TCSP: a Template based crystal structure prediction algorithm and web server for materials discovery

• Published in: arXiv.org 2021-11
• Main Authors: Lai, Wei, Fu, Nihang, Siriwardane, Edirisuriya M D, Yang, Wenhui, Omee, Sadman Sadeed, Dong, Rongzhi, Xin, Rui, Hu, Jianjun
• Format: Article
• Language: English
• Subjects: Algorithms; Applications programs; Chemical fingerprinting; Crystal structure; First principles; Oxidation; Servers; Software; Substitutes
• ISSN: 2331-8422

Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first principle calculation based crystal structure prediction algorithms are applicable to relatively small systems and are out of reach of most materials researchers due to the requirement of high computing resources or the software cost related to ab initio code such as VASP. Several computational 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 algorithm (TCSP) and its companion web server, which makes this tool to be 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. Benchmark study on the ~98,290 formulas of the Materials Project database using leave-one-out evaluation shows that our algorithm can achieve high accuracy (for 13,145 target structures, TCSP predicted their structures with RMSD < 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 \url{www.materialsatlas.org/crystalstructure} on our MaterialsAtlas.org web app platform.