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Fig. 1 FF training curve for the octahedral [FeCl6]3−complex.

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Presentation on theme: "Fig. 1 FF training curve for the octahedral [FeCl6]3−complex."— Presentation transcript:

1 Fig. 1 FF training curve for the octahedral [FeCl6]3−complex.
FF training curve for the octahedral [FeCl6]3−complex. The deviation between the DFT and the FF total energy of [FeCl6]3− is plotted as function of the number of configurations included in the training set. The validation and test sets are always composed of the same 200 configurations. Note that an asymptotic error of the order of kcal/mol is achieved. RMSE, root mean square error. Alessandro Lunghi, and Stefano Sanvito Sci Adv 2019;5:eaaw2210 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

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