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Reliable estimation of heats of formation for energetic metal-organic materials: A structure-descriptor approach for defence applications
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Reliable estimation of heats of formation for energetic metal-organic materials: A structure-descriptor approach for defence applications
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Journal Article
Reliable estimation of heats of formation for energetic metal-organic materials: A structure-descriptor approach for defence applications
2026
Overview
This study presents a predictive model for condensed-phase heats of formation of metal-containing energetic complexes (MCECs) and energetic metal-organic frameworks (EMOFs), leveraging a dataset of 148 compounds. Using elemental composition, triazole rings, and metal presence, the model achieves high accuracy (R2 > 0.94, mean absolute error (MAE) ≈ 390 kJ/mol) for screening high-energy materials. It outperforms prior methods, particularly for polycyclic systems, offering a practical tool for safer design and risk assessment in defense and industrial applications.
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•A robust and transparent model is developed for predicting condensed phase heats of formation of MCECs and EMOFs.•The model leverages elemental composition, triazole ring content, and key metal atoms as structural descriptors.•Validation against 148 diverse experimental compounds demonstrates high predictive accuracy and generalizability.•The approach significantly improves predictions for complex and polycyclic energetic materials compared to previous models.•Reliable predictions support safer process design, risk assessment, and rational screening of hazardous energetic materials.
Publisher
Elsevier B.V,KeAi Publishing Communications Ltd,KeAi Communications Co., Ltd
