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<p>The discovery and optimization of high-energy materials (HEMs) face challenges due to the computational expense and slow iteration of traditional methods. Neural network potentials (NNPs) have emerged as an efficient alternative to first-principles simulations. This study presents EMFF-2025, a general NNP model for C, H, N, and O-based HEMs, leveraging transfer learning with minimal data from DFT calculations. The model achieves DFT-level accuracy, predicting the structure, mechanical properties, and decomposition characteristics of 20 HEMs. Integrating EMFF-2025 with PCA and correlation heatmaps, we map the chemical space and structural evolution of these HEMs across temperatures. Surprisingly, EMFF-2025 uncovers that most HEMs follow similar high-temperature decomposition mechanisms, challenging the conventional view of material-specific behavior. EMFF-2025 offers a versatile computational framework for accelerating HEM design and optimization.</p><p></p>

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EMFF-2025: a general neural network potential for energetic materials with C, H, N, and O elements

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年11月17日

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  • Mingjie Wen,
  • Jiahe Han,
  • Wenjuan Li,
  • Xiaoya Chang,
  • Qingzhao Chu,
  • Dongping Chen

摘要

The discovery and optimization of high-energy materials (HEMs) face challenges due to the computational expense and slow iteration of traditional methods. Neural network potentials (NNPs) have emerged as an efficient alternative to first-principles simulations. This study presents EMFF-2025, a general NNP model for C, H, N, and O-based HEMs, leveraging transfer learning with minimal data from DFT calculations. The model achieves DFT-level accuracy, predicting the structure, mechanical properties, and decomposition characteristics of 20 HEMs. Integrating EMFF-2025 with PCA and correlation heatmaps, we map the chemical space and structural evolution of these HEMs across temperatures. Surprisingly, EMFF-2025 uncovers that most HEMs follow similar high-temperature decomposition mechanisms, challenging the conventional view of material-specific behavior. EMFF-2025 offers a versatile computational framework for accelerating HEM design and optimization.