The research and development needed to achieve sustainability of African smallholder agricultural and natural systems has led to a wide array of theoretical frameworks for conceptualising socioecological processes and functions. However, there are few analytical tools for spatio-temporal empirical approaches to implement use cases, which is a prerequisite to understand the performance of smallholder farms in the real world. This study builds a multi-agent system (MAS) to operationalise the Sustainable Agricultural Intensification (SAI) theoretical framework (MASSAI). This is an essential tool for spatio-temporal simulation of farm productivity to evaluate sustainability trends into the future at fine scale of a managed plot. MASSAI evaluates dynamic nutrient transfer using smallholder nutrient monitoring functions which have been calibrated with parameters from Malawi and the region. It integrates two modules: the Environmental (EM) and Behavioural (BM) ones.•The EM assess dynamic natural nutrient inputs (sedimentation and atmospheric deposition) and outputs (leaching, erosion and gaseous loses) as a product of bioclimatic factors and land use activities.•An integrated BM assess the impact of farmer decisions which influence farm-level inputs (fertilizer, manure, biological N fixation) and outputs (crop yields and associated grain).•A use case of input subsidies, common in Africa, markedly influence fertilizer access and the impact of different policy scenarios on decision-making, crop productivity, and nutrient balance are simulated. This is of use for empirical analysis smallholder's sustainability trajectories given the pro-poor development policy support.