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Can we use defect finder to find the vacancy

Open whyydsforever opened this issue 10 months ago • 3 comments

It is really a good job for this project.

I wonder if the defect finder can find the vacancy of the defects since the defect finder is based on the SOAP descriptor, while SOAP seems not support for the vacancy.

Thank you very much and I am looking forward to hearing from you soon

whyydsforever avatar Mar 20 '25 08:03 whyydsforever

Hi @whyydsforever, it should work for vacancies. The finder calculates a scalar value for each atom that indicates how much that particular atom differs from the bulk version. The does some weighted averaging of those atomic positions. I've tested this on vacancies and it should work.

jmmshn avatar Mar 20 '25 19:03 jmmshn

What if the structure has many vacancies, does it still work? Or is there any methods to determine many vacancies in a structure.

whyydsforever avatar Apr 22 '25 13:04 whyydsforever

Sorry this escaped my stack. This is not really designed for multi-vacancies so it will only find a single vector for the "center"

jmmshn avatar May 23 '25 01:05 jmmshn