Working on:- the OPTIMADE specification (https://optimade.org) and related infrastructure- machine learning for materials property prediction with MODNet (https://modnet.readthedocs.io/)

Operating as a consultant for open source scientific software development and research data management (https://datalab.industries), focused on and supporting development of the datalab platform.

Jointly at UCLouvain, working on:- Data management platforms for experimental materials chemistry and beyond- Automated and ML-accelerated workflows for molecular dynamics and materials discovery- Active learning workflows for inorganic materials design

Data management for experimental materials chemistry as a visitor in the group of Prof Clare Grey at the University of Cambridge. Co-lead the creation of datalab (https://the-datalab.readthedocs.io/en/latest/) with Prof Joshua Bocarsly (UHouston) which has been deployed in several research groups worldwide.

My main research interests are:- Crystal structure databases and associated software development for reproducible science.- High-throughput crystal structure prediction.- Transition-metal phosphides for beyond-Li battery anodes.During my PhD, I have worked closely with experimentalists in Cambridge, both in supporting their experimental work with e.g. NMR calculations, but also in providing novel crystal structures to be synthesised. I am loosely involved in the development of the academic source CASTEP (castep.org) and open source OptaDOS (optados.org) codes, providing new functionality and training at annual workshops. I am also involved in the OPTiMaDe consortium, which has the aim to provide a standard REST API to the largest public crystal structure databases (optimade.org).I am the author and maintainer of two open source Python packages:- matador (http://matador.science): aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery electrode materials.- ilustrado (http://ilustrado.rtfd.io): high-throughput genetic algorithm code, tailored to sampling multiple compositions with hundreds of compute nodes simultaneously.

Demonstrated several lab-based computational courses at the Cavendish Laboratory:2018, 2019: Part II Computational Physics - 3rd year course covering Python, C++ and numerical algorithms- Devised and delivered a tutorial on version control available here: https://github.com/ml-evs/git-tutorial2016, 2017,2019: Part IB Introduction to Computing 2nd year course introducing programming with C++2018, 2019: Atomistic Modelling of Materials- Graduate-level course covering molecular dynamics and Monte Carlo methods2016: Electronic Structure- Graduate-level course covering density functional theory

Small group teaching at Selwyn College for the Part IB (2nd year) Physics B course, which covers electromagnetism, classical dynamics and thermodynamics.

7 week HPC Europa research visit to the group of Prof Adam Foster in the Department of Applied Physics at Aalto University.

10 week internship working on the Horizon 2020 funded Force project (https://www.the-force-project.eu/), an open source framework for multi-criteria optimisation from diverse data sources (https://github.com/force-h2020).

2 summers working within the low temperature physics group with Dr Paul Walmsley and Prof Andrei Golov on the simulation of vortex dynamics in superfluid helium. Developed a software package, vfmcpp (www.github.com/ml-evs/vfmcpp), to study reconnection events under the vortex filament model.

Theoretical and computational investigation into the influence of defects on the electronic properties of graphene superlattices, motivated by experiments on graphene/h-BN heterostructures.

Working with the charity to provide tuition to struggling students of various ages (normally GCSE) at targeted schools around Manchester. Heavily involved in a successful 6 week Scratch coding pilot across three Manchester primary schools.

8 week placement in the group of Prof Elena Besley, working with Dr Ho-Kei Chan. Performed quantum chemical simulations of C60 molecules encapsulated within carbon nanotubes to study previously unseen sphere-packing phases and the simulated TEM imaging of such structures.