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Seminar: Crystal structure prediction method MAGUS and its application

Jian Sun

Nanjing University 

Time: 3:30pm, Monday, Mar. 20, 2023

Location: Room 242, East 4, Zijingang Campus


In this talk, I will introduce the machinelearning and graph theory assisted crystal structure prediction method (MAGUS) [1] developed in my group. In addition, I will show some of our recent progress in the applications of this method to predict new compounds, including planetary minerals [2-6] and functional materials, including superhard, high energy density, and superconducting materials [7-8], etc. 

MAGUS code registration:



1. Kang Xia et al., “A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure search”, Sci. Bull. 63, 817 (2018).

2. Shuning Pan et al., “Magnesium oxide-water compounds at megabar pressure and implications on planetary interiors”, Nat. Commun. 14, 1165 (2023).

3. Hao Gao et al., “Superionic Silica-Water and Silica-Hydrogen Compounds in the Deep Interiors of Uranus and Neptune”, Phys. Rev. Lett. 128, 035702 (2022).

4. Cong Liu et al., “Multiple superionic states in helium-water compounds”, Nature Physics 15, 1065 (2019).

5. Cong Liu et al., “Plastic and Superionic Helium Ammonia Compounds under High Pressure and High Temperature”, Phys. Rev. X 10, 021007 (2020).

6. Cong Liu et al., “Mixed coordination silica at megabar pressure”, Phys. Rev. Lett. 126, 035701 (2021).

7. Nilesh P. Salke et al., “Tungsten hexanitride with single-bonded armchair-like hexazine structure at high pressure”, Phys. Rev. Lett. 126, 065702 (2021).

8. Xiaomeng Wang et al., “Pressure Stabilized Lithium-Aluminum Compounds with Both Superconducting and Superionic Behaviors”, Phys. Rev. Lett. 129, 246403 (2022).


孙建,南京大学物理学院和固体微结构物理国家重点实验室教授,国家杰出青年基金获得者(2021)。研究方向为:计算凝聚态与高压物理、材料设计、行星深部物质等。发展了机器学习和图论辅助的晶体结构预测新方法(MAGUS);预言了多个新材料,若干被实验证实;预言了若干系统在高温高压下的超离子态、塑晶态等新奇物态。已发表学术论文100余篇,重要期刊(Nat. Phys./Nat. Commun. /PRL/PRX/PNAS/JACS)论文20篇。曾获2011年中国国家自然科学二等奖(第五完成人)、2013年“国家海外高层次青年人才”、2014年国际高压领域青年科学家奖(Valkenburg奖)。担任高压物理专业委员会委员、计算材料学分会委员、高压化学专委会委员、《物理学进展》副主编、MRE和《高压物理学报》编委。