Skip to main content
. 2022 Feb 7;119(6):e2111769119. doi: 10.1073/pnas.2111769119

Table 1.

Number of single-point PBE0-MBD calculations underlying each MLP and their respective root-mean-square errors (RMSE) in predicting energies on a separate test set of configurations from PI simulations of the experimental unit cells

 System Reference data Energy RMSE, kJ/mol
 Benzene 1,000 1.2
 Glycine 4,000 1.6
 Succinic acid 2,000 2.3