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

MACE atomate2 interface #150

Open
QuantumChemist opened this issue Oct 17, 2024 · 0 comments
Open

MACE atomate2 interface #150

QuantumChemist opened this issue Oct 17, 2024 · 0 comments
Assignees
@QuantumChemist

Comments

@QuantumChemist
Copy link
Collaborator

In atomate2, the handling of the force field potential handling was generalized and therefore changed a bit.
From this PR materialsproject/atomate2#1017 it seems that they don't allow a custom MACE potential to be used in the PhononMaker, which was definitely possible before because it's interfaced in autoplex like this now.
So it might be good to double check this to prevent breaking the current code functionality.
@QuantumChemist QuantumChemist self-assigned this Oct 17, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@QuantumChemist QuantumChemist

Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@QuantumChemist