Supplementary Material for the paper : Adsorption of benzene on graphene studied by ML-accelerated ab-initio molecular dynamics simulations

DFT convergence tests, MLFF validation tests, comparison of static semi-classical and quantum mechanical results for ∆adsH and ∆adsG, mean square displacement of center of mass of benzene as function of time, MLFF MD potential energy, overlap between distributions P(Rq) computed for systems S and S+A, and substrate corrugation results for individual subsystems, and further details on TI calculations of free energy.