Group 1 focuses on software development, providing the computational infrastructure that underpins the Multi-Scale Modelling project rather than addressing research questions directly.

Its role is to develop, maintain, and contribute to software tools that support the other work packages and embed their scientific advances into a cohesive modelling and analysis ecosystem.

Group 1 contributes to five key tools spanning multiple scales of battery research: ONETEP for atomistic simulations, PyBaMM for continuum-scale cell modelling, PyBOP for parameter inference, PyProBE for experimental data processing, and PyECN for battery pack modelling.

Group 2 focuses on developing robust and standardised methods to parameterise battery models.

Parameterisation is critical for accurate battery models and is sensitive to variations in electrode, electrolyte composition, manufacturing processes, and the complexity of the underlying mechanisms, including spatial and temporal heterogeneity.

This can be achieved through parameter extraction from degradation experiments using PyBOP and developing an automated multiscale pipeline linking ONETEP and MLIP atomistic simulations to PyBaMM.

This will support better model selection, capture heterogeneity and nonlinear effects and enable faster, cheaper battery design and diagnosis.