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Papers Benchmarks Datasets Tasks

Force and Energy Prediction research benchmarks · SOTA2 Research

Force and Energy Prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

MD22 Ac-Ala3-NHMe + AT-AT

0.96Force Error

19

Jun 4, 2026

MD22 DHA + Stachyose

0.91Force MAE

16

Jun 4, 2026

MD17 Naph. + Salicylic + Uracil

0.525Force Error

16

Jun 4, 2026

LiPS20 (Li3P + Li2S)

0.058Force Error

13

Jun 4, 2026

LiPS20 Li2S + Li3P + P2S5

0.34Force Prediction Error

12

Jun 4, 2026

LiPS20 beta-Li3PS4 + gamma-Li3PS4

0.438Force Error

12

Jun 4, 2026

MD17 Ethanol + Malon. + Aspirin

0.776Force Error

12

Jun 4, 2026

MD17 Ethanol + Malonaldehyde

0.646Force Error

12

Jun 4, 2026

MD17 Aspirin + Uracil

0.496Force

12

Jun 4, 2026

MD17 5-Task Mix

0.72Force Error

9

Jun 4, 2026

MD22 3-Task Mix

1.38Force MAE

6

Jun 4, 2026

rMD17 5-Task Mix (test)

0.83Force MAE (kcal/mol/Å)

6

Jun 4, 2026

rMD17 Ethanol + Malonaldehyde + Aspirin (test)

1Force MAE (kcal/mol/Å)

6

Jun 4, 2026

MD17 Aspirin + Uracil revised (test)

1.22Force MAE (kcal/mol/Å)

6

Jun 4, 2026

MD22 3-Task Mix: Ac-Ala3-NHMe + DHA + Stachyose

1.376Force

6

Jun 4, 2026

MD17 Naphthalene + Salicylic Acid

0.739Force

6

Jun 4, 2026

MD17 5-Task Mix: Ethanol + Naphthalene + Salicylic Acid + Uracil + Aspirin

0.723Force

3

Jun 4, 2026

Popular datasets

MD17 MD22 LiPS20 LiPS

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