TCSP: a Template-Based Crystal Structure Prediction Algorithm for Materials Discovery
TCSP: a Template-Based Crystal Structure Prediction Algorithm for Materials Discovery
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DOI：
10.1021/acs.inorgchem.1c03879
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发表时间：
2022-06-06
影响因子：
4.6
通讯作者：
Hu, Jianjun
中科院分区：
文献类型：
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作者：
Wei, Lai;Fu, Nihang;Hu, Jianjun
快速准确的晶体结构预测（CSP）算法和Web服务器对于在无限的化学设计空间中探索和发现新材料是非常必要的。然而，目前，计算昂贵的第一性原理计算为基础的CSP算法适用于相对较小的系统，是遥不可及的大多数材料研究人员。一些团队已经使用元素替代方法来生成或预测新结构，但通常是以特别的方式。在这里，我们开发了一个基于模板的晶体结构预测（TCSP）算法及其配套的Web服务器，这使得所有材料研究人员都可以使用这个工具。我们的算法使用元素/化学相似性和氧化态来指导模板结构的选择，然后根据取代相容性对它们进行排名，并且可以在几分钟内返回多个预测和排名分数。对Materials Project数据库的98290个公式进行的基准研究表明，我们的算法可以对大部分公式实现高精度（对于13145个目标结构，TCSP预测其结构的均方根偏差< 0.1）。我们还利用TCSP发现了Ga-B-N系统的新材料，显示了其高通量材料发现的潜力。我们的用户友好的网络应用程序TCSP可以在我们的MaterialsAtlas.org网络应用程序平台上免费访问。www.materialsatlas.org/crystalstructure
Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for the exploration and discovery of new materials out of the infinite chemical design space. However, currently, the computationally expensive first-principles calculation-based CSP algorithms are applicable to relatively small systems and are out of reach of most materials researchers. Several teams have used an element substitution approach for generating or predicting new structures, but usually in an ad hoc way. Here we develop a template-based crystal structure prediction (TCSP) algorithm and its companion web server, which makes this tool accessible to all materials researchers. Our algorithm uses elemental/chemical similarity and oxidation states to guide the selection of template structures and then rank them based on the substitution compatibility and can return multiple predictions with ranking scores in a few minutes. A benchmark study on the 98290 formulas of the Materials Project database using leave-one-out evaluation shows that our algorithm can achieve high accuracy (for 13145 target structures, TCSP predicted their structures with root-mean-square deviation < 0.1) for a large portion of the formulas. We have also used TCSP to discover new materials of the Ga-B-N system, showing its potential for high-throughput materials discovery. Our user-friendly web app TCSP can be accessed freely at www.materialsatlas.org/crystalstructure on our MaterialsAtlas.org web app platform.