Table 2 Prediction errors for energies (meV/atom) and forces (meV/Å) by system, level, and potential

Each box contains the mean absolute-error (MAE) and, in parentheses, the root-mean-squared error (RMSE). Only the Robust Potential (RP) and the Accurate Potential (AP) developed during the active learning scheme (ALS) as illustrated in Fig. 1 are shown here; training data for the pre-Robust Potential is provided in Supplementary Table 1. The errors for the RP are calculated by comparing the energies of the final relaxed structures found within AFLOW to their RP-predicted energies and forces. The errors for the AP are calculated in a similar fashion, except only the structures whose AFLOW energies are within 50 meV/atom of the most stable configuration for a particular stoichiometry were considered.
^*Calculations performed without pre-training the MTP on the AFLOW data (gray box in Fig. 1).

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