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.
| Name | Benchmarked By | ||
|---|---|---|---|
| Egret-1e | 1.56 | 2.07 | |
| Egret-1 | 1.58 | 2.15 | |
| Egret-1t | 1.71 | 2.25 | |
| AIMNet2 (ωB97M-D3, new) | 2.35 | 3.11 | |
| AIMNet2 (ωB97M-D3, old) | 2.35 | 3.11 | |
| OMat24 eqV2-L | 6.36 | 7.73 | |
| Orb-v3 (Conservative Inf. OMat) | 7.72 | 8.82 | |
| SO3LR | 10.36 | 12.36 | |
| MACE-MP-0b2(Large) | 14.59 | 16.37 | |
| MACE-MP-0b2(Large)-D3BJ | 14.60 | 16.28 |