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 | ||
|---|---|---|---|
| ωB97M-V/def2-QZVP | 0.87 | 1.18 | link |
| UMA Small | 0.91 | 1.23 | |
| OMol25's eSEN Conserving Small | 0.91 | 1.25 | |
| MACE-ANI-CC | 1.04 | 1.30 | |
| ωB97M-D3BJ/def2-QZVP | 1.18 | 1.59 | link |
| B3LYP-D3BJ/def2-QZVP | 1.41 | 1.84 | link |
| Egret-1e | 1.55 | 2.06 | |
| Egret-1 | 1.60 | 2.16 | |
| Egret-1t | 1.70 | 2.24 | |
| r²SCAN-3c | 1.72 | 2.19 | link |
| B97-3c | 2.32 | 2.96 | link |
| AIMNet2 (ωB97M-D3, new) | 2.35 | 3.11 | |
| AIMNet2 (ωB97M-D3, old) | 2.35 | 3.11 | |
| B3LYP-D3BJ/6-31G(d) | 3.46 | 4.01 | link |
| Prescient's StrainRelief MACE | 4.46 | 5.93 | |
| Orb-v2 | 6.03 | 7.86 | |
| OMat24 eqV2-L | 6.36 | 7.73 | |
| eSEN-OAM | 7.05 | 8.10 | |
| Orb-v3 (Conservative Inf. OMat) | 7.70 | 8.80 | |
| Orb-v3 (Conservative 20 OMat) | 8.27 | 9.60 | |
| Orb-v3 (Direct 20 OMat) | 9.01 | 10.33 | |
| Orb-d3-v2 | 9.27 | 10.98 | |
| SO3LR | 10.36 | 12.36 | |
| Orb-v3 (Direct Inf. OMat) | 10.52 | 11.70 | |
| MACE-MP-0b2(Large) | 14.59 | 16.37 | |
| MACE-MP-0b2(Large)-D3BJ | 14.60 | 16.28 | |
| GFN2-xTB | 14.60 | 15.20 | link |