Hi! I’m trying to calculate the adsorption energies of each oxide in OC22. I was able to reach the total energies through train, val-id and val-ood lmdb files in “IS2RE-total” dataset. However, I couldn’t figure out how to reach the reference energies of the slabs (no absorbates) and the absorbates. I saw several topics here regarding how to calculate the adsorption energy for OC22 but I couldn’t see how to reach these reference energies through which files. I’d appreciate if you help with this.
I think I figure this calculation out.
Here is a notebook I prepared for this if anyone needs it.
Notebook for adsorption energy calculation from OC22