Fig. 4: Screening of high- and low-thermal conductivity materials from the GNoME database¹⁴, which includes approximately¹⁴ 381,000 novel structures.

a Parity plot comparing predicted and calculated values of Peierls thermal conductivity (\({\kappa }_{{\rm{p}}}\)). Blue and red markers represent materials predicted to exhibit high and low thermal conductivity, respectively, using models trained on the constructed the Phonix database. Error bars indicate the 90% confidence interval from 20 ensemble predictions. The solid line denotes the parity line. b and (c) display¹³⁵ crystal structures with \({\kappa }_{{\rm{p}}}^{3{\rm{ph}}} > 200\,{\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}\) and the four lowest-\(\kappa\) structures. For each material, the chemical formula, space group number (in parentheses), and GNoME database ID are provided (d) and (e) present phonon properties of hexagonal NpPH and trigonal Cs₆Rb₂SnPbI₁₂, which exhibit the highest (\({\kappa }_{{\rm{lat}}}^{3{\rm{ph}}(3+4{\rm{ph}})}\approx 280\,(80){\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}\)) and lowest (\({\kappa }_{{\rm{lat}}}\approx 0.15\,{\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}\)) lattice thermal conductivities (\({\kappa }_{{\rm{lat}}}={\kappa }_{{\rm{p}}}+{\kappa }_{{\rm{c}}}\)), respectively. In the case of high-κ materials, both three-phonon (3 ph) and four-phonon (4 ph) scattering were taken into account. The panels include phonon dispersion, total and partial DOS, phonon lifetime (\(\tau\)), spectral (green) and cumulative (blue) Peierls thermal conductivity for each, as well as labels such as the chemical formula, space group (in parentheses), material ID, and lattice thermal conductivities (\({\kappa }_{p}\) and \({\kappa }_{c}\)) along different directions in units of \({\rm{W}}{{\rm{m}}}^{-1}{{\rm{K}}}^{-1}\). While the maximum phonon frequency of the high-\(\kappa\) material in (d) exceeds 1000 cm⁻¹, properties are shown up to 400 cm⁻¹. Full-range phonon properties are available in Supplementary Fig. S11. Spectral and cumulative thermal conductivity are normalized by the maximum and total Peierls conductivities, respectively.