Table 4 Model performance on the MD17 dataset
From: Cartesian atomic moment machine learning interatomic potentials
Molecule | SchNet10 | DimeNet71 | sGDML8 | PaiNN13 | NewtonNet72 | NequIP17 | CAMP | |
|---|---|---|---|---|---|---|---|---|
Aspirin | Energy | 16.0 | 8.8 | 8.2 | 6.9 | 7.3 | 5.7 | 8.7 (0.7) |
Forces | 58.5 | 21.6 | 29.5 | 14.7 | 15.1 | 8.0 | 20.5 (1.5) | |
Ethanol | Energy | 3.5 | 2.8 | 3.0 | 2.7 | 2.6 | 2.2 | 2.5 (0.1) |
Forces | 16.9 | 10.0 | 14.3 | 9.7 | 9.1 | 3.1 | 7.6 (0.4) | |
Malonaldehyde | Energy | 5.6 | 4.5 | 4.3 | 3.9 | 4.2 | 3.3 | 3.9 (0.0) |
Forces | 28.6 | 16.6 | 17.8 | 13.8 | 14.0 | 5.6 | 12.7 (0.3) | |
Naphthalene | Energy | 6.9 | 5.3 | 5.2 | 5.0 | 5.1 | 4.9 | 4.2 (0.0) |
Forces | 25.2 | 9.3 | 4.8 | 3.3 | 3.6 | 1.7 | 4.0 (0.3) | |
Salicylic acid | Energy | 8.7 | 5.8 | 5.2 | 4.9 | 5.0 | 4.6 | 4.6 (0.3) |
Forces | 36.9 | 16.2 | 12.1 | 8.5 | 8.5 | 3.9 | 11.0 (2.1) | |
Toluene | Energy | 5.2 | 4.4 | 4.3 | 4.1 | 4.1 | 4.0 | 4.2 (0.2) |
Forces | 24.7 | 9.4 | 6.1 | 4.1 | 3.8 | 2.0 | 4.6 (0.6) | |
Uracil | Energy | 6.1 | 5.0 | 4.8 | 4.5 | 4.6 | 4.5 | 4.4 (0.0) |
Forces | 24.3 | 13.1 | 10.4 | 6.0 | 6.5 | 3.3 | 7.2 (0.3) |
