mariogeiger / nequip-jax

Installation

Install directly from GitHub with:

pip install git+https://github.com/mariogeiger/nequip-jax

Usage

Original Nequip

from nequip_jax import NEQUIPLayerFlax  # Flax version
from nequip_jax import NEQUIPLayerHaiku  # Haiku version

Look at test.py for an example of how to stack the layers.

Optimization using ESCN

Optimization for large L using https://arxiv.org/pdf/2302.03655.pdf. With extra support of parity.

from nequip_jax import NEQUIPESCNLayerFlax  # Flax version
from nequip_jax import NEQUIPESCNLayerHaiku  # Haiku version