You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Training a silicon MLFF with nequip shows reasonable force error but high energy MAEs. A colab notebook is kept here . Any thoughts on what could be going wrong in terms of setting config parameters etc.?
The text was updated successfully, but these errors were encountered:
Thank you for your interest in using NequIP and apologies for the delay! Maybe you've figured it out by now, but it appears that the config file you're using only includes forces in the loss function, i.e.
# loss function
loss_coeffs: forces
You can also include energies in the loss function as follows
# loss function
loss_coeffs:
forces: 1
total_energy:
- 1
- PerAtomMSELoss
Training a silicon MLFF with nequip shows reasonable force error but high energy MAEs. A colab notebook is kept here . Any thoughts on what could be going wrong in terms of setting config parameters etc.?
The text was updated successfully, but these errors were encountered: