issue with "species" about dscribe HOT 2 CLOSED

Hi @lundnguy!

Adding a new species simply means that the length and order of the output changes. I don't see the existing non-zero values changing in your examples, just zero elements being added to the end (Si has bigger atomic number than C or O) or to the beginning (H has smaller atomic number than C or O). If you can point of that some non-zero element in the vector has not simply changed location, but its value has changed, then that would be a big problem. But I can't now see this in your example output.

Essentially by specifying species you select a subspace where you start mapping your individual structures into. You should stick to one set of species during your analysis since vectors produced with different species are not compatible anymore.

from dscribe.

Thank you, @lauri-codes.

from dscribe.