How to construct ML_AB with an OUTCAR

[chamara_somarathna]

Hi all,

I have a long QMD trajectory with all the VASP output files (pure QMD without any ML stuff). I want to create an ML_AB file without rerunning this long trajectory with ML_MODE = train. Is there a way to create an ML_AB file using the OUTCAR or any VASP output file? Appreciate your advice. Thanks.

Best,
Chamara

[michael_wolloch]

Dear Chamara Somarathna,

I apologize for the late reply. There is no "official" method to construct an ML_AB file from an OUTCAR. However, it is not too difficult to use an existing ML_AB file as a template and write a small script that reads your OUTCAR and writes a new ML_AB. This has been discussed previously on this forum in the topic:
Mining an old OUTCAR for ML_AB data?, where my colleague Andreas Singraber wrote instructions on how to proceed.

Please let me know if you need more support on this issue or if the old topic fully covers your question.
All the best, Michael