icanswim/qchem
An exploration of the state of the art in the application of data science to quantum chemistry.
This framework helps scientists and researchers in chemistry and materials science to model complex molecular systems. By combining machine learning and chemoinformatics, it takes in molecular data and outputs approximate solutions for molecular properties, bypassing the need to solve computationally intensive quantum mechanical equations. It's designed for quantum chemists, computational chemists, and materials scientists who need to quickly predict molecular behavior and properties.
Use this if you need to rapidly explore and predict the properties of molecules using advanced machine learning techniques, without being bogged down by complex quantum mechanics.
Not ideal if you require highly precise, ab initio solutions from direct quantum mechanical calculations for very simple systems, or if you're not comfortable with machine learning approaches to molecular modeling.
Stars
13
Forks
6
Language
Jupyter Notebook
License
MIT
Category
Last pushed
Dec 30, 2025
Commits (30d)
0
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