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
Add an option to update the energy bias after the final step of training.
Detailed Description
Sometimes, the predicted energy is shifted compared to the reference energy, such as #2935. I think it might be because the energy loss is too small (the force loss cannot train the energy bias). However, we have an easy way to improve it: do update_energy_bias after the final step of the training. It just changes the energy bias and will not break other things. We already have the code for update_energy_bias, so we can add an option to call it.
(in theory, it is equivalent to --finetune with 0 steps, but a user won't come up with it.)
Further Information, Files, and Links
No response
The text was updated successfully, but these errors were encountered:
Summary
Add an option to update the energy bias after the final step of training.
Detailed Description
Sometimes, the predicted energy is shifted compared to the reference energy, such as #2935. I think it might be because the energy loss is too small (the force loss cannot train the energy bias). However, we have an easy way to improve it: do
update_energy_bias
after the final step of the training. It just changes the energy bias and will not break other things. We already have the code forupdate_energy_bias
, so we can add an option to call it.(in theory, it is equivalent to
--finetune
with 0 steps, but a user won't come up with it.)Further Information, Files, and Links
No response
The text was updated successfully, but these errors were encountered: