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Hamiltonian Prediction

Benchmarks

DatasetSOTA methodMetricTrendResultsLast updated

Materials-HAM-SOC (test)

Zero Baseline (0)

0.301Gauge MAE (Real)

8

Feb 26, 2026

MD17 Uracil PBE/def2-SVP

10.73MAE Hamiltonian (H)

6

Feb 26, 2026

MD17 Malonaldehyde PBE/def2-SVP

12.32MAE Hamiltonian (H)

6

Feb 26, 2026

MD17 Ethanol PBE/def2-SVP

12.15MAE (H)

6

Feb 26, 2026

MD17 Water PBE def2-SVP

10.79MAE (Hamiltonian)

6

Feb 26, 2026

Materials Modeling Atomic Structures

3,000NA

5

Jun 30, 2026

Kepler System Gaussian (test)

1.12MAE

3

Jun 26, 2026

Kepler System Square Grid SG (test)

0.82Mean Absolute Error

3

Jun 26, 2026

Kepler System Random Uniform RU (test)

0.76Mean Absolute Error

3

Jun 26, 2026

Henon-Heiles Gaussian N (test)

1.03Mean Absolute Error

3

Jun 26, 2026

Henon-Heiles Square Grid SG (test)

Hamiltonian Neural Network based on an implicit symplectic integrator

1.02Mean Absolute Error

3

Jun 26, 2026

Henon-Heiles Random Uniform RU (test)

Hamiltonian Neural Network based on an implicit symplectic integrator

1.14Mean Absolute Error (MAE)

3

Jun 26, 2026

Coupled Harmonic Oscillator Gaussian N (test)

0.79MAE

3

Jun 26, 2026

Coupled Harmonic Oscillator Square Grid SG (test)

0.86Mean Absolute Error

3

Jun 26, 2026

Coupled Harmonic Oscillator Random Uniform (test)

0.8Mean Absolute Error

3

Jun 26, 2026

Double Well Gaussian (test)

0.62MAE

3

Jun 26, 2026

Double Well Square Grid (test)

0.41Mean Absolute Error

3

Jun 26, 2026

Double Well Random Uniform RU (test)

0.4MAE

3

Jun 26, 2026