arXiv subjects

Shuning Pan

Publications and source records attributed to Shuning Pan.

3 recordsLinked to original sources

arXiv2026

NEPMaker: Active learning of neuroevolution machine learning potential for large cells

Machine learning potentials (MLPs) achieve near first-principles accuracy but often fail for atomic environments outside the training distribution. Active learning can mitigate this limitation; however, its application to large-scale simulations is hindered by the prohibitive cost of labeling entire configurations. Here, we develop a D-optimality-driven active learning framework for the neuroevolution potential (NEP) implemented within the GPUMD package, named NEPMaker. Extrapolative atomic environments are identified on-the-fly and embedded into locally periodic structures, where boundary atoms are optimized to remain close to the training distribution. This strategy enables large-scale simulations to directly contribute to dataset construction, significantly reducing extrapolation errors while improving model robustness and transferability. The proposed framework provides a scalable route for constructing reliable machine learning potentials in complex materials systems, including those involving defects, interfaces, and phase transitions.

physics.comp-ph↗

arXiv2022

Prediction of surface reconstructions using MAGUS

In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph theory assisted universal structure searcher (MAGUS). In addition to random structures generated with specific lattice symmetry, we made full use of bulk materials to obtain a better distribution of population energy, namely, randomly appending atoms to a surface cleaved from bulk structures or moving/removing some of the atoms on the surface, which is inspired by natural surface reconstruction processes. In addition, we borrowed ideas from cluster predictions to spread structures better between different compositions, considering that surface models of different atom numbers usually have some building blocks in common. To validate this newly developed module, we tested it with studies on the surface reconstructions of Si (100), Si (111) and 4H-SiC(1-102)-c(2x2), respectively. We successfully gave the known ground states as well as a new SiC surface model in an extremely Si-rich environment.

cond-mat.mtrl-sci↗

arXiv2021

Superionic silica-water and silica-hydrogen compounds under high pressure

Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus and Neptune. Thus, it is of fundamental importance to investigate their states and possible reactions under the planetary conditions. Here, using advanced crystal structure searches and first-principles calculations in the Si-O-H system, we find that a silica-water compound (SiO2)2(H2O) and a silica-hydrogen compound SiO2H2 can exist under high pressures above 450 and 650 GPa, respectively. Further simulations reveal that, at high pressure and high temperature conditions corresponding to the interiors of Uranus and Neptune, these compounds exhibit superionic behavior, in which protons diffuse freely like liquid while the silicon and oxygen framework is fixed as solid. Therefore, these superionic silica-water and silica-hydrogen compounds could be regarded as important components of the deep mantle or core of giants, which also provides an alternative origin for their anomalous magnetic fields. These unexpected physical and chemical properties of the most common natural materials at high pressure offer key clues to understand some abstruse issues including demixing and erosion of the core in giant planets, and shed light on building reliable models for solar giants and exoplanets.

cond-mat.mtrl-sci↗