Generate new compositions by permutations of elements in Python

Matminer
1

Hi everybody, I have a little question;

Once I have trained models using chemical formulas (then converted to matminer compositions), is there a (more or less) straightforward way to generate combinatorial compositions in python starting from the periodic table elements, in order to use the model I trained before and trying to predict some key property for these new, generated compositions?

Many thanks in advance,

Federico

2

Matminer does not generate new compositions for you - you would need to use your own algorithms or another package to do so. One such package (not maintained by us) is SMACT:

1 Like
3

Many thanks, I’ll give it a try very soon!

Best regards,

Federico