ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Does MACE satisfy E(3) equivariance or just SE(3) equivariance? #469

Closed QuantumLab-ZY closed 2 weeks ago

QuantumLab-ZY commented 2 weeks ago

Dear Developers,

Hello! After delving into your insightful article and carefully reading the accompanying code of MACE, I have a query that I would greatly appreciate your clarification on. I noticed that in the higher-order tensor products described in your article, there is no explicit consideration for parity (or inversion) equivariance – specifically, parity indices are not included in the provided formulas. Therefore, I am wondering whether MACE is designed to support equivariance under the E(3) group or the more specialized SE(3) group.

I am looking forward to your valuable insights, which I am confident will significantly enhance my understanding. Thank you in advance for your time and assistance.

Best regards, Yang Zhong