Understanding intermolecular interactions is fundamental to understanding the molecular stacking structures and some properties of energetic crystals, such as density, energy, mechanics, and sensitivity. The Hirshfeld surface method is a straightforward tool to reveal intermolecular interactions and nowadays has become increasingly popular in the field of energetic materials. This article highlights a wide range of applications of this method in describing intermolecular interactions including hydrogen bonding, π-stacking, halogen bonding, and lone pair−π (n−π) stacking, and molecular stacking patterns, and in predicting shear sliding characteristic and further impact sensitivity. Meanwhile, the roughness of the quantitative description of intermolecular interaction strength of the method, as a main shortcoming, is pointed out herein. Thus, this work is expected to guide the right and full use of the method. Besides, we present a perspective about using the Hirshfeld surface method to rapidly screen the molecular stacking mode and further impact sensitivity; thus, the fast screening of the two most important properties can be implemented, in combination with the existing mature energy prediction methods based on components. Thereby, a more reliable prediction procedure with an additional consideration of molecular stacking pattern will be produced, setting a basis for data-driven and crystal engineering research of energetic materials.

中文翻译：

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Hirshfeld曲面法及其在高能晶体中的应用

了解分子间相互作用是了解分子堆积结构和高能晶体的一些特性（如密度、能量、力学和灵敏度）的基础。Hirshfeld 表面法是揭示分子间相互作用的直接工具，如今在含能材料领域越来越流行。本文重点介绍了该方法在描述分子间相互作用（包括氢键、π-堆积、卤素键和孤对-π (n-π) 堆积和分子堆积模式）方面的广泛应用，以及在预测剪切滑动特性和进一步影响敏感性。同时，本文指出该方法分​​子间相互作用强度定量描述的粗糙是其主要缺点。因此，预计这项工作将指导正确和充分使用该方法。此外，我们提出了使用Hirshfeld表面法快速筛选分子堆积模式并进一步影响灵敏度的观点；因此，结合现有成熟的基于分量的能量预测方法，可以实现对两个最重要属性的快速筛选。因此，将产生一个额外考虑分子堆积模式的更可靠的预测程序，为含能材料的数据驱动和晶体工程研究奠定基础。结合现有成熟的基于分量的能量预测方法，可以实现对最重要的两个属性的快速筛选。因此，将产生一个额外考虑分子堆积模式的更可靠的预测程序，为含能材料的数据驱动和晶体工程研究奠定基础。结合现有成熟的基于分量的能量预测方法，可以实现对最重要的两个属性的快速筛选。因此，将产生一个额外考虑分子堆积模式的更可靠的预测程序，为含能材料的数据驱动和晶体工程研究奠定基础。