Fig. 3. Benchmarking of InterMatch against experiment and density-functional theory.

a Comparison of charge transfer predicted by InterMatch with measured experimental values for interfaces in refs. ^33–37. The error bars represent the highest and lowest values of Δn observed in experiment. b InterMatch screening of over 10,000 2D materials in heterostructure with monolayer MoSe₂, ranked in descending order of charge transfer $∣\mathrm{\Delta }n∣$. c Substrate selection based on InterMatch screening results from red box in (a) according to Δn, elastic energy E_el, and energy above-hull (i.e., the formation energy with respect to composition) to ensure thermodynamic stability. d Comparison of InterMatch predictions for Δn (solid symbols) with supercell density-functional theory (DFT) calculations (open symbols). Source data are provided as a Source Data file.