Descriptors visualization and comparisson

[Maxi Ramos]

Hi everyone,

We would like to compare the full set of (Behler) descriptors we are using
for two different configurations included in the training set, in order to try to understand
why we are having problems to properly fit some configurations with our aenet potential.
Could anybody tell me how to visualize the full set of descriptors for a given configuration, please ?
Thanks in advance !

Best regards,
Maxi

Dr. Maximiliano Ramos   Fisicoquímica en Interfases y Nanoestructuras Instituto de Física Rosario / CONICET-UNR
+54 341 4853222 (449)	ra...@ifir-conicet.gov.ar / maxi...@gmail.com  https://www.ifir-conicet.gov.ar/es/areas/area/fisicoquimica-en-interfases-y-nanoestructuras

[Alexander Urban]

Hi Maxi,

I am not sure I understand what exactly you are trying to visualize.  Could you point us to an example, perhaps in a publication?

Best wishes,

Alex

--
Alexander Urban
Assistant Professor
Department of Chemical Engineering
Columbia University
812 Mudd Building, 500 W120th Street, New York, NY 10027
212-854-0105
https://urban-group.cheme.columbia.edu

Columbia Electrochemical Energy Center
https://ceec.engineering.columbia.edu

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[Maxi Ramos]

Hi Alex,

thanks for answering. What I want is to write to a file the descriptors for two configuration A and B to be able to compare them.

Is there any way to write the descriptor to a file in a readable format?

Best regards,

Maxi

Dr. Maximiliano Ramos   Fisicoquímica en Interfases y Nanoestructuras Instituto de Física Rosario / CONICET-UNR
+54 341 4853222 (449)	ra...@ifir-conicet.gov.ar / maxi...@gmail.com  https://www.ifir-conicet.gov.ar/es/areas/area/fisicoquimica-en-interfases-y-nanoestructuras

[Alexander Urban]

Hi Maxi,

The tool trnset2ASCII.x (included with ænet) can convert training set files to a text format that can be parsed more easily.  You can find further guidance in the mailing list archives (https://groups.google.com/g/aenet/search?q=trnset2ascii).   

We are also working on a Python tool to make this easier, but it is not yet ready.

Best wishes,

Alex

--
Alexander Urban
Assistant Professor
Department of Chemical Engineering
Columbia University
812 Mudd Building, 500 W120th Street, New York, NY 10027
212-854-0105
https://urban-group.cheme.columbia.edu

Columbia Electrochemical Energy Center
https://ceec.engineering.columbia.edu