This release includes the following changes:
- Introducing breaking API updates in multiple places, see Migration guide in documentation for a detailed overview. These updates make the mlip library more customizable and extendable, and enable a range of new features listed below.
- Extensive refactoring of the model implementations, updating to a
Graph -> Graphsignature forMLIPNetworkand for other blocks and layers used inside models. - Introducing the e3j backend for accelerated equivariant operations for MACE and NequIP models.
- Adding the eSEN model architecture, and optionally, with a Mixture-of-Experts (MoE) formalism.
- Introducing Gaunt tensor products for MACE.
- Adding global charge conditioning, partial charge predictions, and long-range interactions via a PhysNet-inspired Coulomb term.
- Adding support for NPT ensemble MD simulations.
- Adding support for transition state search with the nudged elastic band method.
- Extending multi-head fine-tuning support to all model architectures and updating fine-tuning API and strategy.
- Enabling the training of models on Hessian labels.