Rowan Benchmarks

All Wiggle150 Results

Wiggle150 is a high-accuracy molecular benchmark that evaluates the accuracy of predicting and ranking of highly-strained conformers. The benchmark contains 150 highly-strained conformations of adenosine, benzylpenicillin, and efavirenz computed at the DLPNO–CCSD(T)/CBS level of theory. Mean absolute error (MAE) and root mean square error (RMSE) are shown in kcal/mol. See all Wiggle150 results.

NameBenchmarked By
ωB97M-V/def2-QZVP0.871.18link
UMA Small0.911.23
OMol25's eSEN Conserving Small0.911.25
MACE-ANI-CC1.041.30
ωB97M-D3BJ/def2-QZVP1.181.59link
B3LYP-D3BJ/def2-QZVP1.411.84link
Egret-1e1.552.06
Egret-11.602.16
Egret-1t1.702.24
r²SCAN-3c1.722.19link
B97-3c2.322.96link
AIMNet2 (ωB97M-D3, new)2.353.11
AIMNet2 (ωB97M-D3, old)2.353.11
B3LYP-D3BJ/6-31G(d)3.464.01link
Prescient's StrainRelief MACE4.465.93
Orb-v26.037.86
OMat24 eqV2-L6.367.73
eSEN-OAM7.058.10
Orb-v3 (Conservative Inf. OMat)7.708.80
Orb-v3 (Conservative 20 OMat)8.279.60
Orb-v3 (Direct 20 OMat)9.0110.33
Orb-d3-v29.2710.98
SO3LR10.3612.36
Orb-v3 (Direct Inf. OMat)10.5211.70
MACE-MP-0b2(Large)14.5916.37
MACE-MP-0b2(Large)-D3BJ14.6016.28
GFN2-xTB14.6015.20link