Influence of setting 'scaling' hyperparameter to 'no_scaling'

[Ruoyan0103]

Hi,

I am currently investigating radiation damage using MACE. I observed that setting no_scaling improves the accuracy of predicted dimer energies at extremely short distances compared to not setting this parameter. My training dataset also includes forces. After reviewing previous discussions, it seems that no_scaling is typically not used. I would like to ask whether setting this parameter might have additional effects that I should be aware of.

Thanks.

[ilyes319]

Hey @Ruoyan0103, the only effect of no_scaling is to not multiply the forces and energies by a scalar number that usually helps the training dynamics. It is fine to not use scaling, especially if you have very big forces range like in your radiation damage.

Note that mace supports also ZBL pair repulsion which might help you for your research:

    --pair_repulsion \
    --distance_transform="Agnesi" \

[Ruoyan0103]

Many thanks! And actually I set this

--pair_repulsion 
--distance_transform="Agnesi" 

in my config file. But only this these two hyperparameters cannot give me satisfying results. That's why I set 'no_scaling'.

[ilyes319]

that makes sense to me!