Catalysts without adsorbents

1

Hello, first of all thank you for the database,I did not find a link to download only catalysts without adsorbents, can you provide it?

2

Hi!

Clean catalyst systems without adsorbates can be found here. Specifically this download link.

3

Hello, thank you very much for your help. I have downloaded relaxed_slab, but I can’t find relaxed_slab_energy. May I ask how to get relaxed_slab_energy? Thank you very much for your help.

4

Hi -

The relaxed slab energy is the final frame in those downloaded slabs. i.e. -

import ase.io

traj = ase.io.read("randomXXXX.traj", ":")  # reads the full trajectory
relaxed_energy = traj[-1].get_potential_energy() # extracts the energy of the last, relaxed frame