Skip to content

Conversation

@padix-key
Copy link
Member

This PR changes the way the relaxation of hydrogen coordinates work. Instead of the custom gradient-descent-like algorithm jax + optax is employed. This gives better optimization results and reduces maintenance is no Cython module is necessary anymore.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant