AdeeshKolluru/AdsorbDiff
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
This project helps materials scientists and chemists efficiently find optimal configurations for molecules (adsorbates) attaching to surfaces. It takes a molecule's structure and a surface's composition, then predicts where the molecule will most stably bond to the surface. Researchers developing new catalysts or surface coatings can use this to explore potential material designs.
No commits in the last 6 months.
Use this if you need to rapidly explore and predict stable adsorption sites of molecules on catalyst surfaces for materials design and discovery.
Not ideal if you are looking for a general-purpose molecular dynamics simulation tool or need to model bulk material properties.
Stars
23
Forks
1
Language
Python
License
MIT
Category
Last pushed
May 09, 2024
Commits (30d)
0
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