#

machine-learning-ready

Here is 1 public repository matching this topic...

ankita05puri / cat-adsorption-dft

DFT study of CO adsorption on Pt(111) using GPAW + ASE. On-top vs bridge site comparison with geometry relaxation and adsorption energy analysis.

density-functional-theory computational-chemistry adsorption ase surface-science catalysis gpaw machine-learning-ready

Updated Feb 19, 2026
Python

Improve this page

Add a description, image, and links to the machine-learning-ready topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the machine-learning-ready topic, visit your repo's landing page and select "manage topics."