Some of the most successful approaches to structural design in materials chemistry have exploited strong directional bonds, whose geometric reliability lends predictability to solid‐state assembly. For example, metal–organic frameworks are an important design platform in materials chemistry. By contrast, the structure of molecular crystals is defined by a balance of weaker intermolecular forces, and small changes to the molecular building blocks can lead to large changes in crystal packing. Hence, empirical rules are inherently less reliable for engineering the structures of molecular solids. Energy–structure–function (ESF) maps are a new approach for the discovery of functional organic crystals. These maps fuse crystal‐structure prediction with the computation of physical properties to allow researchers to choose the most promising molecule for a given application, prior to its synthesis. ESF maps were used recently to discover a highly porous molecular crystal that has a high methane deliverable capacity and the lowest density molecular crystal reported to date (r = 0.41 g cm⁻³, SA_BET = 3425 m² g⁻¹). Progress in this field is reviewed, with emphasis on the future opportunities and challenges for a design strategy based on computed ESF maps.

中文翻译：

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能量-结构-功能图：用于材料发现的制图

在材料化学中，一些最成功的结构设计方法已经利用了牢固的方向键，其几何可靠性为固态组装提供了可预测性。例如，金属有机框架是材料化学中重要的设计平台。相比之下，分子晶体的结构是由较弱的分子间力的平衡来定义的，而对分子构件的小的改变会导致晶体堆积的大改变。因此，经验规则对于设计分子固体的结构本质上不太可靠。能量-结构-功能（ESF）图是发现功能性有机晶体的新方法。这些图将晶体结构预测与物理性质的计算融合在一起，使研究人员可以在合成之前为给定的应用选择最有希望的分子。ESF谱图最近用于发现具有高甲烷可输送能力和迄今为止报道的最低密度的分子晶体的高度多孔的分子晶体（r = 0.41 g cm^-3，SA _BET＝ 3425m ² g ^-1）。回顾了该领域的进展，重点是基于计算机化ESF图的设计策略的未来机遇和挑战。