Because high-throughput screening is performed on the scale of hundreds of thousands or even millions of structures, there is a need for faster computational methods to predict the materials' properties, to be able to analyze larger and larger databases. In the field of adsorption, several measures have been proposed in order to study the performance of a material for the adsorption of a specific guest molecule. The most accurate, but also the most computationally expensive one, is the Grand Canonical Monte Carlo (GCMC) simulation.