Can we get hessian by any chance

[runtian97]

What would you like to report?

Hi,

I am using the eSEN model currently for SP prediction and it works really well. I am wondering if the model can be used to predict hessian. If so, could you please provide an example code for it? Thanks!

I attached the code below for my use.

`from ase.io import read
from fairchem.core import FAIRChemCalculator
from fairchem.core.units.mlip_unit import load_predict_unit

predictor = load_predict_unit(
path="esen_sm_conserving_all.pt",
device="cpu"
)
calc = FAIRChemCalculator(predictor)

atoms = read('/Users/nickgao/Desktop/pythonProject/local_code_template/test_xyz/CAMVES_a.xyz') # or create ASE Atoms however you want
atoms.info = {"charge": 0, "spin": 1}
atoms.calc = calc
energy_eV = atoms.get_potential_energy()
print(energy_eV)`

Yours sincerely,
Nick

[lbluque]

Hi @runtian97 👋

You can use any of our conservative models to predict Hessians. The functionality has not been merged, but have a look at #1361 for an implementation

Hope this helps!

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