Atomistic simulations are an invaluable tool for gaining mechanistic and structural insight into chemical systems, including solid materials 1 , interfaces 2,3 , liquids or even complex biological systems like the SARS-CoV-2 virus . They are also becoming increasingly important in the design of new materials and drugs . In many ways, the prototypical atomistic simulation is a Molecular Dynamics (MD) trajectory, which propagates the atomic coordinates of a system in time, starting from some initial conditions. MD simulations are extremely common, both by themselves and as part of more elaborate sampling procedures like parallel tempering or metadynamics.