CO adsorption on PdAg alloys: Exploring the use of genetic algorithms and universal potentials

The universal potential MACE-MP-0 is used to find the surface composition of Pd3Ag and adsorbate structure with different CO coverages. The energy of Pd3Ag surfaces in vacuum are not accurate with MACE-MP-0, but the CO coverage patterns predicted seem reasonable.
The ACAT tools make the optimization of CO adsorption on easier to run by providing operators for the genetic algorhitm and automatic detection and analysis of adsorption sites.