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. 2019 Mar 22;5(3):eaav1190. doi: 10.1126/sciadv.aav1190

Fig. 5. ANN-ECG applied to the prediction of configurationally dependent dimer electronic structure.

Fig. 5

(A) Schematic of atomistic and coarse-grained representations of a S3MT dimer. (B) 2D histogram of ANN-ECG performance applied to the S3MT dimer six highest HOMO energy levels. (C) Schematic of dimer configurations taken from a classical MD simulation of the thiophene fluid, with both atomistic and CG representations shown. (D) 2D histogram of ANN-ECG performance applied to predict the hole self-exchange coupling between thiophene dimers at the CG resolution.