Surface Adsorption Skill

This skill provides tools for calculating adsorption energies ($E_{ads}$) of molecules on crystalline surfaces using Machine Learning Interatomic Potentials (MLIPs).

Goal

To calculate the adsorption energy for a given adsorbate-surface combination, defined as:

$$E_{ads} = E_{adsorbate+slab} - E_{slab} - E_{adsorbate}$$

where:

• $E_{adsorbate+slab}$ is the total energy of the adsorbate adsorbed on the surface
• $E_{slab}$ is the energy of the clean slab
• $E_{adsorbate}$ is the energy of the isolated adsorbate molecule

The skill uses MatCalc's AdsorptionCalc to automate the full workflow: bulk relaxation, slab generation, adsorbate relaxation, site identification, and energy calculations.

Prerequisites