A CASTEP NMR Masterclass was held in Oxford 8th-10th July 2024.

Topics covered included:

• GIPAW theory of NMR parameters in solids (shielding, EFG, J)
• Relativistic effects on NMR parameters (heavy atoms)
• Running efficiently on parallel machines
• Visualisation and post processing tools (e.g. MagresView and Soprano)

Participants were also given the opportunity to suggest additional topics of interest.

There was extended practical sessions in which participants were encouraged to work on their own projects with feedback from the course tutors. Participants were also given the opportunity to present a short research talk.

Eligibility: Participants to have a reasonable level of experience with NMR calculations with CASTEP, and to be using it as part of their current research. For example a participant may have already attended a CASTEP workshop, or have published work using CASTEP. Due to our funding source we will prioritise UK based participants.

Cost: Fees and accommodation (three night Sun/Mon/Tue - ensuite) were covered by CCP-NC. UK participants were eligible to apply to the CCP-NC Travel fund for travel costs https://www.ccpnc.ac.uk/opportunities/travel-fund . Meals were not included in the masterclass - but Oxford is well equipped with a wide range of places to eat.

Timings: 9:30am on Monday 8th July to noon on Wednesday 10th July.

Tutors: Prof. Jonathan Yates, Dr Kane Shenton

The CASTEP Developers Group held a hands-on training workshop in Oxford from 16th - 20th September 2024.

This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. Due to our funding this workshop is particularly targeted to graduate students and postdocs working in the field of NMR Crystallography (i.e. solid-state NMR), as well as those working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.

The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop consisted of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster.

Topics covered included:

• DFT in the solid state, k-points, Brillouin zones
• Simulations using plane-wave DFT
• Ground-state Structures and Phase stability
• Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
• Solid-state NMR properties (theory, applications to real materials, visualisation of NMR tensors, and links to spin-simulation codes)

The course was taught by members of the CASTEP developers group.

Participation Fee: £100. The fee included course materials, refreshments, a conference dinner, and 5 nights' en-suite bed and breakfast at St Edmund Hall.

The CASTEP Developers Group held a hands-on training workshop in York from 18th - 22nd September 2023.

This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. This workshop is particularly targeted to graduate students and postdocs working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.

The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop consisted of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster. Topics covered included:

• DFT in the solid state, k-points, Brillouin zones
• Simulations using plane-wave DFT
• Ground-state Structures and Phase stability
• Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
• Solid-state NMR properties
• Molecular dynamics and thermodynamic properties
• Electron energy loss spectroscopy

The confirmed speakers were:

• Dr Phil Hasnip (University of York)
• Prof Matt Probert (University of York)
• Dr Peter Byrne (University of York)
• Dr Rob Lawrence (University of York)

Participation Fee: £50. This applies to everyone working for, or studying in, Universities or government institutions both in the UK and Internationally. The fee includes course materials, refreshments, and a conference dinner, but does not include accommodation. The fee for participants from Industry is £350.

For any enquiries please email the workshop organisers.

The CASTEP Developers Group held the hands-on training workshop in Oxford between 19th - 23rd September 2022.

This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. This workshop is particularly targeted to graduate students and postdocs working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.

The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop consisted of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster.

Topics covered included:

• DFT in the solid state, k-points, Brillouin zones
• Simulations using plane-wave DFT
• Ground-state Structures and Phase stability
• Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
• Solid-state NMR properties (theory, applications to real materials (disorder dynamics) visualisation of NMR tensors, and links to spin-simulation codes)
• Ab initio Random Structure Searching (AIRSS)

Participation Fee: £100. Due to the generous funding from our sponsors CCP-NC and CCP9 we are able to charge a fixed academic participation fee of £100. This applies to everyone working for, or studying in, Universities or government institutions both in the UK and Internationally. The fee includes course materials, refreshments, and a conference dinner. For those living outside Oxford, 5 nights' bed and breakfast at St Edmund Hall is included in this fee (nights of Sunday 18th to Thursday 22nd September). The fee for participants from Industry is £350.

27th November 2023: Organic crystal structure prediction: the view from the CCDC

We hosted two fantastic speakers at this event: Dr Isaac Sugden and Dr Jonas Nyman, both from the CCDC (Cambridge Crystallographic Data Centre). They led an engaging discussion on CSP in organic systems, chaired by Professor Sally Price (UCL).

13.00 – 14.00 (UK time)
  Dr Isaac Sugden, CCDC
  Dr Jonas Nyman, CCDC
   We began with Dr Sugden presenting an overview of the 7th CCDC Blind Test, touching on the possibility of incorporating NMR data into CCDC's future endeavours. Following that, Dr Nyman presented a case study, focusing on his work with CSP and solid-state NMR techniques in the context of fluorophenol xenon clathrates.

11th May 2023: Paramagnetic NMR
15.00 – 16.00 (UK time)
  Dr Euan Bassey, UC Santa Barbara SLIDES
  Prof. Michael Buehl, University of St Andrews SLIDES
   We covered hyperfine interactions in NMR (and how to calculate hyperfine-induced shifts) as well as the modelling of NMR chemical shifts of paramagnetic metal-organic frameworks (MOFs), with examples from the literature. The format, as usual, was short introductory talks by the speakers, followed by a discussion.

