Due to the rapid development of both the algorithms and high-performance computing (HPC) hardware, Computational Materials Science (CMS), which embraces physics, chemistry, computer science, and other fields, has become one of the most fascinating and fastest growing subjects of the past decade. In 2011 and 2017, the USA and China launched the Materials Genome Initiative (MGI), which not only boosted the development of CMS, but also put forward new challenges. The MGI aims to greatly shorten the time from discovery in the laboratory to deployment in industry. CMS plays a vital role in accelerating the search for novel materials, by combining multi-scale modeling and simulations, high throughput computations, machine leing and artificial intelligence.