Release AlphaNet v0.1.2-lammps

This is a checkpoint mainly for LAMMPS integration.

Major Changes

1. Add lammps mliap interface
2. Slight change of model arch, which eliminates numerical instability
3. Add finetune option

Release AlphaNet v0.1.2

Major Changes

1. Added new 2 pretrained models

   • Provide a pretrained model for materials: AlphaNet-MATPES-r2scan and our first pretrained model for catlysis: AlphaNet-AQCAT25, see them in the pretrained folder.
   • Users can convert the checkpoint trained in torch to our JAX model

2. Fixed some bugs

   • Support non-periodic boundary conditions in our ase calculator.
   • Fixed errors in float64

Release AlphaNet v0.1.1

Major Changes

1. Jax version to speed up

   • Provide 3x speedup AlphaNet written in JAX, with a FLAX version and HaiKu version.
   • Users can convert the checkpoint trained in torch to our JAX model, we are the only one providing this

2. Added tuned Ziegler–Biersack–Littmark (ZBL) potential to stablize AlphaNet

   • We followed the ZBL theory, and fitted our own ZBL potential by calculated ~7,000 diatom systems.

Release AlphaNet v0.0.1

This version is actually the old version, released for checking, I'll soon release new versions with cooler functions...