Publications

We foster an active and innovative culture within our research group.

Featured Publications

EAC-Net: Predicting real-space charge density via equivariant atomic contributions

Journal of Chemical Theory and Computation

A pre-trained deep potential model for sulfide solid electrolytes with broad coverage and high accuracy

npj Computational Materials 11 (1), 266

Spontaneous curvature in two-dimensional van der Waals heterostructures

Nature Communications 16 (1), 717

Developing fatigue-resistant ferroelectrics using interlayer sliding switching

Science 385 (6704), 57-62

Switching Two-Dimensional Sliding Ferroelectrics by Mechanical Bending

Physical Review Letter, 134(7):076101

Ferroelastic TwinWall-Mediated Ferroelectriclike Behavior and Bulk Photovoltaic Effect in SrTiO3

Physical Review Letters , 132 (17): 176801

Ultrafast switching dynamics of the ferroelectric order in stacking-engineered ferroelectrics

Acta Materialia, 262:119416

SELECTED PUBLICATIONS

2026

Atomworld: A benchmark for evaluating spatial reasoning in large language models on crystalline materials

Taoyuze Lv, Alexander Chen, Fengyu Xie, Chu Wu, Jeffrey Meng, Dongzhan Zhou, Yingheng Wang, Bram Hoex, Zhicheng Zhong, Tong Xie

ICML 2026

EAC-Net: Predicting real-space charge density via equivariant atomic contributions

Xuejian Qin, Taoyuze Lv, Zhicheng Zhong

Journal of Chemical Theory and Computation 22 (9), 4813-4821

Uncovering coupled ionic-polaronic dynamics and interfacial enhancement in LixFePO4

Fengyu Xie, Yuxiang Gao, Ruoyu Wang, Zhicheng Zhong

Physical Review B 113 (2), 024105

Neural network impurity solver for real-frequency dynamical mean-field theory

Fenglin Deng, Yi Lu, Xiaodong Cao, Zhicheng Zhong

Physical Review B 114 (16), 165134

A Pretrain-Finetune-Distill framework for machine learning force fields in doping engineering of solid-state electrolytes

Hongyu Wu, Ruoyu Wang, Xin Chen, Zhicheng Zhong

AI for Science 2 (1), 015005

BJ-MSD: An improved method for ionic diffusion coefficient calculation from molecular dynamics

Yuxiang Gao, Xiaodong Cao, Zhicheng Zhong

Transactions of Materials Research, 100163

Temperature-Driven Structural Phase Transitions in SmNiO3: Insights from Molecular Dynamics Simulations

Guoyong Shi, Fenglin Deng, Ri He, Dachuan Chen, Xuejiao Chen, Sen Yang, Zhicheng Zhong, Peiheng Jiang

Chinese Physics B

Study on Cu50Zr50 Metallic Glass Based on Machine Learning Force Field: Correlation between Virial and Equipartition Theorem Violations and Atomic-Scale Dynamic Behaviors

WenLiang Shi, YanYu Zhang, HongYu Wu, KeKe Chang, ZhiCheng Zhong

Chinese Physics B

Microscopic origins of velocity and temperature dependent friction in unpassivated amorphous carbon

Wenliang Shi, Yanyu Zhang, Hongyu Wu, Kai Xu, Zhicheng Zhong, Keke Chang

Friction

2025

Spontaneous curvature in two-dimensional van der Waals heterostructures

Yuxiang Gao, Fenglin Deng, Ri He, Zhicheng Zhong

Nature Communications 16 (1), 717

A pre-trained deep potential model for sulfide solid electrolytes with broad coverage and high accuracy

Ruoyu Wang, Mingyu Guo, Yuxiang Gao, Xiaoxu Wang, Yuzhi Zhang, Bin Deng, Mengchao Shi, Linfeng Zhang, Zhicheng Zhong

npj Computational Materials 11 (1), 266

PFD: Automatically Generating Machine Learning Force Fields from Universal Models

Ruoyu Wang, Yuxiang Gao, Hongyu Wu, Zhicheng Zhong

arXiv preprint arXiv:2502.20809

Soliton-like domain wall motion in sliding ferroelectrics with ultralow damping

Yubai Shi, Yuxiang Gao, Hua Wang, Bingwen Zhang, Zhicheng Zhong, Ri He

Physical Review B 112 (3), 035421

Switching two-dimensional sliding ferroelectrics by mechanical bending

Ri He, Hua Wang, Fenglin Deng, Yuxiang Gao, Bingwen Zhang, Yubai Shi, Run-Wei Li, Zhicheng Zhong

Physical Review Letters 134 (7), 076101

Domain and switching dynamics in antiferroelectric PbZrO3: Machine learning molecular dynamics simulation

Yubai Shi, Ruoyu Wang, Zhicheng Zhong, Yao Wu, Shi Liu, Liang Si, Ri He

Materials Genome Engineering Advances, e70012

Atomic-scale imaging of frequency-dependent phonon anisotropy

Xingxu Yan, Paul M Zeiger, Yifeng Huang, Haoying Sun, Jie Li, Chaitanya A Gadre, Hongbin Yang, Ri He, Toshihiro Aoki, Zhicheng Zhong, Yuefeng Nie, Ruqian Wu, Ján Rusz, Xiaoqing Pan

Nature, 1-7

Defect Engineering for Tailoring Lithium-Ion Conduction in Layered Antiperovskite Li₇O₂Br₃ Solid-State Electrolytes Using a Machine-Learning Potential

Jiajia Liu, Yuxiang Gao, Zhicheng Zhong

Journal of Alloys and Compounds, 184679

All publications listed in: Google Scholar

*: These authors contributed equally to this study and share the first authorship.
#: Co-corresponding author.

Publications

Featured Publications

EAC-Net: Predicting real-space charge density via equivariant atomic contributions

A pre-trained deep potential model for sulfide solid electrolytes with broad coverage and high accuracy

Spontaneous curvature in two-dimensional van der Waals heterostructures

Developing fatigue-resistant ferroelectrics using interlayer sliding switching

Switching Two-Dimensional Sliding Ferroelectrics by Mechanical Bending

Ferroelastic TwinWall-Mediated Ferroelectriclike Behavior and Bulk Photovoltaic Effect in SrTiO3

Ultrafast switching dynamics of the ferroelectric order in stacking-engineered ferroelectrics

SELECTED PUBLICATIONS​

2026

2025

2024

SELECTED PUBLICATIONS