Fig. 6: Enthalpy difference per atom and misfit value between compared structures in the AFLOW-ICSD catalog.

The misfit value (ϵ) and the difference in enthalpy per atom (\({{\Delta }}{H}_{{\rm{atom}}}={H}_{{\rm{atom}}}^{{\rm{ref}}}-{H}_{{\rm{atom}}}^{{\rm{test}}}\)) for all AFLOW-ICSD entries with similar parameters are shown above. The plots show the misfit values between 0 and 0.2 with two enthalpy difference ranges (for clarity): a 0 − 100 meV/atom and b 0 − 10 meV/atom. The plot with the full misfit domain and enthalpy range is shown in Supplementary Fig. 1. Candidate misfit thresholds are chosen based on the acceptable maximum enthalpy deviation between match structures. For example, misfit values below ϵ = 0.025 and ϵ = 0.1 (black vertical lines) are expected to yield enthalpy differences no larger than ΔH_atom ≈ 2 meV/atom and ΔH_atom ≈ 5 meV/atom, respectively (black horizonal lines). As the misfit values increase beyond ϵ > 0.1, the spread of the data points also increases. A large jump in the maximum enthalpy difference occurs at approximately ϵ = 0.125, indicating matched structures near this value and beyond are not guaranteed to have similar enthalpies.