Starts 22 Jul 2026 11:00
Ends 22 Jul 2026 12:00
Central European Time
CMSP Seminar (Atomistic Simulation Seminar Series): CALYPSO structure prediction method and its application under high pressure
Euler Lecture Hall (Leonardo Building) and via Zoom
Pengyue Gao
(ICTP)
Abstract
The crystal structure of condensed matter serves as the foundation for a profound understanding of its macroscopic physical properties. The ability to theoretically and independently predict crystal structures not only facilitates the collaborative resolution of structural puzzles alongside experimental efforts but also enables the prediction of physical properties prior to experimentation. This, in turn, guides the experimental synthesis of new materials, realizing a new paradigm of theory-oriented materials research and development. Prof. Yanming Ma's group at Jilin University proposed an academic approach based on heuristic numerical solutions with physical constraints to identify the lowest energy states on potential energy surfaces. Following this idea, they developed the crystal structure prediction method and software known as CALYPSO (available at http://www.calypso.cn), which enables the prediction of crystal structures based solely on chemical composition. To date, CALYPSO has been u across more than 1,000 institutions in 79 countries and regions, with over 5,300 users—including teams led by Nobel laureates—signing licensing agreements for its use. Utilizing the CALYPSO software, peers in the scientific community have published more than 2,200 papers in journals such as Nature Chemistry, PRL, PNAS, and JACS.
The crystal structure of condensed matter serves as the foundation for a profound understanding of its macroscopic physical properties. The ability to theoretically and independently predict crystal structures not only facilitates the collaborative resolution of structural puzzles alongside experimental efforts but also enables the prediction of physical properties prior to experimentation. This, in turn, guides the experimental synthesis of new materials, realizing a new paradigm of theory-oriented materials research and development. Prof. Yanming Ma's group at Jilin University proposed an academic approach based on heuristic numerical solutions with physical constraints to identify the lowest energy states on potential energy surfaces. Following this idea, they developed the crystal structure prediction method and software known as CALYPSO (available at http://www.calypso.cn), which enables the prediction of crystal structures based solely on chemical composition. To date, CALYPSO has been u across more than 1,000 institutions in 79 countries and regions, with over 5,300 users—including teams led by Nobel laureates—signing licensing agreements for its use. Utilizing the CALYPSO software, peers in the scientific community have published more than 2,200 papers in journals such as Nature Chemistry, PRL, PNAS, and JACS.