Investigating surface adsorption is a crucial process in understanding electrode behavior and heterogeneous catalysis. Surface adsorption is a complex process involving molecules attaching to a material's top layer, encompassing both physical and chemical reactions. DFT calculations can be utilized in examining preferred surface facets, along with adsorption are too small can suffer from inadequate descriptions of the atomic relaxation around the defect site(s) and their impact on the host electronic structure. Second, simulating charged point defects using a periodic basis set will introduce spurious interactions between the defect and its periodic images, and finite-size corrections are needed to account for this effect. Furthermore, if one is interested in more quantitatively calculating the electronic and optical behavior of defects, more expensive methods like hybrid functionals (e.g. HSE06 ) that can describe charge localization better than conventional workhorse exchange-correlation functionals like PBE or SCAN are required to accurately capture the electronic structure of the defect, 120 leading to even higher computational costs. Additionally, since many defects exhibit nontrivial spin configurations, there is usually no guarantee that the ground-state electronic configuration is achieved, and multiple calculations with different initial conditions might be required. Addressing all of these challenges simultaneously is not feasible given current computational approaches and resources. As such, we have focused on developing a flexible workflow with two requirements in mind: