Share your thoughts, 1 month free Claude Pro on us
See more
Home
/
Benchmarks
Hamiltonian Prediction on MD17 Uracil (PBE/def2-SVP)
Loading...
10.73
MAE Hamiltonian (H)
PhiSNet
2.0472
60.6561
119.265
177.8739
Jun 6, 2024
MAE Hamiltonian (H)
MAE Orbital Energies (\u03b5)
Overlap Score (\u03c8)
Updated 5mo ago
Evaluation Results
Method
Method
Links
MAE Hamiltonian (H)
MAE Orbital Energies (\u03b5)
Overlap Score (\u03c8)
PhiSNet
Implementation=original
2024.06
10.73
84.03
100
DEQHNet
2024.06
15.07
107.49
99.89
DeepH
Data labeling=OpenMX
2024.06
17.27
-
-
PhiSNet
Implementation=reproduce
2024.06
18.65
143.36
99.86
QHNet
2024.06
20.12
113.44
99.89
SchNOrb
2024.06
227.8
1,760
90
Feedback
Search any
task
Search any
task
