Method and device for determining bonds in particle trajectories

The present disclosure relates to a method (100) for determining bonds in particle trajectories, comprising the steps of obtaining (101) a data set of particle trajectories in a material system. Dynamically identifying bonds (102) between particles in the material system, wherein dynamically identifying bonds comprises: selecting (103) a candidate bond comprising a pair of particles (10, 11). Determining (104) the candidate bond as bound if: The pair of particles (10, 11) are closer than a predetermined maximum distance based on a combination of particle radii (r1, r2) of the pair of particles (10, 11) over a first predetermined time period (t1). During a second predetermined time period (t2), an average distance (d') between the pair of particles (10, 11) is within a tolerance (t') associated with at least one of: a peak of a partial radial distribution function, pRDF, or a measure of equilibrium bond length, or nearest neighbour distance of the pair of particles (10, 11); and a first particle (10) in the candidate bond is not present within an exclusion body (15) associated with the second particle (11) in the candidate bond and any other particle (12), or fulfils a bond-length criterion if being present within said exclusion body (15) over a third predetermined time period (t3).