How to get the total energy of my structure?

QuantumLab-ZY / HamGNN

An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix

GNU General Public License v3.0

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How to get the total energy of my structure? #29

Open ayitido opened 2 months ago

ayitido commented 2 months ago

Dear Professor Zhong,

I want to get the total energy of my structure, so how do I do that? I see in line 314 of class total_energy_and_atomic_forces(nn.Module)in outputs.py : return {'forces':forces, 'total_energy':energy} , how can I call this function? I want to output the force and energy of the system to "force_energy.dat"

Best Regards, GengBin

QuantumLab-ZY commented 1 month ago

Dear GengBin,

The total_energy_and_atomic_forces module does not use the Hamiltonian matrix to predict energy. If you need to predict energy and forces, I recommend using a neural potential model, which is well-suited for such tasks.

Best Regards, Yang Zhong