Data Computational Scientist Warrington, North West England, England
Job description
Science and Technology Facilities Council
Salary: £39,748- £44,166 per annum (dependent on skills and experience). Specialist allowance of up to £4k per annum, depending on experience and access to STFC UK VISA support. Support (up to £8k) for UK VISA (healthcare) costs through the relevant skilled worker routes.
Hours: Full time
Contract Type: 2 year Fixed Term Contract
Location: Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington OR Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Campus, Oxfordshire
Closing Date for applications will be Monday 14th August 2023
The Scientific Computing Department (SCD), part of the UK National Laboratories at UKRI STFC, is based at the Daresbury Laboratory (Warrington) and the Rutherford Appleton Laboratory (Oxfordshire). We carry out research as well as develop and provide computing services that enable more and better research across the UK and beyond. Our expertise and capability span across the full range of the computing stack – from large-scale computing facilities, computing data services and infrastructure to numerical analysis, software engineering, AI, and computational science, with theory development included.
The Computational Chemistry Group (CCG) [1] is part of SCD and based at Daresbury. We are an international, family-friendly group with diverse backgrounds and versatile expertise. CCG blends cutting edge expertise in materials and molecular modelling methodologies – from electronic through atomistic to mesoscopic scale, including methods operating on multiple scales simultaneously – and software engineering skills into internationally-leading simulation products and research projects. Our software portfolio includes DL_POLY/MESO/MONTE/FIELD/ANALYSER, ChemShell, MeamFit, ShapeSpyer, etc. Our modelling expertise stretches from solid state through condensed soft matter and molecular chemistry to fluids and includes diverse areas such as catalysis, enzymatics, multiscale, coarse-graining, chem-informatics, etc. We work with UK academia via our Computational Science Centre for Research Communities (CoSeC) that includes collaborations with CCP5, HEC-MCC, UKCOMES and CCP-BioSim communities; and with more experiment driven communities such as CCP-SAS via our Ada Lovelace Centre (ALC) programme, providing direct participation of STFC Facilities (Diamond Light Source, ISIS, Central Laser Facility). CCG also develops materials informatics expertise and know-how with common themes of data management, knowledge representation, semantics and interoperability, applied to broad areas ranging from physical sciences to manufacturing. These themes are the focus of a line of European projects we are partners of – VIMMP, DOME 4.0 and OntoCommons (H2020) – as well as of EPSRC’s Physical Sciences Data Infrastructure (PSDI) programme at STFC that aims to establish digital infrastructures in support of scalable data management and computation in physical sciences.
We are currently looking for candidates for one post in the category of Computer/Data Scientist (Research Software Engineer). The successful applicants will join a rapidly growing department with projects that aim to advance and transform research through a multi-disciplinary approach to computer modelling and simulation; data analytics; data processing, integration, and interoperability. The post will provide data-oriented drive to support and develop research and digital components for our projects and programmes outlined above.
About the roles:
We are open to consider applicants with a broad range of interests at the intersection between computational materials science, informatics, and modelling methods over a variety of scales, e.g, electronic, atomistic, coarse-grained, mesoscopic. Computational material science should be interpreted broadly and may include subject areas of Physics, Chemistry, Chemical Engineering, Materials, Biology, etc. The ultimate aim of your work will be to advance our molecular simulation research and assets, including software and data, in line with the objectives of the projects and programmes stated above.
You will undertake research to develop computational algorithms from the area of materials informatics and modelling, and implement these in software for projects with well-established computational and experimental user communities. You will use these and other computational and data tools with data from other projects’ contributors to collaborate with researchers and assists users from specific application projects.
You will have an opportunity to become involved in the development and application of a number of different codes, and demonstrate your ability to develop and contribute to new research projects. Moreover, there will be openings to collaborate with experimentalists, research software engineers and digital scholars across STFC Facilities and project partnering institutions.
