Regarding Features in Matminer

Hello all,

I want to know that for a particular dataset that I have, which featurizers would be helpful to generate? How to know which module would be relevant depending on the properties that I have in my dataset?
For example, i have the compositions in my dataset. But when i use CompositionToStructureFromMP () to convert it into structures, i get only NaN. I dont get the new feature. Kindly help.

Thank you.

Hey there,

It can be difficult to determine a priori what features will be informative for your model.

You might try out automatminer (GitHub - hackingmaterials/automatminer: An automatic engine for predicting materials properties.) which can work if your dataset only has compositions (i.e., if structures are not available).

For your second question, do you have some example code we can try to reproduce the issue with? It might be the case that the materials project does not have structures matching the compositions you are looking for.

Thanks,
Alex

Note that CompositionToStructureFromMP() should only work if your compositions are ones that in the MP database, usually simple inorganic compounds like SiO2. If you are not seeing results but are confident the compositions are present in the Materials Project database please let us know the composition(s) that are failing.

Thank you for your replies.

Yes, the compositions that I am using are from Materials Project database itself. I am using binary nitrides.