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Hamiltonian and Orbital Property Prediction research benchmarks · SOTA2 Research

Hamiltonian and Orbital Property Prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

QH9 stable (in-distribution)

31.5MAE (Hamiltonian all) [10^-6 Eh]

6

May 27, 2026

QH9 stable (out-of-distribution)

22.97MAE (Hamiltonian all)

5

May 27, 2026

QH9 geo dynamic (test)

84.97MAE Diagonal Hamiltonian [10^-6 Eh]

4

May 27, 2026

QH9 mol dynamic (test)

210.76MAE (Hamiltonian Diagonal)

2

Feb 26, 2026

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