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Energy and force prediction research benchmarks – Page 4 · SOTA2 Research

Energy and force prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

SPICE-MACE-OFF Chiral DES370 (test)

2.4Energy MAE (meV/atom)

4

Jul 3, 2026

SPICE-MACE-OFF Chiral Amino Acids (test)

6.5Energy MAE (meV/atom)

4

Jul 3, 2026

SPICE-MACE-OFF Chiral PubChem (test)

4.9Energy MAE (meV/atom)

4

Jul 3, 2026

H2O-PD DPA2 (test)

0.3Energy RMSE (meV/atom)

4

Mar 4, 2026

acetylacetone (600 K)

16.13Energy RMSE

4

Feb 26, 2026

acetylacetone 300 K

4.22Energy RMSE (meV)

4

Feb 26, 2026

Guaranteed non-local cumulene Out-of-Domain nc 15 16 (test)

2.6Energy RMSE (meV/atom)

3

Feb 26, 2026

Guaranteed non-local cumulene Out-of-Domain nc 11 12 (test)

0.9Energy RMSE (meV/atom)

3

Feb 26, 2026

Guaranteed non-local cumulene In-Domain, nc 3-10, 13, 14 (test)

2.6Energy RMSE (meV/atom)

3

Feb 26, 2026

Guaranteed non-local cumulene nc 3-10, 13, 14 (train)

2Energy RMSE (meV/atom)

3

Feb 26, 2026

COMP6 generalization benchmarks

69.9ANI-MD Energy Error (meV)

2

Feb 26, 2026

17.3E (meV)

2

Feb 26, 2026

Page 4 of 4

Popular datasets

MD17 rMD17 SPICE 3BPA acetylacetone

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