Learning Magnetic Order Classification from Large-Scale Materials Databases

arXiv:2509.05909v3 Announce Type: replace-cross Abstract: The reliable identification of magnetic ground states remains a major challenge in high-throughput materials databases, where density functional theory (DFT) workflows often converge to ferromagnetic (FM) solutions. Here, we partially address this challenge by developing machine-learning classifiers trained on experimentally validated MAGNDATA magnetic materials, leveraging a limited number of simple compositional, structural, and electronic descriptors sourced from the Materials Project Database. Our propagation-vector classifiers achieve accuracies above 92%, outperforming a recent equivariant-neural-network study on a differently constructed dataset in reliably distinguishing between zero and nonzero propagation-vector structures, and exposing a systematic ferromagnetic bias inherent to the Materials Project database for more than 6840 candidate materials. In parallel, LightGBM and XGBoost models trained directly on the Materials Project labels achieve accuracies of 82% and 85%, respectively (with macro-F1 average scores of 66% and 63%), proving useful for large-scale screening for magnetic classes, when refined by MAGNDATA-trained classifiers. These results underscore the role of machine-learning techniques as corrective and exploratory tools, enabling more trustworthy databases and accelerating progress toward the identification of materials with various properties.

Abstract:The reliable identification of magnetic ground states remains a major challenge in high-throughput materials databases, where density functional theory (DFT) workflows often converge to ferromagnetic (FM) solutions. Here, we partially address this challenge by developing machine-learning classifiers trained on experimentally validated MAGNDATA magnetic materials, leveraging a limited number of simple compositional, structural, and electronic descriptors sourced from the Materials Project Database. Our propagation-vector classifiers achieve accuracies above 92%, outperforming a recent equivariant-neural-network study on a differently constructed dataset in reliably distinguishing between zero and nonzero propagation-vector structures, and exposing a systematic ferromagnetic bias inherent to the Materials Project database for more than 6840 candidate materials. In parallel, LightGBM and XGBoost models trained directly on the Materials Project labels achieve accuracies of 82% and 85%, respectively (with macro-F1 average scores of 66% and 63%), proving useful for large-scale screening for magnetic classes, when refined by MAGNDATA-trained classifiers. These results underscore the role of machine-learning techniques as corrective and exploratory tools, enabling more trustworthy databases and accelerating progress toward the identification of materials with various properties.

Main Text: 20 pages, 10 Figures & 8 Tables. Supplementary Tables are uploaded on Zenodo

Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG)

arXiv:2509.05909 [cond-mat.mtrl-sci]

(or arXiv:2509.05909v3 [cond-mat.mtrl-sci] for this version)

https://doi.org/10.48550/arXiv.2509.05909 Focus to learn more arXiv-issued DOI via DataCite

Phys. Rev. Materials 10, 074414 (2026)

https://doi.org/10.1103/qftr-2tfm Focus to learn more DOI(s) linking to related resources

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Learning Magnetic Order Classification from Large-Scale Materials Databases

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