Bayesian Optimization of Molecules Adsorbed to Metal Surfaces
In the previous chapter, we saw how Bayesian optimization is implemented in practice by considering a diatomic molecule. Of course, there is little point in applying Bayesian optimization to such a simple system, as the full potential energy curve can be quickly calculated using simple quantum chemistry. In this chapter, we consider a more complex situation, consisting of organic molecules adsorbed to a metal surface.
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