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Hi,

I was wondering how to merge multiple ML_AB files generated from MLFF runs using the same INCAR settings but different structures?
For example bulk structures, surface structures, structures with different defects etc.? (same elements)

As far as I can see the ML_AB contains a header section followed by the images one after an other.
Is it okay to concatenate multiple ML_AB files by removing the header section for each except the first?
Must the header section be modified somehow if more data is added to the ML_AB file? for example the basis set information?

/Daniel

I will write a section in the wiki about how to merge different ML_AB files.
I will post again when it is finished.

Great!

ferenc_karsai wrote: ↑Tue Oct 04, 2022 7:32 am I will write a section in the wiki about how to merge different ML_AB files.
I will post again when it is finished.

Any update on this?

/Daniel

So we have completely rewritten the ML_AB wiki page:
wiki/index.php/ML_AB#Merging_different_ML_AB_files

I hope it has all the information you need.

Please also reply if it worked for you.

Great! now it is clear how to merge files.
I will give this a try, thanks!