All TorsionNet206 Results

TorsionNet206 is a high-accuracy molecular benchmark that evaluates the accuracy of predicting and ranking of dihedral energy profiles. The benchmark contains 206 subsets of 24 conformers each computed at the CCSD(T)/def2-TZVP level of theory. Mean absolute error (MAE) and root mean square error (RMSE) are shown in kcal/mol. See all TorsionNet206 results.

Name					Incomplete Subsets	Benchmarked By
ωB97M-D3BJ/vDZP	0.15	0.18	0.99	0.98		C.W.
r²SCAN-D4/vDZP	0.45	0.56	0.98	0.97		C.W.
B97-D3BJ/vDZP	0.41	0.51	0.98	0.97		C.W.
B97-3c	0.35	0.45	0.98	0.97		C.W.
MACE-ANI-CC	0.23	0.29	0.97	0.97	59	Ari 2025-01-11
r²SCAN-3c	0.42	0.54	0.97	0.97		C.W.
AIMNet2 (ωB97M-D3, old)	0.39	0.48	0.95	0.94		Ari 2025-01-11
AIMNet2 (ωB97M-D3, new)	0.39	0.48	0.95	0.94		Ari 2025-01-11
B3LYP-D3BJ/6-31G(d)	0.57	0.71	0.95	0.94		C.W.
GFN2-xTB	0.73	0.91	0.85	0.85		C.W.
Orb-v2	1.15	1.43	0.78	0.81		Ari 2025-01-11
OMat24 eqV2-L	1.49	1.85	0.77	0.81		Ari 2025-01-11
MACE-MP-0b2(Large)-D3BJ	1.12	1.39	0.76	0.76		Ari 2025-01-11
MACE-MP-0b2(Large)	1.15	1.43	0.74	0.75		Ari 2025-01-11
Orb-d3-v2	1.43	1.73	0.74	0.76		Ari 2025-01-11
Sage	2.44	2.96	0.72	0.79	190	C.W.
SO3LR	1.15	1.41	0.69	0.58	184	Ari 2025-01-16