An integrated 'workbench' environment for Quantum Crystallography
量子晶体学的集成“工作台”环境
基本信息
- 批准号:EP/W029588/1
- 负责人:
- 金额:$ 51.03万
- 依托单位:
- 依托单位国家:英国
- 项目类别:Research Grant
- 财政年份:2022
- 资助国家:英国
- 起止时间:2022 至 无数据
- 项目状态:未结题
- 来源:
- 关键词:
项目摘要
For the last century X-ray crystallography has been the gold standard analytical technique to determine the molecular structure of a crystalline material: it resolves the types of atoms in a chemical and their positions relative to each other.Quantum Crystallography (QCr) calculates structure and properties at the resolution of the electron. This step up in resolution from the atomic level is akin to the difference between being able to observe a microscopic organism and being able to image a cell. QCr is an exciting approach combining traditional diffraction techniques with quantum mechanical calculations, resulting in much improved chemical/crystal structures and the ability to calculate a great number of associated properties in significant detail - it is in essence a new science in its own right.QCr is therefore set to become the fundamental underpinning approach to understanding materials structure and properties for the next century and will be applied across chemistry, physics, materials and biological sciences.Many facets of this technique have been developed by numerous groups from a broad background of disciplines (ranging from computational physics, through chemical crystallography to biological systems simulation). These contributions have produced a multitude of stand-alone software throughout the last three decades, some of which are now unsupported and only available in line with the tools and computing power available when they were written. Therefore, despite its enormous potential, the future of QCr is currently in the hands of a few experts and practiced only in certain groups or sub-disciplines.This project will bring these programs together seamlessly and integrate them with more established crystallographic software, thus providing a lower barrier to use and the front-end tools enabling intuitive working with only modest levels of training necessary. This will enable a much wider user base to exploit the power of QCr. The need for this has been recognised in a range of community engagement workshops and discussion meetings. Accordingly, it is now highly recommended by the crystallographic commissions of The International Union of Crystallography and The European Crystallographic Association.We will follow the example of the Structural Biology and High-Performance Computing communities (e.g. https://cci.lbl.gov/cctbx_docs/index.html and http://www.phenix-online.org/) in developing a community-driven platform with a plug-in framework for different codes. Using established standards developed within the community it will be possible to support integrated workflows for many different use cases across a range of current and future software. Furthermore, this project, in conjunction with the international crystallographic commissions, will drive forward the extension of established standards to specifically support QCr, which will also generate benefits in other areas such as data management, publishing and data/model reuse. Research Software Engineers at Southampton & Durham will build on existing frameworks (the cctbx) and develop the platform, assemble known and new QCr components and combine existing diverse software into a user-friendly, extensible and maintainable workbench. The team includes members with considerable standing in both QCr and the wider general crystallography communities and through this will enable continued, deep engagement with both developer and user groups. The platform will therefore evolve through community consensus, use and feedback. We envisage sustainability of this project as a result of the growth of a community of contributors and users. Specifically, we plan to follow the approach of a Collaborative Computing Project (https://www.ccp.ac.uk/), whereby a maintained and curated system provides the focus for the engagement and coordination of developers, a community workhorse tool and an ideal training platform.
在上个世纪,X射线晶体学一直是确定晶体材料分子结构的黄金标准分析技术:它可以解析化学物质中原子的类型以及它们之间的相对位置。量子晶体学(QCr)在电子的分辨率上计算结构和性质。从原子水平上提高分辨率类似于能够观察到显微生物和对细胞成像。QCr是一种结合传统衍射技术和量子力学计算的令人兴奋的方法,导致大大改进的化学/晶体结构和以显著细节计算大量相关性质的能力-因此,QCr将成为下一个世纪理解材料结构和性质的基本方法,并将在未来的20年内得到应用。该技术的许多方面已经由来自广泛学科背景的许多小组开发(从计算物理学到化学晶体学到生物系统模拟)。在过去的三十年里,这些贡献产生了大量的独立软件,其中一些现在不受支持,只能在编写时使用工具和计算能力。因此,尽管QCr具有巨大的潜力,但它的未来目前掌握在少数专家手中,并且仅在某些小组或子学科中进行实践。该项目将无缝地将这些程序结合在一起,并将其与更成熟的晶体学软件集成,从而提供更低的使用门槛和前端工具,只需适度的培训即可实现直观的工作。这将使更广泛的用户群能够利用QCr的功能。在一系列社区参与研讨会和讨论会上,人们认识到了这一点。因此,它现在受到国际晶体学联合会和欧洲晶体学协会晶体学委员会的强烈推荐。我们将效仿结构生物学和高性能计算社区(例如https://cci.lbl.gov/cctbx_docs/index.html和http://www.phenix-online.org/)开发一个社区驱动的平台,具有用于不同代码的插件框架。使用在社区内开发的既定标准,将有可能支持跨一系列当前和未来软件的许多不同用例的集成工作流程。此外,该项目与国际晶体学委员会合作,将推动扩展已建立的标准,以专门支持QCr,这也将在数据管理,发布和数据/模型重用等其他领域产生效益。研究软件工程师在南安普顿和达勒姆将建立在现有的框架(cctbx)和开发平台,组装已知和新的QCr组件和联合收割机现有的各种软件到一个用户友好的,可扩展的和可维护的工作台。该团队包括在QCr和更广泛的一般晶体学社区中具有相当地位的成员,通过这将使开发人员和用户群体能够持续深入地参与。因此,该平台将通过社区共识、使用和反馈来发展。我们设想,随着贡献者和用户社区的增长,该项目将具有可持续性。具体而言,我们计划遵循协作计算项目(https://www.ccp.ac.uk/)的方法,通过该方法,维护和策划的系统为开发人员的参与和协调提供了重点,社区主力工具和理想的培训平台。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Simon Coles其他文献
Simon Coles的其他文献
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{{ truncateString('Simon Coles', 18)}}的其他基金
A National Electron Diffraction Facility for Nanomaterial Structural Studies
用于纳米材料结构研究的国家电子衍射装置
- 批准号:
EP/X014444/1 - 财政年份:2023
- 资助金额:
$ 51.03万 - 项目类别:
Research Grant
Core Equipment to leverage world class National Crystallography Service facilities
核心设备利用世界一流的国家晶体学服务设施
- 批准号:
EP/X034704/1 - 财政年份:2023
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$ 51.03万 - 项目类别:
Research Grant
The UK National Crystallography Service 2022-27
英国国家晶体学服务中心 2022-27
- 批准号:
EP/W02098X/1 - 财政年份:2022
- 资助金额:
$ 51.03万 - 项目类别:
Research Grant
Core Equipment to underpin the National Crystallography Service 2020-
支撑国家晶体学服务2020的核心设备-
- 批准号:
EP/V032992/1 - 财政年份:2020
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$ 51.03万 - 项目类别:
Research Grant
An EPSRC National Research Facility to facilitate Data Science in the Physical Sciences: The Physical Sciences Data science Service (PSDS)
EPSRC 国家研究机构,旨在促进物理科学中的数据科学:物理科学数据科学服务 (PSDS)
- 批准号:
EP/S020357/1 - 财政年份:2019
- 资助金额:
$ 51.03万 - 项目类别:
Research Grant
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