TY  - JOUR
AU  - Hilgers, Robin
AU  - Wortmann, Daniel
AU  - Blügel, Stefan
TI  - Machine Learning-based estimation and explainable artificial intelligence-supported interpretation of the critical temperature from magnetic ab initio Heusler alloys data
JO  - Physical review materials
VL  - 9
IS  - 4
SN  - 2475-9953
CY  - College Park, MD
PB  - APS
M1  - FZJ-2025-02414
SP  - 044412
PY  - 2025
AB  - Machine learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material properties beyond structure. In this work, we investigate the applicability and explainability of ML methods in the use case of estimating the critical temperature (𝑇c) for magnetic Heusler alloys calculated using ab initio methods determined materials-specific magnetic interactions and a subsequent Monte Carlo (MC) approach. We compare the performance of regression and classification models to predict the range of the 𝑇c of given compounds without performing the MC calculations. Since the MC calculation requires computational resources in the same order of magnitude as the density functional theory (DFT) calculation, it would be advantageous to replace either step with a less computationally intensive method such as ML. We discuss the necessity to generate the magnetic ab initio results to make a quantitative prediction of the 𝑇c. We used state-of-the-art explainable artificial intelligence (XAI) methods to extract physical relations and deepen our understanding of patterns learned by our models from the examined data.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:001495003900001
DO  - DOI:10.1103/PhysRevMaterials.9.044412
UR  - https://juser.fz-juelich.de/record/1041738
ER  -