Cover Image

Modeling crystal defects using defect-informed neural networks

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Yang, Ziduo, Liu, Xiaoqing, Zhang, Xiuying, Huang, Pengru, Novoselov, Kostya S., Shen, Lei
Format:	Preprint
Published:	2025
Subjects:	Materials Science Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

MoSi$_2$N$_4$-like crystals -- the new family of two-dimensional materials
by: Latychevskaia, Tatiana, et al.
Published: (2025)

Deuteration removes quantum dipolar defects from KDP crystals
by: Yang, Bingjia, et al.
Published: (2024)

Unsupervised identification of crystal defects from atomistic potential descriptors
by: Kývala, Lukáš, et al.
Published: (2024)

Scalable learning of macroscopic stochastic dynamics
by: Chen, Mengyi, et al.
Published: (2025)

Surface defects in carbon-doped hexagonal boron nitride for negative-contrast direct laser writing
by: Litvinov, Dmitrii, et al.
Published: (2026)

Multi-property directed generative design of inorganic materials through Wyckoff-augmented transfer learning
by: Yamazaki, Shuya, et al.
Published: (2025)

An Efficient High-Degree, High-Order Equivariant Graph Neural Network for Direct Crystal Structure Optimization
by: Yang, Ziduo, et al.
Published: (2026)

Accelerating point defect simulations using data-driven and machine learning approaches
by: Mannodi-Kanakkithodi, Arun, et al.
Published: (2026)

Nature of point defects in bulk hexagonal diamond
by: Zhu, Ling, et al.
Published: (2026)

Atomic and electronic structure of defects in hBN: enhancing single-defect functionalities
by: Qiu, Z., et al.
Published: (2021)

Screening of material defects using universal machine-learning interatomic potentials
by: Berger, Ethan, et al.
Published: (2025)

Scalable Crystal Structure Relaxation Using an Iteration-Free Deep Generative Model with Uncertainty Quantification
by: Yang, Ziduo, et al.
Published: (2024)

A quantitative phase-field model for void evolution in defect supersaturated environments: a novel introduction of defect reaction asymmetry
by: Rayaprolu, Sreekar, et al.
Published: (2023)

Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization
by: Yang, Ziduo, et al.
Published: (2025)

Coarse-grained crystal graph neural networks for reticular materials design
by: Korolev, Vadim, et al.
Published: (2023)

Imperfections are not 0 K: free energy of point defects in crystals
by: Mosquera-Lois, Irea, et al.
Published: (2023)

Oxygen-vacancy quantum spin defects in silicon carbide
by: Chen, Yu, et al.
Published: (2025)

Electronic structure and defect properties of Bi-doped GaN: origins of photoluminescence and optical absorption
by: Liu, Yujie, et al.
Published: (2025)

Theoretical investigation of the vertical dielectric screening dependence on defects for few-layered van der Waals materials
by: Singh, Amit, et al.
Published: (2024)

Physics-informed neural network framework for solving forward and inverse flexoelectric problems
by: Moon, Hyeonbin, et al.
Published: (2025)

Detecting charge transfer at defects in 2D materials with electron ptychography
by: Hofer, Christoph, et al.
Published: (2023)

doped: Python toolkit for robust and repeatable charged defect supercell calculations
by: Kavanagh, Seán R., et al.
Published: (2024)

Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability
by: Domínguez-Gutiérrez, F. J., et al.
Published: (2021)

A physics-informed neural network approach to the point defect model for electrochemical oxide film growth
by: Farooqi, Mohid, et al.
Published: (2025)

Electronic and optical properties of native point defects in CuInS$_2$ and CuGaS$_2$
by: Fried, Henry Phillip, et al.
Published: (2025)

Universal machine learning interatomic potentials poised to supplant DFT in modeling general defects in metals and random alloys
by: Shuang, Fei, et al.
Published: (2025)

Low-energy pathways lead to self-healing defects in CsPbBr$_3$
by: Miskin, Kumar, et al.
Published: (2024)

Comprehensive scheme for identifying defects in solid-state quantum systems
by: Cholsuk, Chanaprom, et al.
Published: (2023)

FE-PINNs: finite-element-based physics-informed neural networks for surrogate modeling
by: Sunil, Pranav, et al.
Published: (2024)

Accelerating point defect photo-emission calculations with machine learning interatomic potentials
by: Sharma, Kartikeya, et al.
Published: (2025)

Equivariant neural network for Green's functions of molecules and materials
by: Dong, Xinyang, et al.
Published: (2023)

Exact scattering cross section for lattice-defect scattering of phonons using the atomistic Green's function method
by: Ong, Zhun-Yong
Published: (2024)

Solute diffusion calculation in Fe-Si and Fe-Cr-Si multicomponent alloys
by: Miryashkin, Timofei, et al.
Published: (2024)

Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles
by: Chen, Wei, et al.
Published: (2023)

Machine learning-driven elasticity prediction in advanced inorganic materials via convolutional neural networks
by: Liu, Yujie, et al.
Published: (2025)

Spotting structural defects in crystals from the topology of vibrational modes
by: Huang, Long-Zhou, et al.
Published: (2024)

Physics-integrated Neural Network for Quantum Transport Prediction of Field-effect Transistor
by: Zhang, Xiuying, et al.
Published: (2024)

Structure and thermodynamics of defects in Na-feldspar from a neural network potential
by: Gorfer, Alexander, et al.
Published: (2024)

Role of defects in atom probe analysis of sol-gel silica
by: Eriksson, Gustav, et al.
Published: (2025)

Defect-free and defective adaptations of crystalline sheets to stretching deformation
by: Sun, Ranzhi, et al.
Published: (2025)