Haifeng Song

Force-based gradient descent method for ab initio atomic structure relaxation

Xingyu Gao, Yukuan Hu, Ya-Fan Zhao, 2022, Physical Review B.

Lattice Distortion Optimized Hybridization and Superlubricity of MoS2/MoSe2 Heterointerfaces via Moiré Patterns

Jun Wang, Chengxiong Zou, Jinshan Li, 2022, Applied Surface Science.

Deep-learning potential method to simulate shear viscosity of liquid aluminum at high temperature and high pressure by molecular dynamics

Han Wang, Jun Fang, Haifeng Liu, 2021 .

Big data-assisted digital twins for the smart design and manufacturing of advanced materials: from atoms to products

B. Tang, W. Wang, Jinshan Li, 2022, Journal of Materials Informatics.

TensorKMC: Kinetic Monte Carlo Simulation of 50 Trillion Atoms Driven by Deep Learning on a New Generation of Sunway Supercomputer

Rongfen Lin, Honghui Shang, Yunquan Zhang, 2021, SC21: International Conference for High Performance Computing, Networking, Storage and Analysis.

TensorKMC

Yunquan Zhang, Honghui Shang, Xingyu Gao, 2021, Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis.

Discovering the ultralow thermal conductive A2B2O7-type high-entropy oxides through the hybrid knowledge-assisted data-driven machine learning

Xiubing Liang, W. Wang, Jun Wang, 2023, Journal of Materials Science & Technology.

Effects of solutes on thermodynamic properties of (TMZrU)C (TM = Ta, Y) medium-entropy carbides: a first-principles study

Xiao-qian Pan, Yonghong Lu, W. Wang, 2023, Journal of Materials Informatics.

Redesigning OpenKMC for Multi-Component Trillion-Atom Simulations on the New Sunway Supercomputer

Yunquan Zhang, Honghui Shang, Xingyu Gao, 2023, IEEE Transactions on Parallel and Distributed Systems.

Projected gradient descent algorithm for ab initio crystal structure relaxation under a fixed unit cell volume

Xingyu Gao, Yukuan Hu, Haifeng Song, 2024, Physical Review B.