sedaoturak / oc22_adsorption_energy

Notebook for calculating adsorption energy from the total energies in OC22 dataset.

Adsorption Energy from Open Catalyst Project OC22 Dataset

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.