Additional development of synergies and follow-up opportunities with former and existing EPSRC-funded materials physics/chemistry research (e.g. [2-4]) and community-focused software development initiatives (e.g. [5-8]), active within CCG and CoSeC, is strongly encouraged. Furthermore, we will also encourage synergetic or targeted development and contribution towards molecular simulation workflow infrastructures and data integration, semantisation and analytics activities (interoperability and AI ready) for our PSDI [9] and H2020 initiatives [10].
1. https://www.scd.stfc.ac.uk/Pages/Computational-Chemistry-Group.aspx.
2. EP/W029006/1. 3. EP/W026775/1. 4. EP/M011291/1.
5. www.ccp5.ac.uk/DL_POLY. 6. www.ccp5.ac.uk/DL_MESO. 7. www.ccp5.ac.uk/DL_FIELD.
8. chemshell.org. 9. psdi.ac.uk. 10. dome40.eu & ontocommons.eu
About you
This is a highly collaborative role, and you will work closely with a variety of people of diverse backgrounds; as such, the ability to interact and communicate well with others is essential. You must have the ability to develop good working relationships and be eager to develop skills for interactions with experimental scientists.
You need to be a highly motivated person who is good at spotting both problems and opportunities, solution-focused and ready to invest in quick prototyping! First and foremost, we need an enthusiastic and adaptable person who is suitably qualified and experienced. As a minimum, you must hold a PhD in an area of Materials or Computer Sciences, however we will consider a combination of appropriate technical qualifications and relevant experience in similar roles, which – in this context – means
- Experiences with ontologies and web programming is essential. Experience with REST APIs as well as knowledge, experience or a relevant higher degree in materials or multiscale modelling are advantageous.
We are especially interested in applications from candidates with a track record and ambitions in one or more of the following specific areas (not necessarily all of them from the same candidate):
- Theoretical and/or algorithmic and/or workflow developments in the area of molecular simulations (for example, Molecular Dynamics, Monte Carlo, Dissipative Particle Dynamics, Lattice Dynamics, Quantum Chemistry), especially when related to direct interpretation and exploitation of results from experiments.
- Development and implementation of semantic standards/assets and related tools, services and software components for knowledge management. Developing research data and computational infrastructure software in support of research.
- Engagement at the scientific level with relevant communities, through networking, as well as organising workshops and delivering hands-on courses and training. Creating user-focused documentation, training courses and webpages.
- Drafting of research papers and/or technical reports and high-quality presentations, demonstrating novelty, new functionality developed and advancements achieved through project work.
- Research development life-cycle – from gathering requirements, technological and scientific status of research to drafting of scientific proposals to leverage external partners and STFC-internal resources, etc.
Assessment of Candidates
Applicants will be assessed on the requirements below from their covering letter, CV, interview and a practical programming problem.
Essential Criteria:
- Higher degree in Computer Science with a strong background in Materials Sciences or PhD in a Computational Science with a strong background in Data Science and Material Informatics
- Expertise in Computational Materials Science (as defined broadly above)
- Experience with development and application of data analytics for research data (data enrichment and semantic flows)
- Experience in the development of documentation and training materials for data management tools and semantic assets
- Software development in scientific Python or Julia
- Excellent communication skills in spoken and written English
- Proven skills in taking (co-)responsibility for the management and time-effective delivery of scientific and/or software tasks of medium complexity
Desirable Criteria:
- Experience with team-working and, ideally, co-development of research software
- Working with software project and software management tools such as version control (e.g., Git), and issue tracking (e.g., Jira)
- Experience (or keen to develop experience) in effective collaboration with scientists of experimental background
- Use of relational databases such as PostgreSQL
- Web programming for data management
- Experience with container technologies, such as Docker and Kubernetes for container orchestration
- Experience with software development in interpreted languages e.g., Python, JavaScript, especially for Web development purposes
- Excellent track record, commensurate to the career stage and previous working experience, in peer-reviewed dissemination of research, external funding, etc.
How to apply
Please apply for this role via the UKRI careers portal by following this link…………….
