NMR crystallography is a powerful tool with applications in structural characterization and crystal structure verification, to name two. However, applying this tool presents several challenges, especially for industrial users, in terms of consistency, workflow, time consumption, and the requirement for a high level of understanding of experimental solid-state NMR and GIPAW-DFT calculations. Here, we have developed a series of fully parameterized scripts for use in Materials Studio and TopSpin, based on the .magres file format, with a focus on organic molecules (e.g. pharmaceuticals), improving efficiency, robustness, and workflow. We separate these tools into three major categories: performing the DFT calculations, extracting & visualizing the results, and crystallographic modelling. These scripts will rapidly submit fully parameterized CASTEP jobs, extract data from the calculations, assist in visualizing the results, and expedite the process of structural modelling. Accompanied with these tools is a description on their functionality, documentation on how to get started and use the scripts, and links to video tutorials for guiding new users. Through the use of these tools, we hope to facilitate NMR crystallography and to harmonize the process across users.

NMR 晶体学是一种强大的工具，在结构表征和晶体结构验证等方面都有应用，仅举两例。然而，应用该工具在一致性、工作流程、时间消耗以及对实验固态 NMR 和 GIPAW-DFT 计算的高度理解的要求方面提出了一些挑战，特别是对于工业用户而言。在这里，我们开发了一系列完全参数化的脚本，用于 Materials Studio 和 TopSpin，基于 .magres 文件格式，重点关注有机分子（例如药物），提高效率、稳健性和工作流程。我们将这些工具分为三大类：执行 DFT 计算、提取和可视化结果以及晶体建模。这些脚本将快速提交完全参数化的 CASTEP 作业，从计算中提取数据，帮助可视化结果，并加快结构建模过程。随附这些工具的是对其功能的描述、有关如何开始和使用脚本的文档，以及用于指导新用户的视频教程链接。通过使用这些工具，我们希望促进 NMR 晶体学并协调用户之间的过程。