The evolution of computational techniques is reshaping the landscape of scientific research and engineering. The innovative field of computational materials design integrates cutting-edge computational methodologies with artificial intelligence to advance our understanding of material properties and behavior across various length scales. By leveraging these computational techniques and big data generated through materials simulations, we aim to understand the complex physical and chemical nature of materials, explore vast materials spaces efficiently, and optimize material properties in a time- and cost-effective manner. Our research is poised to revolutionize traditional areas of study by providing unprecedented insights into materials. This will guide the design pathway for novel materials, ultimately enhancing our understanding of nature itself.