Fig. 1: Statistical analysis of the energy data.
From: Cross-functional transferability in foundation machine learning interatomic potentials
a Element distribution of the MP-r2SCAN dataset of 238,247 structures. The color indicates the total number of occurrences of an element in the MP-r2SCAN dataset with a lower cutoff of 1000. b Total Energy of materials computed from GGA/GGA+U vs. r2SCAN functionals. Each point represents a material with a materials ID that has r2SCAN calculations in Materials Project, with the x-axis showing the total energy after r2SCAN structure relaxation and the y-axis showing the total energy after GGA/GGA+U structure relaxation. The marginal histograms on the top and right illustrate the distributions of total energies for the same collection of materials, as calculated by r2SCAN and GGA/GGA + U, respectively. c, d Feature importance in the formation energy differences between GGA/GGA + U mixing and r2SCAN. Each element is treated as a feature, with its importance indicated by colors on the periodic table. Higher values correspond to greater importance and therefore larger energy difference between GGA/GGA + U and r2SCAN. Panel c presents the feature importance when anion and compatibility corrections are included in the mixed GGA/GGA + U data, and d presents the feature importance without these adjustments. Compositional corrections are applied primarily to pnictogens, chalcogens, and halogens.
