“…It is this reason that many studies in the literature have focused on advancing computational tools and methods to model various types of materials. [10][11][12][13][14][15][16][17][18] Compared with solely predicting properties of known materials, designing new materials to achieve tunable properties is a more important problem for scientific and engineering purposes. In fact, predicting materials' properties and designing materials are quite different problems, in which the former is often referred to as a forward modeling problem and the latter is an inverse design problem.…”