APEX: an automated cloud-native material property explorer

IF 9.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

npj Computational Materials Pub Date : 2025-04-02 DOI:10.1038/s41524-025-01580-y

Zhuoyuan Li, Tongqi Wen, Yuzhi Zhang, Xinzijian Liu, Chengqian Zhang, A. S. L. Subrahmanyam Pattamatta, Xiaoguo Gong, Beilin Ye, Han Wang, Linfeng Zhang, David J. Srolovitz

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引用次数: 0

Abstract

The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design. This depends on the availability of accurate descriptions of atomic bonding and an efficient means for determining materials properties. We present an efficient, robust platform for calculating materials properties from a wide-range of atomic bonding descriptions, i.e., APEX, the Alloy Property Explorer. APEX enables the rapid evolution of interatomic potential development and optimization, which is of particular importance in fine-tuning new classes of general AI-based foundation models for applications in materials science and engineering. APEX is an open-source, extendable, cloud-native platform for material property calculations using a range of atomistic simulation methodologies that effectively manages diverse computational resources and is built upon user-friendly features including automatic results visualization, a web-based platform and a NoSQL database client. It is designed for expert and non-specialist users, lowering the barrier to entry for interdisciplinary research within an “AI for Materials” framework. We describe the foundation and use of APEX, as well as provide two examples of its application to properties of titanium and 179 metals and alloys for a wide-range of bonding descriptions.

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APEX：一个自动的云原生材料属性浏览器

通过原子模拟方法快速评估材料性能的能力是许多新的基于人工智能的材料识别和设计方法的基础。这取决于原子键合的准确描述和确定材料性质的有效方法。我们提出了一个高效、强大的平台，用于从广泛的原子键描述中计算材料性能，即APEX，合金性能探索者。APEX实现了原子间势开发和优化的快速发展，这对于材料科学和工程应用中基于通用人工智能的新类别基础模型的微调尤其重要。APEX是一个开源的、可扩展的、云原生的材料属性计算平台，使用一系列原子模拟方法，有效地管理各种计算资源，并建立在用户友好的功能上，包括自动结果可视化、基于web的平台和NoSQL数据库客户端。它是为专家和非专业用户设计的，在“材料人工智能”框架内降低了跨学科研究的进入门槛。我们描述了APEX的基础和使用，并提供了两个应用于钛和179种金属和合金性能的例子，用于广泛的键合描述。

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来源期刊

npj Computational Materials Mathematics-Modeling and Simulation

CiteScore

15.30

自引率

5.20%

发文量

229

审稿时长

6 weeks

期刊介绍： npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.