E3 Gnn model used in npj paper

[WJiangH]

Dear Authors,

I have read your recent publication in npj with great interest and have a question regarding the use of E3-GNN for embedding chemical motifs. Specifically, is the embedding result system-insensitive? In other words, can a model trained on an FCC 5-component HEA be applied to another FCC 5-component HEA, given that the motif represents only the types of elements rather than the exact elements themselves?

Thank you for your time and assistance.

JJ

[killiansheriff]

Hi JJ,

Yes, the embedding is totally system-insensitive: it treats atom types as numbers. If you look into the dump files provided in the tutorial, you will see that the information is not "element" based, it is just numbers (i.e., Cr Co Ni is type 1 2 3; but their could be any elements of your choosing!).

Hope this helps!

Best,
Killian