I would prefer "Computational materials modeling", for the reasons I presented elsewhere (How does this site differ from the Chemistry.SE?):
I would see the site dropping in nicely alongside physics.se and chemistry.se. Computational materials science, including both solid state physics and quantum chemistry, is the third cornerstone of modern science. Experiments and theory have been complemented by simulations. The name of the site could maybe be adjusted to clarify this: I would prefer having the word "computational" somewhere in there.
The real nice thing about this is that the site already seems to have attracted people from both chemistry and physics, and both the molecular and crystalline side of things. This is a very good sign for the future.
"Materials modeling" is a bit ambiguous, whereas I see that this is really about computational chemistry and physics.