seeking output of coefficients Cnlm from SOAP descriptors

[taccchen]

Dear DScribe developers,

I am a new user of DScribe, and would like to print out the coefficients of Cnlm from the Smooth Overlap of Atomic Positions (SOAP) descriptors. I tried to set average="off", but the output feature vectors do not look like the coefficients of Cnlm.

I've attached a PDF for a better explanation of my question.

Thanks in advance for your kind help.

Cheers,

Hanning
Coefficients_from_SOAP.pdf

[lauri-codes]

Hi @taccchen,

The Cnlm coefficients are not directly exposed, as it is an intermediate result while obtaining Pnlm. If you want to get your hands on the values, you will need to modify the source code somewhat.

[taccchen]

Dear Lauri, Thanks for your clarification. I will read the source code. Cheers, Hanning From: Lauri Himanen ***@***.***> Reply-To: SINGROUP/dscribe ***@***.***> Date: Wednesday, August 2, 2023 at 11:30 AM To: SINGROUP/dscribe ***@***.***> Cc: Hanning Chen ***@***.***>, Mention ***@***.***> Subject: Re: [SINGROUP/dscribe] seeking output of coefficients Cnlm from SOAP descriptors (Discussion #120) Hi @taccchen<https://github.com/taccchen>, The Cnlm coefficients are not directly exposed, as it is an intermediate result while obtaining Pnlm. If you want to get your hands on the values, you will need to modify the source code somewhat. — Reply to this email directly, view it on GitHub<#120 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/BBTUVX6ZLK4GTTMNS54PG3DXTJXA5ANCNFSM6AAAAAA25QEBLY>. You are receiving this because you were mentioned.Message ID: ***@***.***>