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
UMA Medium 1.1 (OMol task)	0.14	0.17	0.99	0.99
UMA Small (OMol task)	0.14	0.17	0.99	0.98
OMol25's eSEN Conserving Small	0.14	0.17	0.99	0.98
UMA Small 1.1 (OMol task)	0.14	0.17	0.99	0.98
ωB97M-D3BJ/vDZP	0.15	0.18	0.99	0.98
Egret-1	0.20	0.24	0.99	0.98
Egret-1t	0.23	0.29	0.99	0.98
Egret-1e	0.22	0.28	0.99	0.98
r²SCAN-D4/vDZP	0.45	0.56	0.98	0.97
B97-D3BJ/vDZP	0.41	0.51	0.98	0.97
B97-3c	0.35	0.45	0.98	0.97
MACE-ANI-CC	0.23	0.29	0.97	0.97	59
r²SCAN-3c	0.42	0.54	0.97	0.97
AIMNet2 (ωB97M-D3, old)	0.39	0.48	0.95	0.94
AIMNet2 (ωB97M-D3, new)	0.39	0.48	0.95	0.94
UMA Medium 1.1 (OMC task)	0.46	0.56	0.95	0.95
B3LYP-D3BJ/6-31G(d)	0.57	0.71	0.95	0.94
UMA Small 1.1 (OMC task)	0.49	0.60	0.95	0.94
eSEN-OAM	0.69	0.85	0.90	0.89
Prescient's StrainRelief MACE	0.61	0.77	0.89	0.90
GFN2-xTB	0.73	0.91	0.85	0.85
Orb-v3 (Conservative Inf. OMat)	0.97	1.20	0.83	0.83
GFN-FF	1.24	1.50	0.82	0.84	159
Orb-v3 (Conservative 20 OMat)	1.16	1.42	0.80	0.82
Orb-v2	1.15	1.43	0.78	0.81
OMat24 eqV2-L	1.48	1.84	0.77	0.81
MACE-MP-0b2(Large)-D3BJ	1.12	1.39	0.76	0.76
Orb-v3 (Direct Inf. OMat)	1.82	2.31	0.75	0.76
MACE-MP-0b2(Large)	1.15	1.43	0.74	0.75
Orb-d3-v2	1.43	1.73	0.74	0.76
Sage	2.44	2.96	0.72	0.79	190
Orb-v3 (Direct 20 OMat)	1.60	2.01	0.72	0.74
MACE-MP-0b2(Medium)	1.28	1.59	0.72	0.72
MACE-MP-0b2(Small)	1.23	1.52	0.71	0.74
MACE-MP-0(Large)-D3BJ	1.39	1.71	0.70	0.71
MACE-MP-0b(Medium)	1.28	1.59	0.70	0.71
MACE-MP-0(Large)	1.41	1.73	0.69	0.70
MACE-MP-0b(Small)	1.30	1.63	0.65	0.70
MACE-MP-0(Small)	1.74	2.13	0.64	0.64
MACE-MP-0(Medium)	1.61	1.99	0.62	0.62
SO3LR	2.24	2.77	0.55	0.59