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The Top 10 Python Molecular Dynamics Quantum Chemistry Open Source Projects

Open source projects categorized as Python Molecular Dynamics Quantum Chemistry
Categories > Science > Molecular Dynamics
Categories > Science > Quantum Chemistry
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Schnetpack ⭐ 688
SchNetPack - Deep Neural Networks for Atomistic Systems
dependent packages 3total releases 10most recent commit 3 months agopypi schnetpack} Downloads
Molecular Design Toolkit ⭐ 131
Notebook-integrated tools for molecular simulation and visualization
most recent commit 6 years ago
Sgdml ⭐ 124
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
most recent commit 8 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
Sharc ⭐ 50
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
most recent commit 3 months ago
Isicle ⭐ 49
In silico chemical library engine for high-accuracy chemical property prediction
most recent commit 5 months ago
Aimnet ⭐ 31
Atoms In Molecules Neural Network Potential
most recent commit 4 years ago
Mdsapt ⭐ 10
SAPT energy calculator built using MDAnalysis and Psi4
most recent commit 4 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
The 2 Most Depended On Python Molecular Dynamics 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
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2latest release July 06, 2021most recent commit 4 months agopypi qc-iodata} Downloads
The 3 Latest Releases In Python Molecular Dynamics 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
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
Iodata ⭐ 108
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
dependent packages 1total releases 2latest release July 06, 2021most recent commit 4 months agopypi qc-iodata} Downloads
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