Data-Driven Estimation of the interfacial Dzyaloshinskii-Moriya Interaction with Machine Learning

Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while first-principles methods often struggle with the noncollinear and incommensurate orders found in real materials. Here we introduce magnetic structure network (MSN), an E(3) equivariant graph neural network that predicts both collinear and non-collinear magnetic structures directly from atomic crystal structures, trained directly on experimentally determined structures from MAGNDATA. By proposing the primitive modulated structure representation (PMSR), we are able to encode commensurate and incommensurate structures in a unified way without symmetry assumptions. The model achieves strong performance across all modulation components and reconstructs experimental magnetic structures with high fidelity. Our approach provides a scalable framework for rapid magnetic structure prediction and opens a route to data-driven discovery of magnetic materials.

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.

This study proposes a novel approach to extract topological properties, specifically the Euler characteristic, from input images using neural networks without relying on large pre-existing datasets but with a single geometric image. Inspired by solid-state physics, where topological properties of magnetic structures are derived from spin field analysis, our model generates a unit vector field from an image, interpreted as a spin configuration. The Euler characteristic is then predicted by computing the skyrmion number of this generated spin configuration. Remarkably, the network learns to construct chiral magnetic textures without access to ground-truth chiral spin configurations, relying instead on only a single, simple geometric image and the straightforward skyrmion number computation. Furthermore, spin configurations generated by independently trained networks can be non-unique due to inherent degrees of freedom. To constrain these degrees of freedom and further refine the spin configuration, we incorporate a magnetic Hamiltonian, comprising exchange interaction, Dzyaloshinskii-Moriya (DM) interaction, and anisotropy, as an additional, physics-informed loss function. We validate the model's efficacy on complex geometrical shapes and demonstrate its applicability to practical tasks.