When applying for this role please also include in your cover letter (no word limit in principle) an additional scientific statement of no more than 1300 words highlighting your ambitions in computational chemistry over the next five years with the CCG & STFC. Applicants without the statement will not be considered.
Please include (in either your cover letter or your CV) also the details of at least 2 referees (who will not be contacted without your permission)
If you have an informal enquiry about this position, please contact Ilian Todorov ([email protected]).
Benefits
- 30 days leave plus public holidays (pro rata)
- Christmas shutdown
- An onsite subsidised nursery (RAL only)
- An outstanding career average revalued earnings pension scheme
- Flexible working hours
- Employee shopping/travel discounts
- A salary sacrifice cycle to work scheme
We are committed to sustaining a diverse and inclusive workforce. We are invested in creating an environment that is welcoming and supportive of all and we strongly encourage applications from under-represented groups.
About The Science and Technology Facilities Council (STFC)
As one of Europe’s largest research organisations, we ask the biggest questions in the universe to find answers that change the world around us. We seek understanding. We’re proud of the impact we make. And we’re committed to helping build a globally competitive, knowledge-based UK economy. Being part of all this means contributing to work that pushes boundaries and creates possibilities. You’ll work with, and learn from, true experts. Whatever your role, you’ll be free to question, and encouraged to share ideas. And, in a positive and supportive culture, you’ll discover just what a difference you can make when you’re equipped and inspired to excel.
We’re a place where curious minds thrive. Not bound by profit, we explore ideas that others don’t, ask questions that others won’t, and discover answers that others are not equipped to find. And, alongside Mars landings and black holes, we also explore diverse, international projects in everything from science and engineering to computing and technology. Whether it’s at the cutting edge or behind the scenes, our work is intellectually challenging. It’s very often ground-breaking. And it’s endlessly, irresistibly fascinating.
For more information about STFC please visit https://stfc.ukri.org/
You can also visit our careers site https://www.stfccareers.co.uk/
About UK Research Innovation (UKRI)
UKRI is an organisation that brings together the seven disciplinary research councils, Research England and Innovate UK. Together, we build an independent organisation with a strong voice and vision ensuring the UK maintains its world-leading position in research and innovation.
Supporting some of the world’s most exciting and challenging research projects, we develop and operate some of the most remarkable scientific facilities in the world. We are pushing the frontiers of human knowledge through fundamental research and delivering benefits for UK society and the economy through world-class research, skills and business-led innovation.
More information can be found at www.ukri.org.
Choosing to come to work at UKRI means that you will have access to a whole host of benefits from a defined benefit pension scheme, excellent holiday entitlement, access to employee shopping/travel discounts and salary sacrifice cycle to work scheme. For more details, visit benefits of working for UKRI.
The role holder will be required to have the appropriate level of security screening/vetting required for the role. UKRI reserves the right to run or re-run security clearance as required during the course of employment.
How we support EDI in the workforce
At UKRI, we believe that everyone has a right to be treated with dignity and respect, and to be provided with equal opportunities to thrive and succeed in an environment that enables them to do so. We also value diversity of thought and experience within inclusive groups, organisations and the wider community. For further information, please visit ‘How we support EDI in the workforce’.
Disability Confident Employer
As users of the disability confident scheme, we guarantee to interview all disabled applicants who meet the minimum criteria for the vacancy/ies. We will ensure that individuals with disabilities are provided reasonable accommodation to participate in the job application or interview process, to perform essential job functions, and to receive other benefits and privileges of employment. Please contact us to request accommodation.
How to apply
Online applications only preferred for this role. Please submit a CV and covering letter which clearly outlines how you fulfil the criteria specified along with your motivation for UKRI and the role. Ensure that the job reference number is included in the filename description of each document uploaded. Note that failure to address the above criteria or submit an application without a covering letter may result in the application not being considered. Assessment will only be based upon the content of your submitted covering letter and CV and not the ‘experience’ section of the application.
UKRI seeks to ensure it creates and maintains a system of openness, fairness and inclusion – a collaborative, trusted environment, which is attractive to and accessible to everyone who is interested in developing their career with us.
