Fig. 3: Distribution of delta energy.
From: Data-driven quantum chemical property prediction leveraging 3D conformations with Uni-Mol+
We selected 100 data points and used DFT to calculate the following values: (a) the delta energies between their initial and Uni-Mol+ 's predicted conformations; b the delta energies between their initial conformations and the DFT conformations, where the DFT conformations are calculated by ourselves using DFT tool. Cross-marks indicate data points with increased energies, while circle-marks denote those with decreased energies. This visualization demonstrates that Uni-Mol+ effectively predicts conformations with lower energies. The conformations are provided in the Supplementary Data 1.
