When to use unnormalized SOAPs

Question

Closed this issue 6 years ago · 2 comments

Hi all,

I noticed the new flag --unsoap was added to use unnormalized SOAPs, when do you recommend to use this flag?

Best regards,
Bart

Answer 1 · 2018-06-05T20:15:20.000Z

Never. It generally hurts as it makes the kernel strictly 3-body. We were using it only as for testing
Michele

Answer 2 · 2018-06-05T20:24:30.000Z

OK good to know, thank you!