CCP5++: Integrating Computer Simulation of Condensed Phases with experiments and data science.
Lead Research Organisation:
University of Manchester
Department Name: Chem Eng and Analytical Science
Abstract
Molecular modelling has established itself as a powerful predictive tool for a large range of materials and phenomena whose intrinsic multiscale nature requires modelling tools able to capture their chemical, morphological and structural complexity. In the UK, the molecular modelling community, supported by the software, training and networking activities coordinated by the CCP5, has become, over the past 40 years, international-leading in this field. Building upon these successes, the new CCP5++ network will revolutionise the field of materials molecular modelling creating a new integrated community of modellers, experimentalists and data scientists that together will identify the new frontiers of the field and will transform the way these disciplines work together.
To achieve its mission, the CCP5++ will coordinate and support an ambitious plan of meetings, sandpits, coding workshops, secondments and visitor schemes to cater for the large community of modellers, experimentalists and data scientists working on advanced materials. This support has proved to be vital to enable the UK condensed matter community to attain and maintain an international position at the forefront of such an intensely competitive field and will enable the UK researchers to identify and tackle major world challenges in-silico materials discovery.
From the start the network memberships include key representatives of the experimental and data science communities, international software and modelling institutes, industrial collaborators and national HPC consortia and CCPs, that working together will shape the future of materials molecular modelling.
To achieve its mission, the CCP5++ will coordinate and support an ambitious plan of meetings, sandpits, coding workshops, secondments and visitor schemes to cater for the large community of modellers, experimentalists and data scientists working on advanced materials. This support has proved to be vital to enable the UK condensed matter community to attain and maintain an international position at the forefront of such an intensely competitive field and will enable the UK researchers to identify and tackle major world challenges in-silico materials discovery.
From the start the network memberships include key representatives of the experimental and data science communities, international software and modelling institutes, industrial collaborators and national HPC consortia and CCPs, that working together will shape the future of materials molecular modelling.
Organisations
- University of Manchester (Lead Research Organisation)
- Centre Européen de Calcul Atomique et Moléculaire (Collaboration)
- IBM Research (Project Partner)
- University College London (Project Partner)
- Henry Royce Institute (Project Partner)
- CCP NC (Project Partner)
- Molecular Sciences Software Institute (Project Partner)
- Atomic Weapons Establishment (Project Partner)
- CCP Quantum Computing (Project Partner)
- Council for Scientific and Industrial Research (Project Partner)
- Computational Science Centre for Researc (Project Partner)
- CCP-Biosim (Project Partner)
- Collaborative Computational Project ccp9 (Project Partner)
- Science and Technology Facilities Council (Project Partner)
- Materials Chemistry Consortium (Project Partner)
- Johnson Matthey (United Kingdom) (Project Partner)
- Royal Society of Chemistry (Project Partner)
- Nvidia (United States) (Project Partner)
| Description | Membership of the CoSeC steering committee |
| Geographic Reach | National |
| Policy Influence Type | Participation in a guidance/advisory committee |
| Description | PSDI consulation |
| Geographic Reach | National |
| Policy Influence Type | Contribution to a national consultation/review |
| Impact | PSDI delivers next generation digital infrastructure for research data sharing, archival and processing. |
| URL | http://psdi.ac.uk |
| Description | chair of the ARCHER2 user group |
| Geographic Reach | National |
| Policy Influence Type | Participation in a guidance/advisory committee |
| Description | CCP5 Summer school additional funding 10000 pounds for 2022 |
| Amount | SFr. 12,000 (CHF) |
| Organisation | European Centre of Atomic and Molecular Computation (CECAM) |
| Sector | Charity/Non Profit |
| Country | Switzerland |
| Start | 07/2022 |
| End | 07/2022 |
| Description | Particles at exascale ESPRC |
| Amount | £3,041,191 (GBP) |
| Funding ID | EP/W026775/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 12/2021 |
| End | 12/2024 |
| Description | CECAM/CCP5 sandpits |
| Organisation | Centre Européen de Calcul Atomique et Moléculaire |
| Country | Switzerland |
| Sector | Charity/Non Profit |
| PI Contribution | CECAM CCP5 Sandpits intend to establish collaborations between UK based researchers and EU CECAM ones. ccp5 contributes GBP 12K |
| Collaborator Contribution | CECAM CCP5 Sandpits intend to establish collaborations between UK based researchers and EU CECAM ones. ccp5 contributes CHF equivalent of GBP12K |
| Impact | First Award was made the team involves researchers from London and Rome Italy |
| Start Year | 2022 |
| Description | Annual General Meeting of CCP5 2022 University of Huddersfield. |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The CCP5 Annual General Meeting to celebrate the 40th anniversary of CCP5 will be held at the University of Huddersfield (West Yorkshire), lunchtime to lunchtime Monday 5 Sept to Wednesday 7 Sept 2022, sponsored by CCP5, the RSC Statistical Mechanics & Thermodynamics Group and the University of Huddersfield. The conference aims to showcase talks from the modelling community with new members and PhD students particularly encouraged to submit talks and posters. We have excellent invited speakers. There will be contributed talks (12 min + 3 min questions) and poster sessions. Each delegate can submit abstracts for both talks and posters. Abstract submission closes on July 1 and registration on August 1. The fee for the AGM is £100, which includes all meals (lunches and dinners) and refreshments. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://agm42.ccp5.ac.uk/ |
