Materials Computational Scientist

We have a great opportunity for a Computational Scientist to join the Scientific Computing Department (SCD) of STFC-UKRI and develop new applications of machine learning at the interface with materials science. You will have the opportunity to co-design and deliver innovating work alongside leading researchers at the forefront of machine learning and modelling.

About the role
The post sits within the recently EPSRC-funded Goldilocks project [1], with an initial period of 36 months with the possibility of extension based on mutual agreement.

Goldilocks aims to develop, validate and disseminate large language models to help researchers to prepare optimal input files for various electronic structure computational tasks, reducing the time needed to get meaningful simulations running and hence reducing the human and computational time overheads as well as energy cost of computational materials science research. The project is a collaboration between the Computational Materials and Molecular Science and SciML Themes at the Scientific Computing Department.

The post can be held at either the Daresbury Laboratory or Rutherford Appleton Laboratory.

A central tenet of the initiative is knowledge exchange and collaborative, open-source software development. You will attend regular meetings with the other researchers and software engineers within STFC and UK universities and present your work at large community meetings as well as national and international conferences. You will also interact with other related and relevant initiatives active at SCD, starting but not limited to CoSeC (https://www.scd.stfc.ac.uk/Pages/CoSeC.aspx), the Ada Lovelace Centre (ALC (https://adalovelacecentre.ac.uk/)), and the Physical Science Database Infrastructure (PSDI (https://www.psdi.ac.uk/))

• A PhD (or equivalent experience) in a physical science or other relevant field


• Evidence of modern software engineering experience


• Knowledge of a scripting language, e.g. Python


• Experience in a Unix/Linux command line environment


• (Working) Knowledge of database technologies for materials science is an advantage


• Familiarity with fine tuning of ML models is an advantage


• Solid knowledge of at least one between Machine Learning for atomistic simulations models and Density Functional Theory (DFT)


• Evidence of teamwork experience


• Knowledge of High Performance Computing and workflows for scientific computing is an advantage


• Good written communication skills as exemplified by technical reports, peer reviewed papers and/or similar material (e.g. a dissertation as part of a postgraduate degree)


• Desire and ambition to develop and sustain community engagement and building.


• Within the selection processes, you will also be asked to provide a relevant sample of code that you have written.
  
  We are committed to a diverse and inclusive workforce. We are invested in creating an environment that is welcoming and supportive of all, to help us achieve the highest possible standards in our work and organisation together. In this regard, we encourage applications from under-represented groups.

We ask some of the biggest questions in the universe, to answer some of the biggest challenges in the world. Together, our scientists, technologists, engineers and business support team explore the unknown across every field you could think of.
What could you achieve with the world-leading facilities and experts of one of Europe's largest research organisations by your side? Join us and discover what's possible.

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., 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.


• We are offering a fixed term position with a whole host of benefits including:


• 30 days holiday (in addition to 10.5 bank holidays, Christmas shut down and privilege days).


• Flexible working hours.


• An excellent defined salary pension scheme.


• Employee shopping/travel discounts., 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.