GMTKN55 (download) is a high-accuracy molecular benchmark that measures basic properties, reaction energies, and noncovalent interactions. The GMTKN55 benchmark comprises 55 subsets. Each subset contains a number of relative energy measurements computed at the CCSD(T) level of theory. When viewing subset-level results, the mean absolute deviation/error (MAD/MAE) in kcal/mol is shown. Each subset is assigned a difficulty weight (see Section 4). When viewing category-level results, the weighted total mean absolute deviation (using the WTMAD-2 weights) is shown. See all GMTKN55 results.
| Name | Incomplete Subsets | Benchmarked By | ||||||
|---|---|---|---|---|---|---|---|---|
| ωB97M-D3BJ/def2-QZVP | 2.86 | 5.77 | 2.34 | 4.54 | 3.63 | 4.04 | link | |
| B3LYP-D3BJ/def2-QZVP | 7.99 | 10.16 | 4.11 | 5.65 | 4.82 | 6.18 | link | |
| AIQM2 | 5.29 | 3.70 | 6.25 | 9.25 | 8.21 | 7.20 | 5 | link |
| AIQM1 | 2.84 | 6.34 | 13.29 | 10.42 | 7.06 | 8.79 | 5 | link |
| MACE-ANI-CC | 7.67 | 13.78 | 3.02 | 9.28 | 13 | Ari 2024-12-23 | ||
| OrbNet Denali | 11.97 | 4.62 | 10.49 | 8.36 | 14.06 | 9.89 | link | |
| B97-3c | 11.99 | 10.51 | 9.17 | 8.62 | 11.89 | 10.16 | link | |
| PBE-D3BJ/def2-QZVP | 11.25 | 10.61 | 13.16 | 9.95 | 9.89 | 10.58 | link | |
| AIMNet2 (ωB97M-D3, new) | 9.47 | 14.02 | 12.59 | 11.94 | 22.12 | 14.66 | Ari 2024-11-18 | |
| AIMNet2 (ωB97M-D3, old) | 11.91 | 18.67 | 10.80 | 12.19 | 20.76 | 15.15 | Ari 2024-10-23 | |
| MACE-OFF23(L) | 8.74 | 10.40 | 22.52 | 6.79 | 37.84 | 16.46 | 6 | I.B. 2024-11-28 |
| MACE-OFF23(M) | 9.08 | 10.50 | 21.49 | 9.12 | 41.58 | 18.23 | 6 | I.B. 2024-11-28 |
| MACE-OFF23(S) | 8.98 | 8.85 | 13.55 | 12.14 | 41.96 | 18.48 | 6 | I.B. 2024-11-28 |
| GFN2-xTB | 20.02 | 19.77 | 13.66 | 24.58 | 11.44 | 18.65 | link | |
| ANI-1ccx | 14.14 | 24.71 | 28.20 | 22.42 | 13 | link | ||
| ANI-2x | 29.57 | 37.35 | 14.15 | 26.55 | 11.22 | 25.28 | 7 | link |
| MACE-MP-0b2(Large)-D3BJ | 32.92 | 19.74 | 15.53 | 36.10 | 20.71 | 26.76 | Ari 2024-12-23 | |
| SO3LR | 35.96 | 57.77 | 20.79 | 19.00 | 13.03 | 27.67 | 7 | Ari 2024-11-16 |
| MACE-MP-0b2(Large) | 32.35 | 25.82 | 13.75 | 37.04 | 33.91 | 31.09 | Ari 2024-12-30 | |
| Orb-d3-v2 | 20.98 | 14.21 | 17.83 | 46.67 | 33.16 | 31.93 | Ari 2024-11-24 | |
| MACE-MP-0(Large)-D3BJ | 29.67 | 34.16 | 25.74 | 40.44 | 22.60 | 31.96 | Ari 2024-12-30 | |
| MACE-MP-0b2(Medium) | 31.32 | 45.90 | 20.82 | 31.24 | 32.32 | 32.44 | Ari 2024-12-30 | |
| Orb-v2 | 22.70 | 33.10 | 19.35 | 42.79 | 32.37 | 33.58 | Ari 2024-11-24 | |
| MACE-MP-0b2(Small) | 35.65 | 30.30 | 24.00 | 41.22 | 36.29 | 35.54 | Ari 2024-12-30 | |
| MACE-MP-0b(Small) | 33.90 | 29.70 | 24.55 | 42.01 | 43.96 | 37.56 | Ari 2024-12-30 | |
| MACE-MP-0b(Medium) | 33.90 | 29.70 | 24.55 | 42.01 | 43.96 | 37.56 | Ari 2024-12-23 | |
| MACE-MP-0(Large) | 41.57 | 65.19 | 29.25 | 58.55 | 33.94 | 47.81 | Ari 2024-12-30 | |
| MACE-MP-0(Medium) | 41.57 | 65.19 | 29.25 | 58.55 | 33.94 | 47.81 | Ari 2024-12-23 | |
| MACE-MP-0(Small) | 63.35 | 90.10 | 26.23 | 49.97 | 53.43 | 55.37 | Ari 2024-12-30 | |
| OMat24 eqV2-L | 215.34 | 81.52 | 60.84 | 40.53 | 659.30 | 224.75 | Ari 2024-11-25 |