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Pyxtal gnn proxy #249

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wants to merge 6 commits into from
Closed

Pyxtal gnn proxy #249

wants to merge 6 commits into from

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carriepl
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@carriepl carriepl commented Nov 15, 2023

Left to do :

  • Implement surface cutting (will generate multiple possible slabs so we might need to define a hyperparameter saying how many of those we will randomly sample and take the min of)
  • Select an adsorbate and add it to the graph
  • Ensure that the GNN library xists and can be loaded
  • Load a GNN checkpoint
  • Run the model on the generated graphs

@carriepl
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carriepl commented Dec 5, 2023

This PR is closed here and re-opened on the private repo.

@carriepl carriepl closed this Dec 5, 2023
@josephdviviano josephdviviano deleted the pyxtal_gnn_proxy branch February 7, 2024 15:43
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