This repository includes an example code to obtain the adsorption energies from the dataset OC22. OC22 basically includes total energies and forces of the slabs with/without adsorbates, of the relaxed structure and of the structures at each relaxation step.
To be able to calculate, adosrption energy of a specific adsorbate on a material. we need to have the energies of the slab+adsorbate, the slab and the adsorbate (or sometimes called gas). This code shows how to get the energies of the slab+adsorbate and the slab from both mapping file and trajectory files, while the energies of the adsorbates are calculated by linear combination of each adsorbate in atomic form.
References:
[1] OCP Github Page
[2] R. Tran, et.al (2023) ACS Catalysis, 13(5), 3066-3084.