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cond-mat.mtrl-sci2026
Small-supercell and Small-dataset Training Strategy of Machine Learning Interatomic Potentials for Point Defects
Zhenxing Dai, Mingjue Ni, Xinpeng Li +3
Machine learning interatomic potentials (MLIPs) can treat large-scale material systems with near first-principles accuracy and have been widely used to accelerate point-defect simu…
cond-mat.mtrl-sci2026
Machine learning Hamiltonian enables scalable and accurate defect calculations: The case of oxygen vacancies in amorphous SiO
Zhenxing Dai, Zhong Yang, Mingjue Ni +4
Point defects critically influence the properties of materials and devices, yet density functional theory (DFT) remains computationally demanding for defect supercell calculations.…