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Figure 11
Average errors in MM electrostatic potential values averaged over a certain molecular surface. Plots labelled with the suffix (a) are for intermolecular complexes of magnesium and those with the suffix (b) are for the rest of the molecules. Iso-density surface values: (1) 0.1 a.u., (2) 0.05 a.u., (3) 0.01 a.u., (4) 0.001 a.u. and (5) 0.0001 a.u. ME denotes mean error, MAE denotes mean absolute error and RMSE denotes root-mean-square error (Section 2.5[link]). Graphs for the same molecular surface are given on the same scale.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 6| December 2024| Pages 1884-1895
https://doi.org/10.1107/S1600576724009841
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