Data related to the molecular dynamics simulations reported in the manuscript "The role of dynamics in heterogeneous catalysis: surface diffusivity and N2 decomposition on Fe(111)" - Inputs of the MD simulations of surface morphology and dynamics (LAMMPS) - Inputs of the OPES simulations for N2 adsorption and dissociation (LAMMPS+PLUMED) - MD outputs: trajectory files - Code for analysis and post-processed data - Jupyter notebook to reproduce the pictures reported in the manuscript