Many functional materials can be characterized by a specific pattern in their electronic band structure, for example, Dirac materials, characterized by a linear crossing of bands; topological insulators, characterized by a “Mexican hat” pattern or an effectively free electron gas, characterized by a parabolic dispersion. To find material realizations of these features, manual inspection of electronic band structures represents a relatively easy task for a small number of materials. However, the growing amount of data contained within modern electronic band structure databases makes this approach impracticable. To address this problem, we present an automatic graphical pattern search tool implemented for the electronic band structures contained within the Organic Materials Database. The tool is capable of finding user-specified graphical patterns in the collection of thousands of band structures from high-throughput calculations in the online regime. Using this tool, it only takes a few seconds to find an arbitrary graphical pattern within the ten electronic bands near the Fermi level for 26,739 organic crystals. The source code of the developed tool is freely available and can be adapted to any other electronic band structure database.

许多功能性材料的特征在于其电子能带结构中的特定图案，例如Dirac材料，其特征在于能带的线性交叉；拓扑绝缘体，特征在于“墨西哥帽”图案或特征在于抛物线形分散的有效自由电子气。为了找到这些特征的材料实现，对电子带结构的手动检查代表了少量材料的相对容易的任务。但是，现代电子频带结构数据库中包含的数据量不断增加，使这种方法不可行。为了解决这个问题，我们提出了一种自动图形模式搜索工具，该工具针对有机材料数据库中包含的电子能带结构而实现。该工具能够根据在线方案中的高通量计算，在成千上万个波段结构的集合中找到用户指定的图形模式。使用该工具，仅需几秒钟即可在费米能级附近的十个电子带中找到26,739个有机晶体的任意图形模式。开发工具的源代码是免费提供的，并且可以适用于任何其他电子乐队结构数据库。