Hi,

I have a cubic MD simulation box containing 56 molecules, the positions and orientations of these molecules will change during the simulations, and I have another crystal cell containing only 4 molecules, which has P2_1/c space symmetry group, we can treat it as a substructure. I want to find some crystal pattern which is similar to the small crystal cell in MD simulation box, how can I obtain the similarity between two cells? Or how can I characterize the similarity between them? Thank you very much!