To search for potentially outstanding emitters, we apply Uni-Mol model to our candidate pool and perform the screening according to four screening criteria, i.e., PLQY, E ad , the number of ligand types, and the number of heavy atoms. First, we screen out red, yellow, green, and blue emitters based on the Uni-Mol predicted emission energy of all 1.6 million candidates. Note that the experimental counterpart of the theoretically computed E ad is close to the crossing point of the absorption/fluorescence spectra, of which the wavelength is shorter compared to the maximum emission wavelength. Therefore, as shown in Table , E ad ranges that applied to screen out four different colors are set a bit higher compared to the normal emission energy of corresponding emitters. Based on these energy ranges, 9772, 90664, 384170, and 61329 candidates are singled out, corresponding to red, yellow, green, and blue emitters, respectively. Next, molecules with PLQY larger than 40% are selected from the red and yellow set, and molecules with PLQY larger than 80% are selected from the green and blue set, ensuring a favored high quantum efficiency. From a practical point of view, candidates that are difficult to be synthesized and/or further processed are eliminated, such as those with three different types of ligands and/or with unreasonably large molecular weights. The screened-out candidates according to all aforementioned criteria are summarized in the Supporting Information. It can be seen that our search is able to recover some well-known phosphorescent emitters, such as Ir(Fppy) 2 (acac), FIrpic 64 and a few (dfppy) 2 Ir(NHC) complexes, which essentially validates the rationality of our theoretical protocol. Molecular structures of the most promising candidates for both display and lighting purposes, which have not been previously reported, are shown in Figure , with the theoretically predicted spectra and CIE coordinates. Three candidates with red, green, and blue emission are predicted with high performance for display as shown in Figure (a) and (b). For display purpose, narrower full-width at half-maximum (FWHM) of the emitter, especially for green and blue emitters, is desired to cover a wider color gamut and provide more vivid hue. Based on our screening procedure, the green emitter 89 89 228 and the blue emitter 152 189 189 stand out, with remarkably narrower FWHM (38 nm and 52 nm, respectively) compared to common green and blue phosphorescent emitters. The CIE coordinates of these two emitters are (0.22, 0.66) and (0.15, 0.05), respectively. The screened out red emitter 41 41 75, though with slightly broader FWHM, has the main emission peak at 611 nm, which corresponds to a satisfactory CIE coordinate (0.66, 0.34) for red emitters. It can be seen in Figure (b) that the color gamut covered by these three emitters is close to that defined by DCI-P3 and significantly wider than that defined by sRGB. Contrary to displays, white lighting devices require broader emission spectra to achieve higher lighting quality, which could be quantified by color rendering index (CRI). Dualcolor based on blue and yellow light is widely applied as a low-cost white lighting protocol.