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QMBench: A Research Level Benchmark for Quantum Materials Research

Yanzhen Wang
Yiyang Jiang
Diana Golovanova
Kamal Das
Hyeonhu Bae
Yufei Zhao
Huu-Thong Le
Abhinava Chatterjee
Yunzhe Liu
Chao-Xing Liu
Felipe H. da Jornada
Binghai Yan
Xiao-Liang Qi
Main:16 Pages
1 Figures
Bibliography:4 Pages
2 Tables
Abstract

We introduce QMBench, a comprehensive benchmark designed to evaluate the capability of large language model agents in quantum materials research. This specialized benchmark assesses the model's ability to apply condensed matter physics knowledge and computational techniques such as density functional theory to solve research problems in quantum materials science. QMBench encompasses different domains of the quantum material research, including structural properties, electronic properties, thermodynamic and other properties, symmetry principle and computational methodologies. By providing a standardized evaluation framework, QMBench aims to accelerate the development of an AI scientist capable of making creative contributions to quantum materials research. We expect QMBench to be developed and constantly improved by the research community.

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