What is a framework to generate crystal structures for different metallic compound and then calculate its respective descriptors

Groups Cheminformatics
1

I want to calculate several descriptors for crystal structures (mainly fcc, but could extend to others like bcc etc.) of metallic compounds (for example Ag3Au, Al3Ag etc.) What is a good way to calculate the descriptors for several of them?

In other chemical compound, you can search for the MOL/SMILES files and then use other descriptors calculators available (Dragon/PaDEL/ etc.). Can we do the same for crystalline compound?

2

Hi,

Though something may exist, I'm not aware of any "cheminformatics-like" functionality for crystalline materials available in KNIME.

-greg