Is there a program to classify and compare structures with different composition?

I want to compare e.g. structure_1 with composition [2,1,4] and structure_2 with composition [16,8,32]. Maybe both structures are the same but the second one is a supercell of the other.

I'm considering the case in which the number of atoms is different, but with the same proportion of each one (the numbers of atoms of each type in one structure are integer multiples of the numbers of atoms of each type in the other structure). I need a program that is able to identify a supercell and determine whether its unit cell is an integer multiple of another structure's unit cell or not.

Automatically noticing that a given structure is a supercell and then being able to extract the unit cell for comparison would be nice. I have created a lot of structures with varying composition and probably most of them are the same but in different "sizes" or "volumes", so I need to know which ones are truly useful and new.

Can I use CrystalFp library to analyze different structures (e.g. of Ca2Si04) that don't have the same number of atoms? I have been reading and I do not know whether CrystalFp can do this if the structures have different compositions. If not, what about other programs?



You must log in to answer this question.