Allowing decompose the SOAP descriptor by atomic species pairs about dscribe HOT 6 CLOSED

Hi @wushanyun64,

You can see how the output of SOAP is ordered at the tutorial page. (see the pseudo-code block on that page). Essentially you're right in that the output is ordered into pairs of species.

Would you think that implementing a function that would return the indices of specific species-combinations would serve your purpose? We already provide this kind of function for MBTR (see here), so to stay consistent we could also implement if for SOAP and ACSF. What do you think?

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Hi @wushanyun64,

You can see how the output of SOAP is ordered at the tutorial page. (see the pseudo-code block on that page). Essentially you're right in that the output is ordered into pairs of species.

Would you think that implementing a function that would return the indices of specific species-combinations would serve your purpose? We already provide this kind of function for MBTR (see here), so to stay consistent we could also implement if for SOAP and ACSF. What do you think?

Hi, Lauri：
If we can have a function like get_location() in SOAP, that would be very helpful! I imagine something like :

soap.get_location((Zi,Zj)):
    return ((a,b) which indicates the slice corresponds to the location of P{Zi, Zj})

Also, one question, since based on the SOAP tutorial, in the SOAP vector both P{Zi, Zj} and P{Zj, Zi} will be calculated, how you will address this in the function get_location()? Thank you!

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I'm now preparing a bigger update for version 0.3.0 and I can include get_location() in it. I will publish it within a few days.

Also, one question, since based on the SOAP tutorial, in the SOAP vector both P{Zi, Zj} and P{Zj, Zi} will be calculated, how you will address this in the function get_location()? Thank you!

Actually only one of the identical pairs (I think the one where i<=j) is included in the SOAP output. The get_location()-function would accept both (Z_i, Z_j) and (Z_j, Z_i) as arguments, but would return the same location. This is also how it works for MBTR.

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That's great, can't waiting to try the new version.

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Hi @wushanyun64,

The get_location()-method can now be found in the development version 0.3.0a0 that can be installed from the git master branch. (just to git clone [email protected]:SINGROUP/dscribe.git and pip install . within the cloned folder)

I'm still workin on some features for the 0.3.0 release. When that is ready, you can find this same feature on version 0.3.0.) Message me here if you find any issues with the implementation.

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The get_location function is now available in version 0.3.2 which is available through pip.

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