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. Author manuscript; available in PMC: 2022 Mar 22.

Published in final edited form as: J Chem Inf Model. 2021 Mar 8;61(3):1095–1104. doi: 10.1021/acs.jcim.1c00007

Table 5. (B).

sPhysNet Performance on Plati20 (Training Set Size is ~590k).

		DFT-optimized	MMFF-optimized
Error_A	MAE (kcal/mol)	0.72	1.40
	RMSE (kcal/mol)	1.01	2.09
	Error > 1kcal/mol	26.67%	47.34%
	Error > 10kcal/mol	0%	0.25%
Error_R	MAE (kcal/mol)	0.41	0.80
	RMSE (kcal/mol)	0.50	1.00
	Success Rate	67.49%	53.10%