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. 2018 Aug 24;9:3405. doi: 10.1038/s41467-018-05761-w

Fig. 5.

Fig. 5

Comparison with DFT calculations. a A comparison between ML-predicted and DFT-calculated results of six selected HOIPs. b Optimized structures, c band structures, d projected density of states (PDOS), e total energy during 5 ps AIMD simulations for C2H5OSnBr3 and C2H6NSnBr3 at 300 K. The subplots in d are the PDOS near the Fermi level