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. 2023 Jan 12;14(6):1557–1568. doi: 10.1039/d2sc04429c

The MAE of ensemble thermodynamic properties among different methods (units: kJ mol−1).

Method Ē E min Δ Created by potrace 1.16, written by Peter Selinger 2001-2019 Δεmin Δεmax
RDKit 70.928 46.473 27.531 52.887 18.387
CGCF 2456.7 195.94 197.38 902.02 56.323
DMCG 8.0016 8.1336 13.355 16.262 17.188
ConfGF 3.6643 3.3657 5.5305 13.355 4.8476
SDEGen 2.6406 2.9219 4.4440 12.036 4.5742