Draft: Julia-based MACE interface for more efficient ring-polymer simulations #346
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Adds support for a model type that directly interfaces with MACE instead of using the ase interface in NQCModels.jl.
We can get a minor efficiency gain in ring-polymer calculations by batch evaluating bead structures in potential energy / derivative calls. This PR includes documentation updates for interfacing ML models with NQCDynamics.jl and a new calculator type to take advantage of batching in the MACE interface.
The MACE interface itself will be a PR to NQCModels.jl (link soon).