CCP-NC supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers, and application scientists by developing and integrating software across the area of NMR crystallography. This is an emerging field, recently recognised by the International Union of Crystallography, defined as the combined use of experimental NMR and computation to provide new insight, with atomic resolution, into structure, disorder, and dynamics in the solid state.
Support for the research community includes, but is not limited to:
| Development | Electronic structure calculations | Training | HPC access |
| CCP-NC develops and contributes to data processing and visualisation tools | Enabling the use of state-of-the-art electronic structure calculations | Training and practical support for ab initio calculation of NMR parameters | CCP-NC has an allocation of computational time on Young a Tier2 facility hosted in UCL. Members of the UK solid-state NMR community can apply for an account. See the user guide for information on how to run jobs on Young. |
A JavaScript, JMol-based viewer for computed NMR data in the Magres file format.
A new and improved visualization tool for predicted NMR parameters. Please contribute bug reports and feature requests to the github issues tracker.
CCP-NC has developed a repository for the results of first principles calculations of NMR data for solid-state structures. The supported file format is the .magres format used by CASTEP and other calculation codes, such as Quantum ESPRESSO.
Researchers who have generated magres files are encouraged to upload them to this repository, and so make them easily accessible to the wider community. Initially this will function simply as a data repository, but the data will be integrated with international data-sharing and database initiatives over the next few years. Note that you will require an ORCID id in order to deposit data.
CASTEP pseudopotential strings and data for the elements
The CCP-NC is funded by the Engineering and Physical Sciences Research Council (EPSRC) grant: EP/T026642/1. To acknowledge CCP-NC support, text of one of the forms below should be used:
This work was facilitated by software tools (specifically X and Y) developed by the Collaborative Computing Project for NMR Crystallography, funded by EPSRC grant EP/T026642/1.
OR
This work directly benefitted from networking / training activities run by the Collaborative Computing Project for NMR Crystallography, funded by EPSRC grant EP/T026642/1.
The current list of CCP-NC-supported publications can be found here.
The CCP-NC bursary has helped me to attend my first international NMR conference, EuroMar22 in Utrecht (Netherlands). As a 2nd year PhD student my work was presented as a poster on my PhD project, which involves accurately determining the crystal structure of compound by both solution- and solid- state NMR in conjugation with DFT-GIPAW. During the poster sessions, the work had attracted the attention of specialists either in solution-state or solid-state, which had allowed me to gain valuable networking skills and scientific knowledge from the conference. In addition, research from other scientists has inspired me with new applications for my work going forward and invaluable understanding in other areas of science. I would like to thank the CCP-NC for the funding, which facilitated my attendance at EuroMar22.
Mo
A CCP-NC NMR/ML Masterclass will be held in Oxford 29th June – 1st July 2026.
Topics to be covered include:
Dear Friends and Colleagues,
We would like to invite you to our upcoming CCP-NC Online Workshop on the subject of crystal structure prediction (CSP) in organic systems.
We will be hosting two fantastic speakers at this event: Dr Isaac Sugden and Dr Jonas Nyman, both from the CCDC (Cambridge Cry...
Read moreWe have been completely re-building our NMR visualisation tool, MagresView, from the ground up. Version 2.0 is built on top of our own custom visualisation package, CrystVis-js, that allows us to have full control over the way crystal structures and NMR-related quantities are represented and display...
Read morePatrick Szell, a postdoc from the University of Warwick, working with AstraZeneca as part of a Knowledge Transfer Partnership, has developed a set of scripts for streamlining and standardising NMR crystallography calculations within Materials Studio and TopSpin.
These scripts, based on the .magre...
CCP-NC members and their groups can now apply for access to Young, a new supercomputer. More details here
Read moreVisualization and processing of computed solid-state NMR parameters: MagresView and MagresPython
available here
Read more