Organic materials database: An open-access online database for data mining.
Organic materials database: An open-access online database for data mining.
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DOI：
10.1371/journal.pone.0171501
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发表时间：
2017
期刊：
影响因子：
3.7
通讯作者：
Balatsky AV
中科院分区：
文献类型：
--
作者：
Borysov SS;Geilhufe RM;Balatsky AV
我们提出了一个有机材料数据库（OMDB）托管数千个Kohn-Sham电子能带结构，可在http://omdb.diracmaterials.org在线免费访问。OMDB的重点在于迄今已知的纯有机和有机金属化合物的电子结构，态密度和其他性质。电子能带结构的计算使用密度泛函理论的晶体结构中包含的晶体学开放数据库。OMDB网络界面允许用户使用关于其电子结构的非平凡查询来检索具有指定目标属性的材料。我们说明了OMDB的使用，以及它如何通过数据挖掘技术成为搜索和预测新型功能材料的有机组成部分。作为一个具体的例子，我们提供了金属和半导体的数据挖掘结果，这在有机材料中是罕见的。
We present an organic materials database (OMDB) hosting thousands of Kohn-Sham electronic band structures, which is freely accessible online at http://omdb.diracmaterials.org. The OMDB focus lies on electronic structure, density of states and other properties for purely organic and organometallic compounds that are known to date. The electronic band structures are calculated using density functional theory for the crystal structures contained in the Crystallography Open Database. The OMDB web interface allows users to retrieve materials with specified target properties using non-trivial queries about their electronic structure. We illustrate the use of the OMDB and how it can become an organic part of search and prediction of novel functional materials via data mining techniques. As a specific example, we provide data mining results for metals and semiconductors, which are known to be rare in the class of organic materials.