Multi-species grasslands are reservoirs of biodiversity and provide multiple ecosystem services, including fodder production and carbon sequestration. The provision of these services depends on the control exerted on the biogeochemistry and plant diversity of the system by the interplay of biotic and abiotic factors, e.g., grazing or mowing intensity. Biogeochemical models incorporate a mechanistic view of the functioning of grasslands and provide a sound basis for studying the underlying processes. However, in these models, the simulation of biogeochemical cycles is generally not coupled to simulation of plant species dynamics, which leads to considerable uncertainty about the quality of predictions. Ecological models, on the other hand, do account for biodiversity with approaches adopted from plant demography, but without linking the dynamics of plant species to the biogeochemical processes occurring at the community level, and this hampers the models&rsquo / capacity to assess resilience against abiotic stresses such as drought and nutrient limitation. While setting out the state-of-the-art developments of biogeochemical and ecological modelling, we explore and highlight the role of plant diversity in the regulation of the ecosystem processes underlying the ecosystems services provided by multi-species grasslands. An extensive literature and model survey was carried out with an emphasis on technically advanced models reconciling biogeochemistry and biodiversity, which are readily applicable to managed grasslands in temperate latitudes. We propose a roadmap of promising developments in modelling.