3 papers
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…
cond-mat.mtrl-sci2025
Giant non-reciprocal band structure effect in a multiferroic material
Srdjan StavriÄ, Giuseppe Cuono, Baishun Yang +5
Multiferroic materials, characterized by the coexistence of ferroelectricity and ferromagnetism, may unveil band structures suggestive of complex phenomena and new functionalities.…