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Papers Benchmarks Datasets Tasks

Interatomic potential modeling research benchmarks · SOTA2 Research

Interatomic potential modeling

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

Revised MD17 (val test)

6.6Aspirin Force Error

15

Feb 26, 2026

Ta-V-Cr-W Deformed Structures (Overall) 1.0

1.91Energy RMSE (meV/atom)

10

Feb 26, 2026

Ta-V-Cr-W 1.0 (Original splits Overall)

1.38E-RMSE (meV/atom)

10

Feb 26, 2026

8.55RMSE (Energy)

7

Mar 9, 2026

ab initio liquid water (test)

93.1Coverage@95

2

Feb 26, 2026

Revised MD17 CCSD CCSD(T) (test)

0.068MAE Energy (Aspirin) [kcal/mol]

1

Feb 26, 2026

Popular datasets

MD17 Ta-V-Cr-W GAP ab initio liquid water

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