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cond-mat.mtrl-sci2026
MASON: Materials Atomistic Structure builder Operated in Natural language
Xinyue Zhang, Jixiang Li, Bin Shao +3
Building reliable atomistic models is a critical and often challenging step in first-principles calculations. Although large language model agents can assist with structure generat…
cond-mat.mtrl-sci2026
Fine-Tuning Small Language Models for Reliable VASP INCAR Generation
Xinyue Zhang, Jixiang Li, Bin Shao +3
Language models can prepare VASP INCAR files from natural-language requests, but so far only large proprietary cloud models come close to handling the tightly coupled, physics-sens…
cond-mat.mtrl-sci2026
INCARBench: A Benchmark for Scientific Configuration in VASP INCAR by Large Language Models
Bin Shao, Jixiang Li, Xinyue Zhang +3
Large language models (LLMs) are increasingly being integrated into first-principles computational workflows, yet their ability to configure scientific calculations remains poorly…