releases 11most recent commit 5 months ago
Cclib ⭐ 293
Parsers and algorithms for computational chemistry logfiles
dependent packages 1total releases 8most recent commit 3 months ago
Qcengine ⭐ 141
Quantum chemistry program executor and IO standardizer (QCSchema).
dependent packages 4total releases 40most recent commit 6 months agopypi qcengine} Downloads
Quacc ⭐ 137
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
total releases 27most recent commit a day ago
Qcfractal ⭐ 135
A distributed compute and database platform for quantum chemistry.
dependent packages 2total releases 30most recent commit 3 months agopypi qcportal} Downloads
Basis_set_exchange ⭐ 133
A repository for quantum chemistry basis sets
dependent packages 8total releases 41most recent commit 4 months agopypi basis-set-exchange} Downloads
Molecular Design Toolkit ⭐ 131
Notebook-integrated tools for molecular simulation and visualization
most recent commit 6 years ago
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45most recent commit 5 months agopypi qcelemental} Downloads
Geometric ⭐ 125
Geometry optimization code that includes the TRIC coordinate system
dependent packages 4total releases 18most recent commit 3 months agopypi geometric} Downloads
Sgdml ⭐ 124
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
most recent commit 8 months ago
Nabladft ⭐ 117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
most recent commit 4 months ago
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2most recent commit 4 months agopypi qc-iodata} Downloads
Qubekit ⭐ 85
Quantum Mechanical Bespoke Force Field Derivation Toolkit
total releases 22most recent commit 9 months ago
Delfta ⭐ 82
Δ-QML for medicinal chemistry
most recent commit a year ago
Xtb Python ⭐ 81
Python API for the extended tight binding program package
total releases 2most recent commit a year ago
Aqme ⭐ 73
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
total releases 21most recent commit 6 months ago
The 10 Most Depended On Python Quantum Chemistry Open Source Projects
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45latest release October 26, 2023most recent commit 5 months agopypi qcelemental} Downloads
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Basis_set_exchange ⭐ 133
A repository for quantum chemistry basis sets
dependent packages 8total releases 41latest release May 16, 2023most recent commit 4 months agopypi basis-set-exchange} Downloads
Torchani ⭐ 411
Accurate Neural Network Potential on PyTorch
dependent packages 4total releases 21latest release November 14, 2023most recent commit 5 months agopypi torchani} Downloads
Qcengine ⭐ 141
Quantum chemistry program executor and IO standardizer (QCSchema).
dependent packages 4total releases 40latest release October 31, 2023most recent commit 6 months agopypi qcengine} Downloads
Geometric ⭐ 125
Geometry optimization code that includes the TRIC coordinate system
dependent packages 4total releases 18latest release October 12, 2022most recent commit 3 months agopypi geometric} Downloads
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10latest release September 29, 2023most recent commit 3 months agopypi schnetpack} Downloads
Qcfractal ⭐ 135
A distributed compute and database platform for quantum chemistry.
dependent packages 2total releases 30latest release November 29, 2023most recent commit 3 months agopypi qcportal} Downloads
Kallisto ⭐ 50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
dependent packages 2total releases 9latest release September 14, 2023most recent commit 7 months agopypi kallisto} Downloads
The 10 Latest Releases In Python Quantum Chemistry Open Source Projects
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Qcfractal ⭐ 135
A distributed compute and database platform for quantum chemistry.
dependent packages 2total releases 30latest release November 29, 2023most recent commit 3 months agopypi qcportal} Downloads
Deepqmc ⭐ 308
Deep learning quantum Monte Carlo for electrons in real space
total releases 11latest release November 20, 2023most recent commit 5 months ago
Torchani ⭐ 411
Accurate Neural Network Potential on PyTorch
dependent packages 4total releases 21latest release November 14, 2023most recent commit 5 months agopypi torchani} Downloads
Qcengine ⭐ 141
Quantum chemistry program executor and IO standardizer (QCSchema).
dependent packages 4total releases 40latest release October 31, 2023most recent commit 6 months agopypi qcengine} Downloads
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45latest release October 26, 2023most recent commit 5 months agopypi qcelemental} Downloads
Chemcloud Client ⭐ 10
Python client for TeraChem Cloud
dependent packages 1total releases 8latest release October 21, 2023most recent commit 5 months agopypi chemcloud} Downloads
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