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Page 20 of 31 Shu et al. J. Mater. Inf. 2025, 5, 36 https://dx.doi.org/10.20517/jmi.2025.13

Figure 9. (A) Schematic structure of OOHs and the procedure of prediction and screening. Copyright 2019, American Chemical Society,
Reproduced with permission [144] ; (B) The composition and structure of AA′BB′X X ′ perovskites in the prediction set and the multi-step
3 3
screening process of discovering novel AA′BB′X X ′ perovskites according to the combination of ML and DFT calculation for PV
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application. Copyright 2023, Royal Society of Chemistry, Reproduced with permission [145] . OOHs: Octahedral oxyhalides; ML: machine
learning; DFT: density functional theory; PV: photovoltaic.

Figure 10. (A) Scheme of the proposed target-driven method. Selection of A-, B- and X-site elements, data generation based on the
combination of selected elements, use of tolerance factor. Schematic diagram of feature engineering and ML technology. Calculations of
crystal structures, electronic structures and thermodynamic stabilities of final candidates by DFT. Copyright 2021, Elsevier, Reproduced
with permission [146] ; (B) The impact of formation energy on the prediction results of energy above the hull is depicted; (C) The prediction
results of the bandgap and the heatmap of features based on the SHAP values. Copyright 2024, Wiley, Reproduced with permission [147] .
ML: Machine learning; DFT: density functional theory; SHAP: Shapley Additive exPlanations.

narrowing down to eight promising candidates demonstrating optimal direct band gaps and thermal
stability under ambient conditions. This selection process was specifically targeted toward identifying
materials with applicability in energy systems, such as CaAl O and CaGa S . Another work focuses on
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Haeckelite structures, characterized by their unique square-octagonal frameworks and potential applications
in various technological domains. Alibagheri et al. introduced an ML-based approach for identifying
[147]
synthesizable Haeckelite structures, a distinctive class known for their square-octagonal framework . This
study evaluated 1,083 candidate Haeckelite structures by analyzing formation energy, phase stability, and
electronic bandgap properties to identify structures with optimal stability and optoelectronic characteristics.