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Changes in LJ parameter values for refit LJ types. Plot shows % change of σ (left panel) and ϵ (right panel) for each of the 15 LJ types refit in Sage 2.0.0. In this plot, “ENA” refers to electronegative atom, corresponding to the SMIRKS string [#7,#8,#9,#16,#17,#35].
