Zuhal Cakir

icon indicating a website link https://zuhal.xyz/en/

icon company Purdue University icon location West Lafayette, IN icon location Ph.D. student at Purdue University @GreeleyGroup - Computational catalyst modeling and material discovery for energy application

Results 2 issues of Zuhal Cakir

analysis/adsorption.py add_adsorbate is not working

1 comment

**Describe the bug** add_adsorbate function is not working properly. **To Reproduce** Steps to reproduce the behavior: atoms = read(contcar) pym_slab = pym_ase.get_structure(atoms) mol = molecule('N2') pym_mol = Molecule(species=[atom.symbol for atom...

Options for Not Expanding Abbreviated Structures During Prediction

2 comment

For my specific use case, I am interested in predicting the graphs without expanding the abbreviated structures. I have been trying to understand the code and the sequence of operations...