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Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

Schnetpack ⭐ 688

SchNetPack - Deep Neural Networks for Atomistic Systems

Best Of Atomistic Machine Learning ⭐ 203

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Molecular Design Toolkit ⭐ 131

Notebook-integrated tools for molecular simulation and visualization

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

In silico chemical library engine for high-accuracy chemical property prediction

Libra Code ⭐ 41

Atoms In Molecules Neural Network Potential

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

SAPT energy calculator built using MDAnalysis and Psi4

Create, use, and analyze machine learning potentials within the many-body expansion framework.

Related Searches

Python Molecular Dynamics (230)

Python Quantum Chemistry (130)

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