Molecular mechanics simulations of lattice dynamical properties of the spin crossover complex [Fe(pyrazine)][Ni(CN)4]

•Lattice dynamics of Spin crossover coordination materials are studied by molecular dynamics.•An empirical force field is built on the basis of Raman spectroscopy and nuclear inelastic scattering experiments.•The density of vibrational states can be simulated in both spin states in a fairly quantitative manner.•The low frequency part of the vibrational spectra is successfully reproduced and theextracted mechanical properties are in good agreement with the available experimental data.