To understand materials, computational materials science employs modelling, simulation, theory, and informatics. Discovering new materials, defining material behavior and mechanisms, explaining experiments, and investigating materials theories are some of the key objectives. As a growing topic of materials science, it is comparable to computational chemistry and computational biology. The computational approach is quickly gaining traction as the third viable method of probing materials. The development of new computational methodologies, high-performance computer hardware, and powerful software environments is also accelerating.