Hamiltonian Prediction

Benchmarks

Dataset Name	SOTA Method	Metric
Materials-HAM-SOC (test)		Gauge MAE (Real)0.301	8	5mo ago
MD17 Uracil PBE/def2-SVP	PhiSNet	MAE Hamiltonian (H)10.73	6	5mo ago
MD17 Malonaldehyde PBE/def2-SVP	PhiSNet	MAE Hamiltonian (H)12.32	6	5mo ago
MD17 Ethanol PBE/def2-SVP	PhiSNet	MAE (H)12.15	6	5mo ago
MD17 Water PBE def2-SVP	QHNet	MAE (Hamiltonian)10.79	6	5mo ago
Materials Modeling Atomic Structures	MALOQ	NA3,000	5	26d ago
Kepler System Gaussian (test)		MAE1.12	3	1mo ago
Kepler System Square Grid SG (test)		Mean Absolute Error0.82	3	1mo ago
Kepler System Random Uniform RU (test)		Mean Absolute Error0.76	3	1mo ago
Henon-Heiles Gaussian N (test)		Mean Absolute Error1.03	3	1mo ago
Henon-Heiles Square Grid SG (test)	Hamiltonian Neural Network based on an implicit symplectic integrator	Mean Absolute Error1.02	3	1mo ago
Henon-Heiles Random Uniform RU (test)	Hamiltonian Neural Network based on an implicit symplectic integrator	Mean Absolute Error (MAE)1.14	3	1mo ago
Coupled Harmonic Oscillator Gaussian N (test)	NSSNN	MAE0.79	3	1mo ago
Coupled Harmonic Oscillator Square Grid SG (test)	NSSNN	Mean Absolute Error0.86	3	1mo ago
Coupled Harmonic Oscillator Random Uniform (test)	NSSNN	Mean Absolute Error0.8	3	1mo ago
Double Well Gaussian (test)		MAE0.62	3	1mo ago
Double Well Square Grid (test)		Mean Absolute Error0.41	3	1mo ago
Double Well Random Uniform RU (test)		MAE0.4	3	1mo ago

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