CCP5++: Integrating Computer Simulation of Condensed Phases with experiments and data science.
Lead Research Organisation:
The 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
- The University of Manchester (Lead Research Organisation)
- Centre Européen de Calcul Atomique et Moléculaire (Collaboration)
- CSIR - South Africa (Project Partner)
- IBM Research (Project Partner)
- STFC - LABORATORIES (Project Partner)
- Henry Royce Institute (Project Partner)
- CCP NC (Project Partner)
- AWE plc (Project Partner)
- CCP Quantum Computing (Project Partner)
- Computational Science Centre for Researc (Project Partner)
- CCP-Biosim (Project Partner)
- Collaborative Computational Project ccp9 (Project Partner)
- Molecular Sciences Software Institute (Project Partner)
- Johnson Matthey (Project Partner)
- UNIVERSITY COLLEGE LONDON (Project Partner)
- Materials Chemistry Consortium (Project Partner)
- Royal Society of Chemistry (Project Partner)
- nVIDIA (Project Partner)
Publications
Cockrell C
(2023)
Fast dynamics and high effective dimensionality of liquid fluidity.
in Scientific reports
Crossley-Lewis J
(2023)
Interactive molecular dynamics in virtual reality for modelling materials and catalysts.
in Journal of molecular graphics & modelling
Morton KSC
(2023)
Experimental and Modeling Studies of Local and Nanoscale para-Cresol Behavior: A Comparison of Classical Force Fields.
in The journal of physical chemistry. A
| 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 | 06/2022 |
| 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 |
| Title | onetep |
| Description | onetep is linear scaling density functional theory code. under a commercial license free to use for academics |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Impact | modernise the building system, moving to CMake a cross os building system. adding testing infrastructure and automatic documentation generation. |
| URL | https://onetep.org/ |
| 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 Annual General Meeting |
| 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 | The CCP5 Annual General Meeting The CCP5 Annual General Meeting will be held at the University of Warwick, starting after lunch on Monday 11th Sept and finishing with lunch on Wednesday 13th Sept 2023, sponsored by CCP5 and the RSC Statistical Mechanics & Thermodynamics Group. 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 (17 min + 3 min questions) and a poster session. We strongly encourage everyone to submit a poster even if you apply for a talk. Abstract submission closes on May 31 and registration on July 15. The fee for the AGM is £250, which includes all meals (lunches and dinners), refreshments and 2 nights of accommodation (11th and 12th). A special fee of £120 will be available for University of Warwick Staff/Students Only (no accommodation) |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://agm43.ccp5.ac.uk/ |
| Description | CCP5 Bursary Scheme |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate 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 | 2023 |
| URL | http://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 | 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 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 | 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 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 Summer School 2023 University of Durham |
| 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, machine learning for interatomic potentials 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 16th and 27th of July 2023 at Durham University. A fee of £650 to cover part of the expenses will be charged to successful applicants. The school has 70 places available. The fee partially covers accommodation, breakfast, lunch and dinner for the duration of the school. It also covers school gala dinner and poster session refreshments. The rest is covered by our sponsors. Successful candidates will need to cover their transport costs. Please note The school can be recognised towards your doctoral training in UK, also upon request we can provide a letter for ECTS credits for your school. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://summer2023.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 | CoSeC Conference 2023 |
| 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 | Explore CoSeC, the communities it supports, the people who, together comprise 'CoSeC' and the wide range of technical, computational expertise and support they provide |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.scd.stfc.ac.uk/Pages/CoSeC-Conference-2023.aspx |
| Description | Daresbury Open Week |
| Form Of Engagement Activity | Participation in an open day or visit at my research institution |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Public/other audiences |
| Results and Impact | Sci-Tech Daresbury Open Week happens once every 4 years and is a unique opportunity for schools to visit the innovative and inspiring Daresbury Laboratory in the North West of England! Daresbury Laboratory is 1 of 3 research council run national laboratories where children will come face to face with our staff including real scientists, engineers and technicians working in cutting edge facilities while experiencing world leading science and technology. The last event provided unparalleled access for 1000 students who were wowed by 'behind the scenes' tours, talks and workshops, and mesmerised by the diversity of activities in the hands on science fair. This year 1,450 pupil places have been made available with inspiring themed activities for children in key stage 2, key stage 3, key stage 4 and key stage 5. To find out more about Sci-Tech Daresbury Open Week 2023 and how you can register your school's interest, please take a look at the Daresbury Open Week school registration information. Registration closes 22 March 2023, with school places allocated by 29 March 2023. Open day As well as the school days, we are throwing the doors of Daresbury Laboratory open to the public on Saturday 15 July. With over 100 activities, tours, exhibits and talks, there is something for all ages. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.ukri.org/what-we-do/public-engagement/public-engagement-stfc/visit-our-research-faciliti... |
