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https://github.com/mariogeiger/nequip-jax
https://github.com/mariogeiger/nequip-jax
Last synced: 15 days ago
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- Host: GitHub
- URL: https://github.com/mariogeiger/nequip-jax
- Owner: mariogeiger
- Created: 2023-03-08T04:18:28.000Z (over 1 year ago)
- Default Branch: main
- Last Pushed: 2023-11-01T20:35:48.000Z (about 1 year ago)
- Last Synced: 2024-10-12T05:52:25.047Z (about 1 month ago)
- Language: Python
- Size: 45.9 KB
- Stars: 18
- Watchers: 1
- Forks: 3
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
- best-of-atomistic-machine-learning - GitHub
README
## Installation
Install directly from GitHub with:
```
pip install git+https://github.com/mariogeiger/nequip-jax
```
## Usage
### Original Nequip
```python
from nequip_jax import NEQUIPLayerFlax # Flax version
from nequip_jax import NEQUIPLayerHaiku # Haiku version
```
Look at [test.py](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](paper).
With extra support of parity.
```python
from nequip_jax import NEQUIPESCNLayerFlax # Flax version
from nequip_jax import NEQUIPESCNLayerHaiku # Haiku version
```