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[feature suggest] active learning in lammps #568
Description
Dear Developers,
I wonder if you have any plan to implement an uncertainty quantification to use for active learning in Lammps?
I saw the example active_learning_md.py use ASE as exploration engine.
Can you have a little guide on how to get such thing with LAMMPS?
Thank you so much
Activity
[-]active learning in lammps[/-][+][feature suggest] active learning in lammps[/+]ilyes319 commentedon Aug 29, 2024
There is currently no plan to support that as the MACE level. I recommend you to either use the ASE interface, or try to find a way to create a custum LAMMPS script that takes a committee. I will turn that into a discussion to let other contribute if they have ideas.