The materials computation sub-platform of the Center for Materials Genome Initiative (CMGI) was put into operation in June 2021. The Center is jointly built by the Institute of Physics (IOP), Chinese Academy of Sciences (CAS) and the Government of Beijing Municipality in Huairou Science City. Since the computation and data are important parts of the Center, the kick-start of the computation platform is indeed an iconic milestone of the Center.

Traditional materials research is often based on a "trial and error" mode, which limits the efficiency of material research and development. The material science community has a strong interest in accelerating materials innovation and optimization, especially materials related to industrial production. In order to accelerate the research and development of new materials and expand the national competitiveness, IOP decided to develop new high-throughput materials scientific computing technology a few years ago, which is a contemporary emerging technology that can greatly promote the development of materials science. Recently, CMGI scientists have used this technology to create a material genome database and cloud resource platform, providing researchers around the world with a trove of useful material science data.

In CMGI, the materials computation sub-platform adopted a set of highly advanced designs to delicately integrate the software and hardware together to meet the future needs of materials research. The material genome computing and data processing platform is China’s first “data-enhanced” supercomputing facility of its kind tailored for material genome applications. Many physical properties of materials (such as bond energy, structural stability, electronic structure, mechanical properties, etc.) can be quickly predicted through methods such as "first-principles calculations". And massive amounts of data about basic properties of materials can be obtained through high-throughput calculations. Hence, it becomes feasible to screen, predict, and discover new materials in an expedite and cost-effective manner with this supercomputing facility.

Previously, scientists in CMGI and Songshan Lake Materials Laboratory cooperated and launched China’s first world-class materials genome knowledgebase, namely Atomly.net, as early as August 2020. The newly constructed CMGI supercomputing facility has provided and will keep providing significant amounts of computational resources to the Atomly database. Taking advantage of this supercomputing facility, the Atomly database is currently comparable to or even surpassing many similar kinds of world-famous databases of western countries. At present, the database has accumulated high-quality calculation data of more than 180 thousand inorganic compounds, including the crystal structure and electronic structure of ~180,000 inorganic compounds, the dielectric property data of ~12,000 materials, the mechanical property data of ~8,000 inorganic compounds, and the thermodynamic phase diagrams of nearly 50,000 material systems. It provides a world-class data-driven infrastructure to the materials science community to bring massive high-quality inorganic material data to the fingertips of scientific researchers. Meanwhile, it introduces a revolutionary material data-driven platform to boost the material research and development through the screening, prediction and discovery of new materials. Up to now, the Atomly database has provided more than 100,000 data query services for more than 1,300 Chinese researchers, and has started to aid related research fields in energy materials, semiconductors and alloys.

CMGI is an interdisciplinary research center jointly built by CAS and the Government of Beijing Municipality. CMGI is one of the core projects of Beijing Huairou Science City and was among the first batch of interdisciplinary research centers built there. The project covers an area of 54 mu (36,000 square meters), with a construction area of 40,000 square meters. With an investment of RMB 550 million (USD 85.2 million), it is expected to be completed by December 2021. Exploring and applying the new research concepts of "Material Genome Initiative (MGI)", the project established an advanced platform for material exploration, and basic and applied research, which integrates materials calculation, big data processing, high-throughput material synthesis and characterization, and high-throughput technology research and development. Aiming to build a world-class comprehensive national materials research base, the Center can provide a wide range of new and high-quality materials for original basic research, and significantly boost the development of basic research and applied basic research in related fields. The construction of the project started in May 2017 and completed in April 2020. At present, the scientific research equipment related to the core indicators of the Center has been mostly procured. The renovation and construction of key laboratories and special-purpose rooms have been completed. The installation/testing rate has exceeded 90%. And the core sub-systems have entered operation.

CMGI "Data-enhanced" Supercomputers

Frontpage of Atomly.net Materials Science Database

Search page of Atomly.net Materials Science Database