I have to say computation is really a powerful tool to build new materials and predict their properties. We know that theorists made a lot of efforts to predict new compounds and new materials that do not exist in the real world. There are examples of the materials that were made by theory while later synthesized in experiments, like graphene, graphdiyne and silicene et al. So I agree that the new material can be designed from thought, of course, it would be great if it can be experimentally realized.