“Quantum-based material’s calculations are a simulation activity, not a theoretical activity.”
It is a simulation activity because there are no changes happening in the theory of the scientific field. The quantum theory (Schrödinger etc.) is already well known and verified and it itself is not getting altered by the material’s calculations.

People may think it is theoretical because they think we are discovering new set of natural laws for each material, but this is not the case as everything still builds on the Schrödinger equation.