EXTENDED ABSTRACT: Materials Genome Engineering (MGE) integrates computational, experimental, and big data technologies to accelerate the development and application of new materials. Scientiffc computation plays a crucial role in this process. However, insufffcient computational power remains a major bottleneck in scientiffc computing, especially when dealing with complex systems, making it challenging to balance precision and efffciency. This also restricts researchers from using computational methods to gain a deeper understanding of materials. To address these challenges, many companies and organizations are actively exploring the use of high-performance computing technologies in materials research and development. For example, international chemical industry giants rely on a digital R&D platform to build more complex material models, signiffcantly shortening the development cycle and opening up new research directions. In China, leaders in the new energy and chemical industry are also advancing material research and development through efffcient computing platforms. Nevertheless, current scientiffc computing clusters still face various constraints, including energy consumption, data storage, and communication. To address these issues, we have adopted an integrated hardware and software platform provided by Alpha Dynamics, achieving deep integration and efffcient collaboration between software and hardware. This solution meets the demands for high-accuracy calculations in modern materials science, including large-scale, long-time, and multi-scale computations. We will further demonstrate and discuss the positive role of our scientiffc computing platform in advancing materials science through successful case studies.

Keywords: Materials Computation, Scientiffc Computing Platform