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. When viewing category-level results, the weighted total mean absolute deviation (WTMAD) is shown. WTMAD-2 (renormalized) corresponds to the function found in the 2025 GMTKN55 GitHub. The remaining WTMAD schemes are summarized in Bryenton and Johnson 2025. See all GMTKN55 results.
| Name | Benchmarked By | |||||||
|---|---|---|---|---|---|---|---|---|
| UMA Medium 1.1 (OMol task) | 3.07 | 3.86 | 3.02 | 5.05 | 2.46 | 3.75 | ||
| OMol25's eSEN Conserving Small | 3.08 | 3.46 | 2.95 | 5.29 | 2.83 | 3.86 | ||
| UMA Small 1.1 (OMol task) | 3.11 | 3.40 | 2.93 | 5.24 | 3.10 | 3.90 | ||
| ωB97M-D3BJ/def2-QZVP | 2.85 | 5.86 | 2.38 | 4.62 | 3.69 | 4.11 | link | |
| OrbMol (Orb-v3 Conservative OMol) | 3.37 | 3.17 | 3.16 | 5.26 | 3.90 | 4.13 | ||
| UMA Small (OMol task) | 7.28 | 3.38 | 2.93 | 5.39 | 3.26 | 4.43 | ||
| B3LYP-D3BJ/def2-QZVP | 8.06 | 10.33 | 4.18 | 5.75 | 4.90 | 6.28 | link | |
| AIQM2 | 5.39 | 3.76 | 6.37 | 9.41 | 8.35 | 7.33 | 5 | link |
| AIQM1 | 2.89 | 6.44 | 13.54 | 10.60 | 7.18 | 8.94 | 5 | link |
| MACE-ANI-CC | 7.79 | 14.01 | 3.09 | 9.44 | 13 | |||
| OrbNet Denali | 11.79 | 4.70 | 10.69 | 8.51 | 14.30 | 10.02 | link | |
| B97-3c | 12.15 | 10.69 | 9.34 | 8.77 | 12.09 | 10.33 | link | |
| PBE-D3BJ/def2-QZVP | 11.36 | 10.79 | 13.41 | 10.12 | 10.06 | 10.76 | link | |
| UMA Medium 1.1 (OMC task) | 9.86 | 8.87 | 7.88 | 9.82 | 19.24 | 11.83 | ||
| AIMNet2 (ωB97M-D3, new) | 5.21 | 14.26 | 12.83 | 12.14 | 22.53 | 14.46 | ||
| UMA Small 1.1 (OMC task) | 12.11 | 22.01 | 13.07 | 11.68 | 16.13 | 14.61 | ||
| AIMNet2 (ωB97M-D3, old) | 9.07 | 14.28 | 12.83 | 12.15 | 22.51 | 14.86 | ||
| AIMNet2-NSE | 5.01 | 15.40 | 16.58 | 13.78 | 25.25 | 16.37 | ||
| MACE-OFF23(L) | 8.90 | 10.58 | 22.96 | 6.91 | 38.49 | 16.75 | 6 | link |
| Egret-1 | 8.77 | 10.27 | 16.87 | 7.12 | 42.50 | 17.17 | 6 | |
| Egret-1t | 8.14 | 10.36 | 13.41 | 7.83 | 43.15 | 17.24 | 6 | |
| MACE-Osaka24-large | 17.86 | 16.71 | 22.39 | 9.06 | 27.15 | 17.43 | ||
| Egret-1e | 4.31 | 7.47 | 33.46 | 8.37 | 39.95 | 18.36 | 3 | |
| MACE-Osaka24-medium | 20.54 | 16.86 | 22.13 | 9.26 | 29.77 | 18.44 | ||
| MACE-OFF23(M) | 9.25 | 10.68 | 21.91 | 9.28 | 42.29 | 18.54 | 6 | link |
| MACE-Osaka24-large-D3BJ | 18.07 | 10.78 | 20.03 | 18.03 | 24.19 | 18.74 | ||
| MACE-OFF23(S) | 9.15 | 9.00 | 13.81 | 12.35 | 42.68 | 18.80 | 6 | link |
| GFN2-xTB | 20.07 | 20.11 | 13.92 | 25.00 | 11.64 | 18.94 | link | |
| Prescient's StrainRelief MACE | 16.32 | 22.27 | 19.05 | 13.21 | 30.95 | 19.89 | 6 | |
| Orb-v3 (Conservative Inf. OMat) | 23.69 | 14.22 | 12.98 | 29.24 | 17.94 | 21.44 | ||
| eSEN-OAM | 16.53 | 24.38 | 11.52 | 24.32 | 26.74 | 22.50 | ||
| ANI-1ccx | 14.37 | 25.13 | 28.68 | 22.80 | 13 | link | ||
| MACE-Osaka24-small | 22.85 | 16.82 | 29.73 | 15.95 | 35.90 | 23.62 | ||
| ANI-2x | 30.11 | 37.99 | 14.41 | 27.01 | 11.41 | 25.72 | 7 | link |
| Orb-v3 (Direct Inf. OMat) | 24.02 | 22.03 | 16.97 | 35.53 | 21.27 | 26.28 | ||
| MACE-MP-0b2(Large)-D3BJ | 32.69 | 20.07 | 15.82 | 36.73 | 21.07 | 27.14 | ||
| Orb-v3 (Conservative 20 OMat) | 20.81 | 15.16 | 15.51 | 36.23 | 33.28 | 28.02 | ||
| MACE-MP-0b2(Large) | 32.15 | 26.26 | 14.01 | 37.68 | 34.49 | 31.54 | ||
| Orb-d3-v2 | 20.69 | 14.44 | 18.17 | 47.47 | 33.73 | 32.41 | ||
| MACE-MP-0(Large)-D3BJ | 29.55 | 34.75 | 26.23 | 41.14 | 22.99 | 32.45 | ||
| MACE-MP-0b2(Medium) | 31.21 | 46.68 | 21.21 | 31.78 | 32.87 | 32.93 | ||
| Orb-v2 | 22.66 | 33.65 | 19.71 | 43.52 | 32.93 | 34.11 | ||
| MACE-MP-0b2(Small) | 35.33 | 30.82 | 24.45 | 41.94 | 36.91 | 36.05 | ||
| MACE-MP-0(Large) | 28.93 | 41.14 | 26.62 | 45.03 | 34.62 | 37.76 | ||
| MACE-MP-0b(Medium) | 33.57 | 30.21 | 25.01 | 42.74 | 44.71 | 38.11 | ||
| Orb-v3 (Direct 20 OMat) | 26.17 | 55.36 | 16.85 | 41.81 | 42.41 | 39.21 | ||
| MACE-MP-0(Medium) | 41.66 | 66.30 | 29.80 | 59.56 | 34.52 | 48.58 | ||
| MACE-MP-0(Small) | 42.35 | 79.27 | 27.73 | 64.96 | 27.84 | 50.62 | ||
| MACE-MP-0b(Small) | 62.49 | 91.64 | 26.72 | 50.84 | 54.35 | 56.12 | ||
| SO3LR | 47.08 | 76.47 | 32.69 | 96.70 | 37.42 | 71.19 | 7 | |
| OMat24 eqV2-L | 200.99 | 83.01 | 61.99 | 41.13 | 670.76 | 226.74 |