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
Egret-1e1.562.07
Egret-11.582.15
Egret-1t1.712.25
AIMNet2 (ωB97M-D3, new)2.353.11
AIMNet2 (ωB97M-D3, old)2.353.11
OMat24 eqV2-L6.367.73
Orb-v3 (Conservative Inf. OMat)7.728.82
SO3LR10.3612.36
MACE-MP-0b2(Large)14.5916.37
MACE-MP-0b2(Large)-D3BJ14.6016.28