Research software engineer

About the Team

The Duarte Group is a leader in computational chemistry, developing predictive tools for reaction modelling and molecular design across catalysis, sustainability, and health. We create widely used open-source software, including autod

E, cgbind/C3, and mlp-train, and are pioneering new frameworks for training Machine Learning Interatomic Potentials (MLIPs).

We are seeking a highly motivated Research Software Engineer to join our ERC-funded project, ML4

MetaLigM, focused on advancing MLIPs for reaction modelling in the condensed phase. This role combines cutting‑edge research with the development of robust, open scientific software.

This is a fixed‑term position for 3 years.

• Develop and implement new computational methods and MLIP workflows, contribute to high‑quality, maintainable open‑source code, and support reproducible research.
• Publish research, collaborate with national and international partners, mentor junior researchers, and deliver training in software best practices.
• Use high‑performance computing resources and contribute to the broader RSE community in Oxford.

• Hold (or be close to completing) a PhD in computational chemistry, physics, chemical engineering, computer science (chemistry-focused), or a related field.
• Strong programming skills in Python and C/C++ are required, along with experience in molecular simulations, machine learning, or reaction modelling.
• Track record of contributing to open-source scientific software using modern development practices ("e.g., code review, CI") is essential, as is evidence of high-quality research outputs.
• Experience with ML for atomistic modelling (e.g., MACE, ACE, NequIP, Phys Net), reactive or enhanced sampling methods, community-facing open-source projects, or delivering technical training would be advantageous.