Code for training and validating the SO3krates model from the paper https://arxiv.org/abs/2309.15126.
Below changes wrt version 0.2.0 are listed.
What's Changed
- Orbax migration by @thorben-frank in #9
- Checkpoint asynchronous dispatch by @thorben-frank in #10
- allow to pass individual train and valid files by @thorben-frank in #12
- Remove jax-md and replace with glp by @sirmarcel in #13
- Repeated degree support by @thorben-frank in #14
- Energy repulsion by @thorben-frank in #15
- Restart training from checkpoint by @thorben-frank in #18
- Rework ase calculator by @thorben-frank in #19
- new dataloader by @kabylda in #21
- integrate ASE->jraph data loader for sparse neighborlists by @thorben-frank in #22
- add capacity_multiplier to create_from_ckpt_dir method by @thorben-frank in #23
New Contributors
- @sirmarcel made their first contribution in #13
- @kabylda made their first contribution in #21
Full Changelog: v0.2.0...v0.3.0
Contributors
sirmarcel, thorben-frank, and kabylda