dscribe Analytical derivatives of SOAP

Hello, I noticed that

der,desc = soap.derivatives(mol,method="analytical",attach=True)

is not working (ValueError: Analytical derivatives not currently available when attach=True.).

May i ask if there is any plan of implementing attaching a SOAP to the displaced atom with analytical derivatives, please?

Sep 19 '22 13:09 VondrakMar

Hi @VondrakMar,

Yes, the analytical derivatives are not currently available with this option. At the moment there are no plans for implementing them, but it may be possible if there are several requests for this. Currently, you can still get them by using method="numerical" which will just be somewhat slower.

Sep 20 '22 07:09 lauri-codes

Besides the method="analytical" also periodic = True seems not be available for soap.derivatives. I would be interested in both options.

Oct 31 '22 10:10 Nilsgoe

@Nilsgoe: Would numerical SOAP derivatives for periodic systems be OK for you? If so, could you create a new issue and we can continue discussion there.

Oct 31 '22 17:10 lauri-codes

soap.derivatives(mol,method="analytical",attach=True) now available in v2.0.0.

May 16 '23 17:05 lauri-codes