Increasing the number of message passing steps

[zakmachachi]

Hi!

I have a small question regarding the MACE input file. In this paper, there is discussion on increasing t which refers to the message passing steps (end of page 9). I am interested in using a small cutoff but having a larger t and seeing where the optimal t value is for my system. Is there something obvious I am missing?

I have looked through the input file provided and I am a bit stuck with this.

Kind regards,
Zak

[davkovacs]

The t is the --num_interactions keyword in MACE. The default is 2, meaning two layers of MACE, and you can increase that.

[zakmachachi]

Thanks !