LLNL / graphite

A repository for implementing graph network models based on atomic structures.
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Pull InitialEmbedding class out of demo.ipynb #3

Closed nnn911 closed 1 year ago

nnn911 commented 1 year ago

Issue

Deploying the pretrained denoiser models in user code requires a manual copy of the InitialEmbedding from the demo notebook.

Solution

Adding the InitialEmbedding to the graphite module solves this issue.

Open questions

I placed the InitialEmbedding in nn/utils/e3nn_initial_embedding trying to mimic the directory/file structure found in nn/models and nn/conv. Given your future plans for this project a different file might be more appropriate.