The negative ∆∆E I terms defined in Eq. 3 are responsible for stabilizing the transition state and for decreasing the activation barrier relative to that for the reference imide. Positive ∆∆E I terms destabilize the transition state and increase the activation energy relative to the reference imide (Figure ). Most of our structures are characterized by negative ∆∆E GD (GaN) and ∆∆E(GaN → CH 4 ) values (Figure ). This suggests that the corresponding ∆E GD (GaN) and ∆E(GaN → CH 4 ) energy terms are suboptimal in the reference structure and it might be possible to design an even better structure for methane activation by further tuning the structure of the reference imide. EDA suggests that the design strategy should focus on lowering ∆E GD (GaN) by straining the initial geometry so it more closely resembles the geometry of the transition state. The fine tuning can also attempt to increase the electron flow from the imide to methane (∆E(GaN → CH 4 )). The main challenge of such rational design is to keep the other energy terms at their optimal levels.