CALYPSO: A method for crystal structure prediction. - Yanchao Wang 003; Jian Lv 002; Li Zhu; Yanming Ma (Comput. Phys. Commun., 2012)

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory. - Wenhui Mi; Xuecheng Shao; Chuanxun Su; Yuanyuan Zhou; Shoutao Zhang; Quan Li; Hui Wang; Lijun Zhang 017; Maosheng Miao; Yanchao Wang 003; Yanming Ma (Comput. Phys. Commun., 2016)

X-ray diffraction data-assisted structure searches. - Pengyue Gao; Qunchao Tong; Jian Lv 002; Yanchao Wang 003; Yanming Ma (Comput. Phys. Commun., 2017)

Large-scale ab initio simulations for periodic system. - Xuecheng Shao; Qiang Xu; Sheng Wang; Jian Lv 002; Yanchao Wang 003; Yanming Ma (Comput. Phys. Commun., 2018)

Boosting crystal structure prediction via symmetry. - Yanchao Wang 003 (Nat. Comput. Sci., 2025)