maml
maml copied to clipboard
[Bug]: Running error in the nnp example in notebook
Email (Optional)
No response
Version
2023.9.9
Which OS(es) are you using?
- [ ] MacOS
- [ ] Windows
- [X] Linux
What happened?
1、I encountered an error while running the nnp. train() code snippet。(RuntimeError: NNP Trainer has not been found.)
Code snippet
from maml.apps.pes import NNPotential
nnp = NNPotential()
nnp.train(
train_structures=train_structures,
train_energies=train_energies,
train_forces=train_forces,
cutoff_type=1,
atom_energy={"Ni": -3.0, "Mo": -4.14},
r_etas=[0.5, 2.0],
a_etas=[0.5, 2.0],
r_shift=[0.0],
zetas=[1.0, 4.0],
r_cut=4.2,
hidden_layers=[4, 4],
epochs=5,
)
Log output
No response
Code of Conduct
- [X] I agree to follow this project's Code of Conduct
@DRRXYY Hi, could you double check if the n2p2 package (https://compphysvienna.github.io/n2p2/) has been successfully installed in your system? And the nnp-train can be found by using which
.