Inspired by typical methods for accessible surface calculation, we implemented a hard sphere rejection condition based on the distance to neighbors. If the adsorbate is too close to another atom of the structure, the sampling point is rejected, i.e., its energy is not calculated (or considered to be infinite). We based this distance threshold on the 𝜎 𝑖𝑗 parameter of the Lennard-Jones potential. To determine the optimal threshold, we introduced a factor 𝜇 with real values between 0 and 1, that changes the size of the hard sphere rejection condition.