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借助材料项目实现加速的数据驱动型材料科学。

Accelerated data-driven materials science with the Materials Project.

作者信息

Horton Matthew K, Huck Patrick, Yang Ruo Xi, Munro Jason M, Dwaraknath Shyam, Ganose Alex M, Kingsbury Ryan S, Wen Mingjian, Shen Jimmy X, Mathis Tyler S, Kaplan Aaron D, Berket Karlo, Riebesell Janosh, George Janine, Rosen Andrew S, Spotte-Smith Evan W C, McDermott Matthew J, Cohen Orion A, Dunn Alex, Kuner Matthew C, Rignanese Gian-Marco, Petretto Guido, Waroquiers David, Griffin Sinead M, Neaton Jeffrey B, Chrzan Daryl C, Asta Mark, Hautier Geoffroy, Cholia Shreyas, Ceder Gerbrand, Ong Shyue Ping, Jain Anubhav, Persson Kristin A

机构信息

Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.

Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA, USA.

出版信息

Nat Mater. 2025 Jul 3. doi: 10.1038/s41563-025-02272-0.

Abstract

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

摘要

材料项目于2011年正式启动,旨在通过高通量计算和开放数据推动材料发现向前发展。十多年后,材料项目已成为全球60多万名材料研究人员不可或缺的工具。这篇视角文章描述了材料项目作为一个数据平台和软件生态系统,如何帮助塑造数据驱动材料科学的研究。我们阐述了可持续软件和计算方法如何加速材料设计,同时在本质上变得更加开源和协作。接下来,我们展示材料项目用于理解和发现功能材料的案例。然后,我们描述了我们通过从数据架构、云资源到交互式网络应用程序等技术基础设施更新来满足不断扩大的用户群体需求的努力。最后,我们讨论更好地帮助研究界的机会,期望更易获取和易于理解的材料数据将带来材料知识的民主化和日益协作的社区。

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