The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-Condensed Polybenzenoid Hydrocarbons,Journal of Chemical Information and Modeling

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The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-Condensed Polybenzenoid Hydrocarbons
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-07-26 , DOI: 10.1021/acs.jcim.2c00503
Alexandra Wahab ₁ , Lara Pfuderer ₁ , Eno Paenurk ₁ , Renana Gershoni-Poranne _{1,

2}

Affiliation

Chemical databases are an essential tool for data-driven investigation of structure–property relationships and for the design of novel functional compounds. We introduce the first phase of the COMPAS Project─a COMputational database of Polycyclic Aromatic Systems. In this phase, we developed two data sets containing the optimized ground-state structures and a selection of molecular properties of ∼34k and ∼9k cata-condensed polybenzenoid hydrocarbons (at the GFN2-xTB and B3LYP-D3BJ/def2-SVP levels, respectively) and placed them in the public domain. Herein, we describe the process of the data set generation, detail the information available within the data sets, and show the fundamental features of the generated data. We analyze the correlation between the two types of computations as well as the structure–property relationships of the calculated species. The data and insights gained from them can inform rational design of novel functional aromatic molecules for use in, e.g., organic electronics, and can provide a basis for additional data-driven machine- and deep-learning studies in chemistry.

中文翻译：

COMPAS 项目：多环芳烃系统的计算数据库。第 1 阶段：催化缩合聚苯烃

化学数据库是结构-性质关系的数据驱动研究和新型功能化合物设计的重要工具。我们介绍了 COMPAS 项目的第一阶段——多环芳烃系统的计算数据库。在这个阶段，我们开发了两个数据集，其中包含优化的基态结构和选择的~34k 和~9k cata分子特性-缩合多苯烃（分别在 GFN2-xTB 和 B3LYP-D3BJ/def2-SVP 水平）并将它们置于公共领域。在这里，我们描述了数据集生成的过程，详细说明了数据集中可用的信息，并展示了生成数据的基本特征。我们分析了两种计算类型之间的相关性以及计算物种的结构-性质关系。从他们那里获得的数据和见解可以为用于例如有机电子学的新型功能性芳香分子的合理设计提供信息，并可以为化学中其他数据驱动的机器学习和深度学习研究提供基础。

更新日期：2022-07-26

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