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The Top 15 Python Machine Learning Quantum Chemistry Open Source Projects

Open source projects categorized as Python Machine Learning Quantum Chemistry
Categories > Machine Learning > Machine Learning
Categories > Science > Quantum Chemistry
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
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10most recent commit 3 months agopypi schnetpack} 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
Delfta ⭐ 82
Δ-QML for medicinal chemistry
most recent commit a year ago
Alchemy ⭐ 69
most recent commit 5 years ago
Dtnn ⭐ 52
Deep Tensor Neural Network
most recent commit 7 years ago
Kallisto ⭐ 50
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
dependent packages 2total releases 9most recent commit 7 months agopypi kallisto} Downloads
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27most recent commit 5 years agopypi soaplite} Downloads
Aqml ⭐ 14
Amons-based quantum machine learning for quantum chemistry
most recent commit 2 years ago
Swan ⭐ 13
Statistical models to predict new materials
most recent commit a year ago
Hotpot ⭐ 11
A python package designed to communicate among various chemical and materials calculational tools
total releases 18most recent commit 6 months ago
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5most recent commit 9 months ago
Quantumpdb ⭐ 7
Workflow for generate a database of proteins with quantum properties
most recent commit 3 months ago
Pysirc ⭐ 5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
most recent commit 3 years ago
The 4 Most Depended On Python Machine Learning Quantum Chemistry Open Source Projects
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
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
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27latest release April 03, 2019most recent commit 5 years agopypi soaplite} Downloads
The 6 Latest Releases In Python Machine Learning Quantum Chemistry Open Source Projects
Hotpot ⭐ 11
A python package designed to communicate among various chemical and materials calculational tools
total releases 18latest release October 04, 2023most recent commit 6 months ago
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
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
Mbgdml ⭐ 8
Create, use, and analyze machine learning potentials within the many-body expansion framework.
total releases 5latest release December 12, 2022most recent commit 9 months ago
Soaplite ⭐ 31
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
dependent packages 1total releases 27latest release April 03, 2019most recent commit 5 years agopypi soaplite} Downloads
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