Computer-aided Material Design

and Database/Model Library Development



We are committed to applying multi-scale simulation technology incorporating AI algorithm to materials development research, building materials database, model base, workflow, etc., promoting the exploration of micro-mechanism of materials, helping materials to be screened and designed, promoting computer-aided materials design.

According to the requirements of material development, the multi-scale simulation technology based on artificial intelligence algorithm is developed in cooperation with the basic theory and method team. At the same time, we keep close cooperation with famous materials R&D institutions and enterprises to to improve the efficiency of materials development according to the industrial demand.

Main research areas: high-performance structural materials (such as aluminum alloy, magnesium alloy, high-entropy alloy, etc.), new energy materials (such as lithium ion battery anode, cathode, electrolyte, organic-inorganic hybrid perovskite), organic luminescent materials, catalytic materials, etc.



The first theoretical prediction of hybrid nano-domain structures of organic-inorganic Perovskites at low-temperature

The microscopic mechanism of strengthening ultra-high temperature ceramics by grain boundary segregation


About Us



Our Team



Address:No.150 Chengfu Road, Haidian District, Beijing

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