| Description | CCP5 Industrial placement scheme |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | Eligibility criteria: The applicant must be a PhD students enrolled in a PhD programme in a UK University and an existing member of the CCP5. Priority will be given to PhD students NOT affiliated to CDTs. The industrial secondment can take place outside the UK. Both applicant and supervisors (academic and industrial) need to be members of CCP5 at the time of application. Eligible cost: Applicants can request up to £3,000 to cover living and travel costs. (Please note that VISA costs cannot be covered). Assessment criteria: quality of the project (including feasibility and arrangement of the supervision), fit of the project to the CCP5 remit, quality of the applicant and of the industrial supervisor Successful candidates will be invited to present the outcome of the project at CCP5 Annual General Meeting. The funds must be spent within 12 months of being received. If the visit is cancelled or curtailed, the funding must be returned to CCP5. 1 award was made |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.ccp5.ac.uk/industrial_placements |
| Description | CCP5 Industry engagement meeting Simulations for industry |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Industry/Business |
| Results and Impact | A two day meeting to showcase simulation possibilities for industry, done in collaboration with Royce Institute. November 2022 |
| Year(s) Of Engagement Activity | 2022 |
| Description | CCP5 Software Seminar Series: Quantum Mechanics and Interatomic Potentials, QUIP code |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | speaker James Kermode, Warwick University QUIP is a collection of software tools to carry out molecular dynamics simulations in non-standard ways, for example using the Gaussian Approximation Potential (GAP) framework for data-driven potentials, or hybrid combinations in the style of QM/MM with a particular focus on materials systems such as metals and semiconductors. Long-term support of the package is ensured by James Kermode (Warwick), Gabor Csanyi (Cambridge) and Noam Bernstein (Naval Research Lab). In this talk I will give an overview of QUIP's underlying philosophy, its capabilities and its place in the atomistic materials modelling ecosystem in relation to other packages such as the Atomic Simulation Environment (ASE) and the LAMMPS MD code. For the zoom link please register at: https://www.ccp5.ac.uk/semregsoft once registration is done you will receive the zoom link. recording https://youtu.be/qA1QCkzfgD0 |
| Year(s) Of Engagement Activity | 2021 |
| Description | CCP5 Software Seminar Series: Sampling, detecting, and analysing collective arrangements in atomistic simulations |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | speaker: Matteo Salvalaglio Thomas Young Centre and Department of Chemical Engineering, University College London Abstract: The synthesis of crystalline materials by precipitation from solution is a phenomenon at the heart of many technological and natural processes, ranging from biomineralisation to the production of active pharmaceutical ingredients. The properties of macroscopic crystals are inherently determined by their structure and morphology, two products of the atomistic-scale arrangement of building blocks emerging and propagating during crystal nucleation and growth. Molecular dynamics simulations offer a direct insight into the fundamental processes underpinning the assembly of building blocks (atoms or molecules) and into the stability of the structures emerging from such assembly. However, to exploit the potential of atomistic simulations, it is critical to overcome the timescale limitations associated with rare events, perform simulations in conditions resembling macroscopic systems (i.e. constant driving force), and systematically identify the structure of assemblies emerging from simulation. In this seminar, I will discuss methods to sample, detect, and analyse the collective arrangement of crystal building blocks based on the definition of collective variables and on the application of clustering algorithms. To this aim, I will illustrate two applications, both featuring prominent use of PLUMED [Tribello et al. Computer Physics Communications 185 (2), 604-613, 2014], including i. the characterisation of dense liquid-like clusters at graphite-NaCl(aq) interfaces [Finney et al. arXiv 2021, https://arxiv.org/abs/2104.11773], and ii. the systematic application of enhanced sampling and clustering algorithms to improve the prediction of polymorphism in molecular crystals [Francia et al. Crystal Growth and Design, 2020 |
| Year(s) Of Engagement Activity | 2021 |
| Description | CCP5 Summer School 2021 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | 11 days of basic and advanced molecular simulations training for 130 students and 12 lecturers Organised by CCP5 and sponsored by CECAM, the School is intended for newcomers to the science of molecular simulation and will provide a comprehensive introduction to the theoretical background as well as practical sessions on computational methods and research seminars to illustrate the versatility of simulation in modern research. There will also be opportunities for participants to present their own research. The Summer School starts with a two-day programming course, where students can opt to take either Python or modern Fortran. After this preparation, the first five days of the main School will cover the basics of molecular simulation, and the remaining three days will be devoted to more advanced courses with options in mesoscale, ab initio, and biomolecular simulation. Course notes will be provided in electronic format. In addition to the lectures, there will be extensive practical sessions in which students will undertake computational exercises to reinforce and further explore the material. The school will take place between 11th and 22nd of July 2021 in online. |
| Year(s) Of Engagement Activity | 2021 |
| Description | CCP5 Summer School 2021 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Introduction to Modern Fortran, 2 days event 6 lectures and 6 practicals 40 students attended. |
