Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

MACEOFF dataset needs .get_atomref #344

Open
sef43 opened this issue Oct 8, 2024 · 0 comments
Open

MACEOFF dataset needs .get_atomref #344

sef43 opened this issue Oct 8, 2024 · 0 comments

Comments

@sef43
Copy link
Collaborator

sef43 commented Oct 8, 2024

I believe the MACEOFF dataset contains total energies, with the provided TensorNet-MACE.yaml it will not train properly. The losses diverge. It needs to be run with remove_ref_energy: true and a get_atomref() method implemented in datasets/maceoff.py
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@sef43