7th Oct. 2022: Inorganic crystal structure prediction
13.00 – 14.00
  Dr Andrew Morris, University of Birmingham
  Prof Chris Pickard, University of Cambridge
  Prof Sharon Ashbrook, University of St Andrews
  Dr John Griffin, Lancaster University
  Each of our speakers talked for 10 minutes on various aspects of inorganic crystal structure prediction as it relates to NMR. These were followed by a 20 minute discussion. Topics covered included Ab initio Random Structure Searching (AIRSS), crystalline/amorphous materials, battery materials and metal-organic frameworks (MOFs).

28th June 2022: Dispersion corrections
13.00 – 14.00   Dispersion corrections and NMR crystallography
  Dr. Peter Byrne, University of York
  What is the state-of-the-art in dispersion correction? What is their impact on structures? How do I do it in e.g. CASTEP?

Inaugural Meeting: 6th April 2022
14:00–16:30 (UK time)

14.00 – 14.30   Introduction to the CCP-NC community
  Dr. Kane Shenton, STFC
  A brief overview of the CCP-NC: what we do (codes etc.), how we can help, where to get help (including our new online platform), and what's coming soon.

14.30 – 15.30   State of the field
  Prof. Jonathan Yates, University of Oxford
  An overview of the current state of the field, covering the latest developments in methods and best practices.

[Postponed] 15.30 – 16.30   Dispersion corrections and NMR crystallography
  Dr. Peter Byrne, University of York
  What is the state-of-the-art in dispersion correction? What is their impact on structures? How do I do it in e.g. CASTEP?

Key information for participants is here.

The CCP-NC hosted a workshop on the state of Machine Learning in NMR crystallography in Manchester. We discussed the central challenges that the NMR crystallography community seeks to address with the emerging techniques and tools from the machine-learning field. The challenges and opportunities identified were placed in the context of the current state of the art by our machine-learning experts.

Speakers

• Sharon E. Ashbrook (University of St. Andrews)
• Michael A. Hope (University of Warwick)
• Gábor Csányi and Lars Schaaf (University of Cambridge)
• Daniel Lee (University of Manchester)
• Paul Hodgkinson (Durham University)
• John Griffin (Lancaster University)
• Chris Pickard (University of Cambridge)
• Simone Köcher (Forschungszentrum Jülich GmbH)
• Volker Deringer (University of Oxford)
• Chris Heard (Charles University)
• Matthias Kellner (EPFL)

Topics discussed included:

• Computational bottlenecks in ab initio NMR calculations where ML tools can help
• Accessibility of ML tools for experimentally focussed researchers
• Current capabilities and research directions of ML tools in the NMR crystallography workflow

Contact

• Dr Albert Bartók-Partay
• Dr J. Kane Shenton

The Royal Society of Chemistry Faraday Discussion meeting on NMR Crystallography was held on 4th-6th September 2024 in Birmingham, UK. This international meeting was supported by CCPNC and brought together researchers in NMR, computation and beyond to discuss emerging methods in NMR crystallography, as well as challenges that remain to be addressed.

Faraday Discussion meetings have a unique format whereby most of the meeting sessions are dedicated to open discussion of the papers presented. Accepted manuscripts discussed at the meeting are available at https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=fd&themeid=77b97ae1-b213-4ccc-9146-9ac01aeb7d82

For more information, visit the website.

A webinar on 4th July 2024, presented by Sathya Sai Seetharaman from Science and Technology Facilities Council, about the development of a Magres Database for improving FAIR data in the NMR community.

The CCP-NC community consists of academic and industrial research groups from across the United Kingdom, supported by the Science and Technology Facilities Council. The webinar covered the technology stack of the prototype database version 1, efforts to improve its FAIR compliance, and the vision for version 2 with guidance from PSDI and their partners.

Recordings from past PSDI webinars are available on their YouTube channel.

Conference website: disorder23.ccp5.ac.uk

Theme and purpose

"Functional" materials often contain disorder, either static or dynamic. How can computational and experimental communities work together to understand and characterise disordered materials?

Target audience

Experiment-led and computation-led researchers interested in characterising and developing disordered materials, such as solid electrolytes and hosts containing disordered guests. The focus is on "bulk" materials, rather than surfaces / localised defects, with entropy as the primary source of disorder (temperature-driven dynamics, configurational entropy in glasses). The key experimental technique is solid-state NMR, but presentations involving complementary techniques, e.g. muon SR, PDF etc., are very welcome.

Questions addressed

• What materials can be effectively modelled?
• How can experiments help to validate models and vice versa?
• Where does machine learning (e.g. for force-fields, predicted experimental parameters) fit it?
• What are the options for going beyond 0 K in electronic structure calculation?
• Can we predict structures where entropy is significant?
• How would we develop iterative approaches to understanding complex materials?
• Can we learn from communities where modelling and experiment already work effectively together?

Location: Calman Learning Centre, Durham University, UK.

Organising Committee: Paul Hodgkinson (CCP-NC), Frédéric Blanc (CCP-NC), David Quigley (CCP5), Vasily Oganesyan (CCP5), Stewart Clark (CCP9)