LAMMPS ReaxFF potential for Fe-H-O systems ('pair_style reax/c' with potential file ffield.reax.Fe_O_C_H and additional control and charge equilibration information). The initial force field parameters for the Fe-Fe parameters were taken from an earlier force field development project on bulk-iron metal, based on DFT-calculations on antiferromagnetic BCC and FCC. The DFT data can be found in Ref 31 of the above-mentioned manuscript. The O/H parameters were taken from the ReaxFF bulk water description. The Fe/Fe and O/H parameters were kept fixed to these initial values, whereas the Fe/O parameters were reoptimized against the quantum mechanical results presented in the above-mentioned manuscript.