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MD17

Benchmarks

Task NameDataset NameSOTA ResultTrend
Force PredictionMD17 (test)
Aspirin Force Error0.196
24
Atomic force predictionMD17 (test)
Force Error (Benzene)0.145
22
Force predictionMD17 revised (test)
Force MAE (Aspirin)6.4
19
Energy PredictionMD17 Malonaldehyde
MAE (kcal/mol)0.0129
16
Force PredictionMD17
Force Error (Aspirin)0.88
15
Interatomic potential modelingRevised MD17 (val test)
Aspirin Force Error6.6
15
Force PredictionMD17 Salicylic acid
MAE (kcal/mol/Å)0.03
15
Force PredictionMD17 Malonaldehyde
MAE (kcal/mol/Å)0.03
15
Energy PredictionMD17 Naphthalene
MAE (kcal/mol)0.0046
14
Energy PredictionMD17 Ethanol
MAE (kcal/mol)0.0065
14
Molecular Dynamics SimulationMD17 Salicylic Acid (test)
Force MAE (meV/Å)0.035
13
Molecular Dynamics SimulationMD17 Naphthalene (test)
Force MAE (meV/Å)0.043
13
Molecular Dynamics SimulationMD17 Ethanol (test)
Force MAE (meV/Å)0.073
13
Energy PredictionMD17 Toluene
MAE (kcal/mol)0.09
13
Energy PredictionMD17 Salicylic acid
MAE (kcal/mol)0.1
13
Force PredictionMD17 Uracil
MAE (kcal/mol/Å)0.03
12
Force PredictionMD17 Toluene
MAE (kcal/mol/Å)0.03
12
Force PredictionMD17 Naphthalene
MAE (kcal/mol/Å)0.03
12
Energy and force predictionMD17 Salicylic acid (test)
Energy MAE (kcal/mol)0.1
12
Energy and force predictionMD17 Malonaldehyde (test)
Energy MAE0.08
12
Energy and force predictionMD17 Toluene (test)
Energy MAE (kcal/mol)0.09
12
Energy and force predictionMD17 Benzene (test)
Energy MAE (kcal/mol)0.04
12
Force PredictionMD17 Aspirin
MAE (kcal/mol/Å)0.1515
11
Energy PredictionMD17 Uracil
MAE (kcal/mol)0.1
11
Energy PredictionMD17 Aspirin
MAE (kcal/mol)0.12
11
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