Table 4. Comparison of SQM, DFT-3c, and ML Methods on This Benchmark Seta.
| RMSE (kcal/mol) |
||||||
|---|---|---|---|---|---|---|
| specification | whole set | neutral subset | charged subset | |||
| GFN2-XTB |
|
|
|
|||
| AIMNET2 |
|
|
|
|||
| MACE-OFF23 |
|
|
|
|||
| HF-3c |
|
|
|
|||
a
The overall RMSE in torsion profile energies of the molecule set with respect to the reference level CCSD(T)/[haTQZ; δ:haDZ]//MP2/heavy-aug-cc-pVTZ level of theory for the whole benchmark set and subsets of neutral and charged molecules. The 95% confidence intervals, calculated with cinnabar, are presented as subscripts and superscripts.