QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AsifShah on June 12, 2026, 02:41

Title: Outliers in MACE Finetuning
Post by: AsifShah on June 12, 2026, 02:41

Dear All,

I use an optimization trajectory to relax the interface between two materials, A-B, and then use it to fine-tune the MACE model.
However, there are some high-stress outliers in the optimization trajectory.
I would like to know how to delete such high-stress outlier images and save a new trajectory.


Thank you