5 citations · 9 across the 8 of their papers we have counts for
8 papers
Unlocking Multi-Component Bulk-Materials Molecular Dynamics with a Small-Footprint Machine Learning Interatomic Potential
Yucheng Ouyang, Xin Chen, Ying Liu +8
Bulk materials, as opposed to nanomaterials, require molecular dynamics (MD) simulations on a large spatial scale (~10^9 atoms or more) to adequately capture their atomic-scale phy…
Machine learning-driven elasticity prediction in advanced inorganic materials via convolutional neural networks
Yujie Liu, Zhenyu Wang, Hang Lei +6
Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for pr…
A Multi-Level Monte Carlo Tree Search Method for Configuration Generation in Crystalline Systems
Xiaoxu Li, Ge Xu, Huajie Chen +2
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures…
Projected gradient descent algorithm for crystal structure relaxation under a fixed unit cell volume
Yukuan Hu, Junlei Yin, Xingyu Gao +2
This paper is concerned with crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and form…
An adaptive preconditioning scheme for the self-consistent field iteration and generalized stacking-fault energy calculations
Sitong Zhang, Xingyu Gao, Haifeng Song +1
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potenti…
TensorMD: Scalable Tensor-Diagram based Machine Learning Interatomic Potential on Heterogeneous Many-Core Processors
Xin Chen, Yucheng Ouyang, Zhenchuan Chen +7
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extre…
Extend the random-walk shielding-potential viscosity model to hot temperature regime
Yuqing Cheng, Xingyu Gao, Qiong Li +3
The transport properties of matter have been widely investigated. In particular, shear viscosity over a wide parameter space is crucial for various applications, such as designing…
A force-based gradient descent method for atomic structure relaxation
Yukuan Hu, Xingyu Gao, Yafan Zhao +2
Force-based algorithms for atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along s…