Eipgen/Neural-Network-Models-for-Chemistry
A collection of Neural Network Models for chemistry
This collection of neural network models helps chemists and material scientists accurately predict the properties and behavior of molecules and materials. By inputting molecular structures or atomic configurations, users can obtain highly precise calculations for quantum chemistry, force fields, and other molecular simulations. This is designed for researchers and engineers working on molecular design, drug discovery, or materials science.
185 stars.
Use this if you need to perform advanced quantum chemistry calculations, molecular dynamics simulations, or predict molecular properties with greater accuracy than traditional methods.
Not ideal if you are looking for a general-purpose chemistry simulation software or if you prefer classical, non-ML-based computational chemistry approaches.
Stars
185
Forks
25
Language
—
License
MIT
Category
Last pushed
Feb 05, 2026
Commits (30d)
0
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