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Benchmarks
Hamiltonian Prediction on MD17 Water PBE def2-SVP
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10.79
MAE (Hamiltonian)
QHNet
4.6056
46.3503
88.095
129.8397
Jun 6, 2024
MAE (Hamiltonian)
MAE (Orbital Energies)
Overlap Coefficient (Psi)
Updated 5mo ago
Evaluation Results
Method
Method
Links
MAE (Hamiltonian)
MAE (Orbital Energies)
Overlap Coefficient (Psi)
QHNet
2024.06
10.79
33.76
0.9999
PhiSNet
Implementation=reproduce
2024.06
15.67
-
0.9994
PhiSNet
Implementation=original
2024.06
17.59
85.53
1
DEQHNet
2024.06
36.07
335.86
0.9999
DeepH
Data labeling=OpenMX
2024.06
38.51
-
-
SchNOrb
2024.06
165.4
279.3
1
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