MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art
MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art
复制标题
DOI：
10.1038/s41524-022-00750-6
复制
发表时间：
2022-04-11
影响因子：
9.7
通讯作者：
Wei，Lai
中科院分区：
文献类型：
--
作者：
Hu，Jianjun;Stefanov，Stanislav;Wei，Lai
大规模实验和计算材料数据的可用性和易于访问加速了材料性能预测、结构预测和材料生成设计的算法和模型的发展。然而，缺乏用户友好的材料信息学网络服务器严重限制了材料科学家在材料筛选、修补和设计空间探索的日常实践中广泛采用此类工具。在此，我们首先调查了当前的材料信息学网络应用程序，然后提出并开发了MaterialsAtlas.org，一个用于材料发现的基于网络的材料信息学工具箱，其中包括用于探索性材料发现的各种常规工具，包括材料的成分和结构有效性检查（例如电荷中性、电负性平衡、动态稳定性、鲍林规则）、材料性能预测（例如带隙、弹性模量、硬度和导热系数）、搜索假设材料和实用性工具。这些用户友好的工具可以在 http://www.materialsatlas.org 上免费访问。我们认为，此类材料信息学应用程序应该由社区广泛开发，以加快材料发现过程。
The availability and easy access of large-scale experimental and computational materials data have enabled the emergence of accelerated development of algorithms and models for materials property prediction, structure prediction, and generative design of materials. However, the lack of user-friendly materials informatics web servers has severely constrained the wide adoption of such tools in the daily practice of materials screening, tinkering, and design space exploration by materials scientists. Herein we first survey current materials informatics web apps and then propose and develop MaterialsAtlas.org, a web-based materials informatics toolbox for materials discovery, which includes a variety of routinely needed tools for exploratory materials discovery, including material’s composition and structure validity check (e.g. charge neutrality, electronegativity balance, dynamic stability, Pauling rules), materials property prediction (e.g. band gap, elastic moduli, hardness, and thermal conductivity), search for hypothetical materials, and utility tools. These user-friendly tools can be freely accessed at http://www.materialsatlas.org. We argue that such materials informatics apps should be widely developed by the community to speed up materials discovery processes.