In Figure , we show how the resulting time series for the molecular uptake as a function of Grand Canonical Monte Carlo steps is processed by an equilibration routine using the Marginal Standard Error Rule (MSER) as implemented in the pyMSER open-source package. For each simulation, at a given temperature and pressure, an equilibrated average loading value is calculated alongside a representative uncertainty metric. We chose the uncorrelated standard deviation (uSD) as the representative uncertainty metric. We calculate it by taking the equilibrated part of the time series, as provided by the MSER method, and splitting it into chunks of length equal to the autocorrelation time t corr . Then we take the average of each (uncorrelated) chunk and calculate the standard deviation of the collection of chunk averages. . Lennard-Jones parameters describing well depths ε, well diameters σ and point charges q for molecule atoms.