Name | ||||
---|---|---|---|---|
MACE-ANI-CC | 9.28 | 0.32 | 0.23 | 3.19 |
B97-3c | 10.16 | 0.30 | 0.35 | 3.51 |
AIMNet2 (ωB97M-D3, new) | 14.66 | 0.54 | 0.39 | 5.07 |
GFN2-xTB | 18.65 | 0.72 | 0.73 | 6.52 |
MACE-MP-0b2(Large)-D3BJ | 26.76 | 0.81 | 1.12 | 9.30 |
SO3LR | 27.67 | 0.55 | 1.15 | 9.49 |
MACE-MP-0b2(Large) | 31.09 | 1.08 | 1.15 | 10.81 |
Orb-d3-v2 | 31.93 | 0.94 | 1.43 | 11.10 |
Orb-v2 | 33.58 | 1.17 | 1.15 | 11.65 |
OMat24 eqV2-L | 224.75 | 1.18 | 1.49 | 73.60 |
The "Overall" scores were calculated using a multi-step process. First, we assigned difficulty scores to each component benchmark by computing the ratio of MAEs between GFN2-xTB and B3LYP. We then weighted each benchmark result by multiplying it by two factors: its difficulty score and the number of single-point energy evaluations required for that benchmark. Finally, we computed a weighted average of these adjusted values to generate the "Overall" performance metric.
Benchmark | Weight |
---|---|
GMTKN55 | 0.32 |
Folmsbee | 0.40 |
TorsionNet206 | 0.28 |
Average speed of running energy and force calculations on molecular systems. Calculations run on Nvidia A10G GPUs through Modal. Click items in legend to show/hide.
Average speed of running energy and force calculations on periodic systems. Calculations run on Nvidia A10G GPUs through Modal. Click items in legend to show/hide.