Catalysts without adsorbents

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?


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

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.

Hi -

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


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