idocx/Atom2Vec

clarification in atoms_index.txt

Closed this issue · 5 comments

aswanthkrishna commented

the atoms_index.txt starts from 0. in the readme it is specified that this represents an atomic number. how should i interpret this?

idocx commented

It is the internal index stored in periodic_table.py. As the material strings downloaded from Materials Project do not contain all the elements in the periodic table, we need to store all the element indexes in a file named [atoms_index.txt].

idocx commented

I ackownledge this is extremely confused. I will refactor the code recently with pymatgen package. The new version will be much more readable and all the unnecessary codes will be removed. There will not exist any internal index any more.

aswanthkrishna commented

I am assuming index n corresponds to atomic no n+1. am I correct? thanks for the quick reply!

idocx commented

I am assuming index n corresponds to atomic no n+1. am I correct? thanks for the quick reply!

I think it is true :-)

aswanthkrishna commented

thanks a lot!