QuantumATK Forum

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

Title: Update - Stress outliers in TrainingSet
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

Title: Re: Update - Stress outliers in TrainingSet
Post by: AsifShah on June 16, 2026, 06:50

Dear all,

QuantumATK only allows setting the threshold for forces, not energies or stresses.
I have written a code that removes stress outliers from TrainingSet.

Link: https://github.com/AsifShah-19/QuantumATK-Scripts

Thankyou