The RSE Atlas lays the foundation for developing further data-driven methods for predicting RSE. Although the workflow can accurately compute RSE with errors typically within ~2 kcal/mol, it takes about a minute per molecule on average. Despite fast energy evaluation with AIMNet2, the current bottleneck is the conformer search and enthalpy calculations. This is inefficient for screening RSE in ultra-large datasets, as the accessible chemical space is growing exponentially.