A template reactant can contain any number of fragments and is represented by a graph network where every atom forms a node, connected by edges corresponding to either bonds or specified critical distances. The ability to include general spectator species in template reactions allows coordination and micro-solvation criteria to be defined. This is particularly important when simulating SEI growth in LIBs, as the local coordination of Li + has a significant effect on the reaction energies and activation barriers of electrolyte degradation processes. Our reaction definition also extends to redox reactions and those involving R-groups. action occurs between the carbon radical of one oEC •-and the ethereal oxygen (O e ) of the other, and each oEC •-coordinates to Li + via their respective carbonate carbons (C c ). These reacting and coordinating criteria are defined through explicit specification of critical distances (dashed lines).