| Description | Electronic Structure Software Development: Advancing the Modular Paradigm |
| 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 | Shared computational libraries that provide key functionality are now firmly established parts of the electronic structure software ecosystem (examples [1-8] include libxc, ELPA, Wannier90, spglib, the ELSI infrastructure with several solvers, NTPoly, DFTB+, which can be used as a library, other libraries found in the CECAM Electronic Structure Library, and many others). As electronic structure methods and codes diversify and mature, the development of libraries strengthens collaborations and avoids reimplementing (sometimes reinventing) the same methods in the context of a different, monolithic code. Over the years, a modular paradigm has emerged in which central pieces can be shared and reused between different projects. Many efforts carried out so far have focused on making this paradigm successful and sustainable, by building robust software components with stable interfaces, offering the best possible performance on a broad range of hardware architectures, and sharing development practices between developers with sometimes very different backgrounds. Among the most important ongoing challenges are (1) training and educating new developers to take advantage of existing developments where that is appropriate and (2) continuously evolving library software to be useful, current, and usable by end users in often complex environments like HPC systems. The scientific reach of electronic structure theory continues to expand rapidly, including by generalisation of high-throughput calculations, creation of complex workflows, and rapid growth of data-driven methods and machine learning. All these developments now attract participants beyond academia. On the computational side, the involvement of industrial partners - e.g. NVidia, Intel, NEC, AMD - is growing steadily, bringing feedback and insights from engineers. Globally, several key collaborative efforts develop shared software, including the MaX and NOMAD Centers of Excellence (CoE), the UK ExCALIBUR exascale project (https://excalibur.ac.uk/), the Swiss THEOS and MARVEL projects, the U.S. based Molecular Sciences Software Institute, DoE's Exascale initiative, or DoE funded centers such as MiCCOM (http://miccom-center.org/). Connections with other communities, like quantum chemistry, are getting stronger because of shared needs, as illustrated by the TREX CoE (https://trex-coe.eu/). The Swiss Scientific Computing Center (CSCS), the U.K.'s Daresbury Laboratory, and many other individual institutions likewise act as lighthouses for shared developments within the broad electronic structure software ecosystem. The CECAM Electronic Structure Library (ESL) initiative (https://esl.cecam.org) is a key venue that connects developers from electronic structure codes across the community (contributors represent, e.g., Siesta, BigDFT, DFTB+, Quantum Espresso, Octopus, FHI-aims, and several others). It provides a space for coordination between developers, new library developments and enhancements of existing libraries, as well as interaction with the broader ecosystem of library developments for electronic structure theory. Especially through its workshops, the ESL also acts as a venue that brings together developers across the many broader centers and collaborative efforts (see above) providing a common ground to exchange information and coordinate developments. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.cecam.org/workshop-details/electronic-structure-software-development-advancing-the-modul... |
| 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 autumn school for materials and atomistic modelling |
| 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 | This machine learning for materials training course is being run by the Physical Sciences Data Infrastructure (PSDI) initiative in collaboration with PSDS, AI4SD, STFC-SCD and CCP5.This training is targeted towards PhD students, in particular those in the Materials and Molecular Simulations field. The aim of this training is to introduce attendees to the latest methods of machine learning applied to atomistic simulation of materials. This training will encompass a number of talks and practical sessions, focusing on the basics of machine learning, machine learning interatomic potentials and graph neural networks. There will also be the opportunity for attendees to present a poster on their work. Learning outcomes Awareness of the state-of-the-art methods for machine learning for atomic and molecular simulations Hands on experience of using machine learning for atomic and molecular simulations |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.psdi.ac.uk/event/machine-learning-autumn-school-2023/ |
| 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 | Onetep Master class 2023 |
