Artificial intelligence in action: building simulation and analysis tools for powder diffraction.

IF 1.8 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2025-09-01 Epub Date: 2025-09-04 DOI:10.1107/S2053273325007508

Paolo Scardi, Marcelo A Malagutti

引用次数: 0

Abstract

This paper explores the application of generative pre-trained transformer (GPT)-based large language models (LLMs) in the development of simulation and analysis tools for X-ray powder diffraction. We demonstrate how these models enable users with minimal programming experience to generate functional and efficient code through natural language prompts. The discussion highlights both the capabilities and limitations of LLM-assisted coding, offering insights into the practical integration of artificial intelligence for simulating and analysing simple X-ray powder diffraction patterns.

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人工智能在行动：粉末衍射模拟和分析工具的建立。

本文探讨了基于生成式预训练变压器（GPT）的大语言模型（LLMs）在x射线粉末衍射仿真和分析工具开发中的应用。我们将演示这些模型如何使具有最少编程经验的用户能够通过自然语言提示生成功能和高效的代码。讨论强调了llm辅助编码的能力和局限性，为模拟和分析简单的x射线粉末衍射模式的人工智能的实际集成提供了见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.