Table 1.

Root mean square error (RMSE) measures for energies and force components^a.

		RMSE energies (eV at.−1)	RMSE forces (eV Å−1)
GAP–RSS	Initial (random)	0.116	0.69
	Intermediates	0.055	0.38
	Relaxed	0.058	0.36
	3-coordinated	0.032	0.26
Network liquid		0.008	0.36
Molecular liquid		0.002	0.15
2D structures		0.002	0.07
Bulk crystals		0.001	0.06

^aThe relevant parts of the database were randomly split into “training” and “testing” sets. The training data were collected, amended with additional (e.g., dimer) configurations and used as input for the ML fit. The testing data were not included in the fit, and RMSE errors are given for the latter, comparing our GAP + R6 model to DFT + MBD data. The total size of the training (testing) set is 4798 (1601) cells, respectively. Details are given in Supplementary Table 1.