X-ray diffraction data-assisted structure searches

文章来源：Comput. Phys. Commun. 213, 40 (2016) 作者：Pengyue Gao, Qunchao Tong, Jian Lv, Yanchao Wang,

Construction of crystal structure prototype database: methods and applications

文章来源：J. Phys-Condens. Matter 29, 165901 (2017) 作者：Chuanxun Su, Jian Lv, Quan Li, Hui Wang, Lijun Zha

Computer-Assisted Inverse Design of Inorganic Electrides

文章来源：Phys. Rev. X 7, 011017 (2017) 作者：Yunwei Zhang, Hui Wang, Yanchao Wang, Lijun Zhang,

A database assisted protein structure prediction method via a swarm intelligence

文章来源：RSC Adv. 7, 39869 (2017) 作者：Pengyue Gao, Sheng Wang, Jian Lv, Yanchao Wang, an

Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential E

文章来源：Faraday Discuss. 211, 31 (2018) 作者：Qunchao Tong, Lantian Xue, Jian Lv, Yanchao Wang,

Interface structure prediction via CALYPSO method

文章来源：Sci. Bull. 64, 301(2019) 作者：Bo Gao, Pengyue Gao, Shaohua Lu, Jian Lv, Yanchao

An automated predictor for identifying transition states in solids

文章来源：NPJ Comput. Mater. 6, 16 (2020) 作者：Ketao Yin, Pengyue Gao, Xuecheng Shao, Bo Gao, Han

Crystal Structure Prediction via Efficient Sampling of the Potential Energy Surf

文章来源：Acc. Chem. Res. 55, 2068 (2022) 作者：Yanchao Wang, Jian Lv, Pengyue Gao and Yanming Ma

Perspective: Crystal structure prediction at high pressures

文章来源：J. Chem. Phys. 140, 040901 (2014) 作者：Yanchao Wang and Yanming Ma

Materials discovery via CALYPSO methodology

文章来源：J. Phys.: Condens. Matter 27, 203203 (2015) 作者：Yanchao Wang, Jian Lv, Li Zhu, Shaohua Lu, Ketao Y