ankita05puri / cat-adsorption-dft Star 1 Code Issues Pull requests Periodic DFT workflow (GPAW + ASE) for surface slab modeling and site-dependent adsorption energetics on Pt(111).density-functional-theorycomputational-chemistryadsorptionasesurface-sciencecatalysisgpawmachine-learning-ready Updated Mar 11, 2026Python