Hi everyone:

Recently I would like to calculate the Dangling-bond for a slab model.

I would like to know if pymatgen can calculate the Dangling-bond for a slab model without DFT calculation?

Hi @Slame, what exactly would you like to calculate about this dangling bond?

If you know the exact ion locations, you could calculate angles, distances, etc.

But if you want to calculate some energetic value, or where ions might relax you would need to perform some type of calculation outside pymatgen, like a DFT calculation for example.