Table 2 Six selected HOIPs with relevant statistics

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

HOIPs T f O f EMLg(eV) EgPBE(eV) \(\Delta{{E}_{{\bf{H}}_{\bf 2 }\bf{O}}}_{\bf ads}\)(\({\bf eV}\)) \(\Delta{{E}_{{\bf{O}}_{\bf 2}}}_{\bf{ads}}\)(\({\bf eV}\))
C2H5OInBr3 1.04 0.50 0.90 0.91 −0.301 −0.071
C2H6NInBr3 1.04 0.50 0.97 1.07 −0.630 −0.152
NH3NH2InBr3 0.99 0.50 1.06 1.09 −0.497 −0.110
C2H5OSnBr3 0.99 0.57 1.10 1.05 −0.163 −0.071
NH4InBr3 0.82 0.50 1.18 1.13 −0.566 −0.090
C2H6NSnBr3 0.99 0.57 1.22 1.14 −0.134 −0.093
  1. Tf and Of is tolerance factor and octahedral factor respectively. EgMLand EgPBE are ML-predicted and DFT-calculated results respectively. ΔEg is the absolute value of the difference between EgML and EgPBE. ΔEH2O ads and ΔEO2 ads is the adsorption energy of H2O and O2, respectively