ADicksonLab/AGDIFF
Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction
This project helps computational chemists and materials scientists predict the 3D shapes (molecular geometries) of molecules. You input a molecule's basic structure, and it outputs a set of likely 3D arrangements of its atoms. This is useful for researchers who need to understand how molecules behave and interact.
No commits in the last 6 months.
Use this if you need to accurately generate or predict the stable 3D conformations of various molecules for research or design purposes.
Not ideal if you need to simulate complex molecular dynamics or interactions over time, as this focuses on static geometry prediction.
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16
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Language
Python
License
MIT
Category
Last pushed
Jun 19, 2025
Commits (30d)
0
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