An integrated 'workbench' environment for Quantum Crystallography
Lead Research Organisation:
Durham University
Department Name: Mathematical Sciences
Abstract
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| Description | Quantum Crystallography CIF dictionary working group |
| Geographic Reach | Multiple continents/international |
| Policy Influence Type | Participation in a guidance/advisory committee |
| Impact | Being able to report the results of new crystallographic techniques is essential to maintain the integrity of the field. |
| Description | Deep Learning-Accelerated Crystallography Pipeline |
| Organisation | University of Copenhagen |
| Country | Denmark |
| Sector | Academic/University |
| PI Contribution | Prof. Anders Madsen is a Visiting Professor at Durham University. He elected to spend a year there collaborating with the QCrBox project, bringing a Deep Learning (AI) aspect to the project while using the QCrBox's software integration capability and data management capabilities. Prof Madsen is at the forefront of using Deep Learning approaches in Crystallography and has significant ties to pharmacology and the pharmaceutical industries. Prof Madsen: https://researchprofiles.ku.dk/en/persons/anders-%C3%B8stergaard-madsen |
| Collaborator Contribution | This is an ongoing collaboration. Anders and his team in Copenhagen are currently working on the tight integration of their existing AI-related code with aspects of the QCrBox. |
| Impact | The first tangible outcomes are about to emerge as a tight integration of Prof Madsen's AI structure solution method (PhAI) with the QCrBox environment. We expect this to be available within a few months. |
| Start Year | 2024 |
| Title | QCrBox |
| Description | The QCrBox (Quantum Crystallography Box) is the core product to be developed during this award. The current version (March 2024) is an alpha developer release version. It is functional, and several sample applications are included. The documentation is up to a standard that knowledgeable developers and contributors can work with the software. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Open Source License? | Yes |
| Impact | This product will keep all participating crystallographic software (contributions are open to all) under one umbrella. The QCrBox manages the data flow of the crystallographic data between the various participating software; installation can be local, in a local cloud or public clouds; access is via any standard browser. This will be the future of crystallography. |
| URL | https://github.com/QCrBox/QCrBox |
| Title | QCrBox |
| Description | The software is still under development. This is the declared outcome and purpose of the QCrBox Project. Please refer to the website at https://qcrbox.github.io/QCrBox/ |
| Type Of Technology | Software |
| Year Produced | 2025 |
| Open Source License? | Yes |
| Impact | The software is still under development. Please refer to https://qcrbox.github.io/QCrBox/ |
| URL | https://qcrbox.github.io/QCrBox/ |
| Description | Crystallography in Thailand |
| 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 | We visited various sites in Thailand (VISTEC, Thammasat, Chulalongkorn) and took part in (and ran a workshop) in a Chemistry Conference (STT50, Chiang Mai). The need of an integrated environment that provides access to standard crystallographic software as well as cutting-edge developments is clear. Participants engaged well with our projects and are looking forward to its final release. |
| Year(s) Of Engagement Activity | 2024 |
| Description | ECM Crystallography School Nancy |
| 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 | We took part in the European Crystallography School, which was held in Nancy, France. We contributed lectures and a half-day workshop in which the QCrBox and its aim was presented. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://ecs-9.event.univ-lorraine.fr/ |
| Description | IUCr Melbourne Workshop |
| 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 | We organised a QCrBox workshop at the General Assembly of the International Union of Crystallographers in Melbourne, Australia. We introduced the QuantumBox project to the main stakeholders in Quantum Crystallography and engaged with interested practising crystallographers. We engaged with the most important players and software authors during this workshop. In-depth discussions were held regarding the scope and direction the project is taking. This provided essential feedback for the future direction of the project (which was in it's first year a the point of the workshop) |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://iucr2023.org/workshops/ |
| Description | Participation in the Rigaku European User Meeting, New Isenburg, Germany |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | We presented and discussed the QCrBox concept in this European User Meeting of one of the major diffractometer manufacturers. The QCrBox project addresses many problems that are highly relevant to instrument providers and we are forging links for going forward with this. |
| Year(s) Of Engagement Activity | 2024 |
| Description | Stall at ECM Conference, Padua |
| 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 | We attended the European Crystallography Meeting in Padua, where we presented invited contributions and had an 'Industry Stall' where we presented the QCrBox project to the attendants of this important international Conference. |
| Year(s) Of Engagement Activity | 2024 |
| Description | Talk at the BCA Spring Meeting Sheffield |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Niklas Ruth gave the first public talk at the British Crystallography Association Spring Meeting in 2023. The audience consisted of potential contributors to the box as well as future users. The concept was highly praised by the audience, and many discussions ensued. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Talk at the IUCr Conference in Melbourne |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | A talk in a Quantum Crystallography session during the General Assembly of the International Union of Crystallographers in Melbourne, Australia. The Quantum Box project was introduced to an audience of practising crystallographers. A lively discussion followed the talk, and many offline discussions followed during the rest of the conference. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Workshop at 'Computer Fayre' during the IUCr Conference in Melbourne |
| 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 | A hands-on workshop where the QuantumBox project was introduced practically. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Workshop at the Sagamore Charge Density Meeting, New Delhi, India |
| 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 | Following the Sagamore International Charge Density Meeting (where we contributed two invited talks), we held a QCrBox workshop, where the concept of the project was communicated to this core target audience and a demo of the working system was provided. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.snu.edu.in/conferences/Sagamore2024/ |