Fig. 4

Benchmark of the EEM Cover approach. Full details can be found in the Benchmark section of the Additional file 1. a EEM Cover is sufficiently accurate, and its accuracy increases with the value of the cutoff radius. The root mean square deviation (RMSD) is calculated by comparison against the reference calculation which solves the entire EEM matrix (Full EEM), using 64-bit precision numbers. Due to the limitation on computational resources, for some molecules the reference calculation was *EEM Cutoff, with a cutoff radius of 17 Å. b EEM Cover is significantly faster than Full EEM only for molecules with over 10,000 atoms. c EEM Cover is always more memory efficient than Full EEM