| 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 | ONETEP is a leading linear-scaling DFT code for parallel computers for performing calculations with thousands of atoms with large basis set (plane waves) accuracy. Amongst its capabilities are total energies, geometry relaxations, molecular dynamics, excited states, solvent and electrolyte models and constant voltage simulations, metallic systems, band structure unfolding, a range of xc functionals including hybrid and non-local functionals, simulation cell relaxation, open, periodic and mixed boundary conditions etc. The applications of the code include battery materials and degradation processes, protein-ligand binding for drug design, 2D material heterostructures for low power electronics, supported nanoparticle catalysts for fuel cells, etc. More information about its capabilities and examples of applications can be found at https://onetep.org/ The ONETEP Developers Group are organising a 3-day Masterclass 22-24 August 2023 at STFC Harwell. The aim of the Masterclass is to train participants to apply the code on their own specific problems of interest. For this reason each participant is allocated 1 or 2 tutors who will help them set up and run calculations on their particular systems. Introductory lectures and lectures on some of the functionalities of the code will also be delivered. ONETEP is free for academics and participants should obtain the code at least one month in advance of attending the Masterclass and have it compiled and tested on the HPC cluster they will use during the workshop - instructions will be provided and if needed further help for this can be provided by the tutors and via the ONETEP mailing list. To enquire or apply for participation to the Masterclass please fill in this form: ONETEP Masterclass 2023 - Google Forms Those who are applying to participate should also provide a short description of the application they want to do with the code so that suitable tutors can be allocated. Participation in the Masterclass is free and accommodation and meals will be provided. We will also cover economy class travel expenses for UK-based participants. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://onetep.org/news/onetep-masterclass-22-24-august-2023/ |
| Description | Open Science with the Atomic Simulation Environment |
| 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 | Atomistic simulations are widespread in modern chemistry and materials. They can give new insight into experimental data, predict new materials, and screen for desirable properties. These methods encompass a range of modeling approaches from emerging machine-learning potentials to reference-quality post-Hartree-Fock calculations. They are implemented across an intimidating assortment of software packages making trade-offs in user-friendliness, interoperability, and ease of automation. It can be difficult to trace the origin of a calculation or ensure that the results used in a study are consistent, and it can be costly to move from one research group to another with an incompatible in-house toolchain. Without shared collaborative tools, high-level algorithms may be implemented in a particular package, leaving the rest of the community to create in-house variants for their own work. The Atomic Simulation Environment (ASE) is a community-driven Python package that solves the "n^2 problem" of code interfaces by providing some standard data structures and interfaces to ~100 file formats, acting as useful "glue" for work with multiple packages.[1] ASE integrates with more than 30 atomistic codes, covering methods from classical MD, machine learning interatomic potential to ab-initio codes. In addition, it can manipulate structures and run calculations, providing a range of generic dynamics and geometry-optimisation routines with a toolkit for the development of such methods. New schemes such as preconditioned optimisers are written once and immediately available to users of established atomistic codes. ASE is used for input preparation such as generation of slabs and nanoparticles, and output analysis such as thermochemistry, phase-diagram generation and energy level plots. Developers of new calculation packages have been able to focus on novel aspects (e.g. implementation of machine-learning potentials) and make use of existing tools for structure manipulation and dynamics. Workflow management systems can be built on this framework, creating "recipes" with ASE code.[2] In this workshop, chemistry and physics research will be presented that applies and develops atomistic methods with an emphasis on automation, interoperability and reproducibility. We hope to highlight and teach good practices around presentable, sharable, automatable calculations and analysis, using available and emerging Python-based tools. Software can be used to create very complex analysis pipelines, but if handled properly can also provide exact documentation of those methods. The event will consist of a science program with invited and contributed presentations and posters, followed by parallel tutorial and "code sprint" sessions. The tutorials are intended for students and early-career researchers to develop confidence performing reproducible calculations using the Atomic Simulation Environment and related packages. The tutorial programme will include basic ASE tutorials by the workshop organisers, external package tutorials by workshop attendees and a session on Open Science practices. A basic familiarity with Python programming is required; some experience with atomistic simulations is also assumed. The code sprint is intended for more experienced ASE users and developers to get hands-on experience navigating, modifying and extending the codebase. New contributors will be able to develop ideas in-person and create their first merge requests, while established developers will have an opportunity to advance new features and experiment with ways of improving the maintainability and re-usability of the codebase. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.cecam.org/workshop-details/open-science-with-the-atomic-simulation-environment-1245 |
| 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 | Scientific Applications of Quantum Computing: Materials, Chemistry and Biology |
| 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 | This meeting brings together representatives of the industrial and academic communities active in the world of quantum computing and computational scientists in materials science and related areas of physics, chemistry, engineering and life science to discuss new opportunities and explore what quantum computing can offer us now and in the near future. |
| Year(s) Of Engagement Activity | 2023 |
| 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/ |