| Year(s) Of Engagement Activity | 2021 |
| URL | http://summer2021.ccp5.ac.uk |
| Description | CCP5 Summer School 2021 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Practical Sessions 10, 15h of formal training in basic molecular simulations for 130 students. |
| Year(s) Of Engagement Activity | 2021 |
| URL | http://summer2021.ccp5.ac.uk |
| Description | CCP5 Summer School 2022 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Organised by CCP5 and sponsored by CECAM, the School is intended for newcomers to the science of molecular simulation and will provide a comprehensive introduction to the theoretical background as well as practical sessions on computational methods and research seminars to illustrate the versatility of simulation in modern research. There will also be opportunities for participants to present their own research. The Summer School starts with a two-day programming course, where students can opt to take either Python or modern Fortran. After this preparation, the first five days of the main School will cover the basics of molecular simulation, and the remaining three days will be devoted to more advanced courses with options in mesoscale, ab initio, and biomolecular simulation. Course notes will be provided in electronic format. In addition to the lectures, there will be extensive practical sessions in which students will undertake computational exercises to reinforce and further explore the material. The school will take place between 17th and 28th of July 2022 at Durham University. https://summer2022.ccp5.ac.uk/ |
| Year(s) Of Engagement Activity | 2022 |
| URL | http://summer2022.ccp5.ac.uk |
| Description | CCP5 Undergraduate bursaries scheme |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Undergraduate students |
| Results and Impact | CCP5 (Computational Collaboration Project 5 - simulation of condensed matter) wishes to strengthen links between the CCP5 community by supporting several student bursaries for collaborative summer projects. The scheme provides funds for a student, with UK academic supervisor support, to either: 1. Work with industry; or 2. Work with a European academic group; or 3. Develop and produce teaching material for use within the undergraduate teaching environment (e.g., a molecular modelling course), which must use CCP5 software (e.g., DL_POLY, DL_MONTE, DL_MESO, etc.); or 4. Develop and produce outreach material using computer simulation with CCP5 software; or 5. Showcase modern simulation techniques in the context of condensed matter modelling, e.g. AI, rare events, etc. For options 3 and 4, Daresbury Laboratory staff will act as sponsors of the project and any project involving DL staff should be discussed with them prior to submission. Eligibility Criteria: The bursary holder must be a student in the final year of their undergraduate studies, ideally preparing to start a PhD programme; both PI and student must be members of the CCP5 at the time of the application and be based at a UK/NI University. Only one application per academic supervisor is allowed. Academic supervisor should not have been awarded a bursary in the same scheme the previous year. These projects can last for up to three months. We envisage that applications will request £200-£250 per week to cover travel and/or sustenance. The maximum sum available per bursary is £3000. Assessment criteria: All eligible applications will undergo peer review by the CCP5++ Executive Committee who will assess applications on the following criteria: Merit of the student: academic performance, aptitude and interest in molecular modelling, career ambitions and how much this project is likely to benefit them. Quality and suitability of the project. Potential value to the CCP5 community and/or the industrial company. Provision of adequate resources and justification of the requested budget. If successful, recipients will be required to write a short report(1-2 pages) for CCP5 upon completion of the project. Moreover, for software projects, the course material generated as part of the bursary must be shared with CCP5 so that it can be made available to the whole community via our web pages. If the visit is cancelled or curtailed, the funding must be returned to CCP5. 5 applicants were successful this year |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://www.ccp5.ac.uk/summer-bursaries/ |
| Description | Introduction to Machine Learning Interatomic Potentials |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | A 2 days and a half advanced training for Machine learnt interatomic potentials, lead by Prof Gábor Csányi where Alin Elena participarted in delivering practical sessions. |
| Year(s) Of Engagement Activity | 2022 |
| URL | http://summer2022.ccp5.ac.uk |
| Description | Introduction to Modern Fortran |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | A two day series of lectures delivered at CCP5 Summer School 2022 by Alin Elena |
| Year(s) Of Engagement Activity | 2022 |
| URL | http://summer2022.ccp5.ac.uk |
| Description | Machine Learning for Materials meeting |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | A scoping workshop for Materials and machine learning was organised. Outcome of the meeting is to formalise more training in the area, via a specific summer school, online material and creation of a specific interest group. |
| Year(s) Of Engagement Activity | 2022 |
| Description | Practicals introduction to molecular simulations |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | a 5 afternoon series of practicals delivered at CCP5 Summer school and coordinated by Alin Elena, with the support of the lecturers |
| Year(s) Of Engagement Activity | 2022 |
| URL | http://summer2022.ccp5.ac.uk |
| Description | The Materials and Molecular Modelling Hub++ Conference 2021 14th and 15th September 2021 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | 250 scientists from all over the world took part into this workshop. CCP5 was sponsor and our community gave a good number of invited speakers and contributed talks. Also current chair and secretary of part of the organising committee. |
| Year(s) Of Engagement Activity | 2021 |
| URL | http://mmmhub.ac.uk/mmm-hub-conference-2021/ |