Fig. 5
From: Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning
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
