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Author

Tao He

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Jul 2026

DynStabNet: A Deep Learning Framework for Fast Dynamical Stability Prediction of Crystal Structures.

DynStabNet is designed as a fast surrogate model to accelerate the prescreening of candidate structures prior to subsequent MLIP- or DFT-based phonon validation, and achieves an accuracy of 97% while reducing the evaluation time per structure from several hours to approximately 1 ms.

Haichao Li, Zian Chen, Tao He et al. · 0 citations
Aug 2026

A Toolset-First Paradigm Based on Large Language Model and Agent via Model Context Protocol for Intelligent Computation.

This work proposes a toolset-first paradigm for intelligent computation that decouples the tools from the agents via the model context protocol (MCP), and constructs four MCP servers, HEA-MCP, VASP-MCP, LAMMPS-MCP, and OpenClaw-MCP.

Jin Zhao, Haichao Li, Tao He et al. · 0 citations

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