Magnetic nanoparticles and their magnetization dynamics play an important role in many applications. We focus on magnetization dynamics in large ensembles of single domain nanoparticles being characterized by either Brownian or Néel rotation mechanisms. Simulations of the respective behavior are obtained by solving advection–diffusion equations on the sphere, for which a unified computational framework is developed and investigated. This builds the basis for solving two parameter identification problems, which are formulated in the context of the chosen application, magnetic particle imaging. The functionality of the computational framework is illustrated by numerical results in the parameter identification problems either compared quantitatively or qualitatively to measured data.