We gratefully acknowledge funding via following grants and funding agencies:

Engineering and Physical Sciences Research Council (EPSRC)

• EPSRC Centre for Doctoral Training for Diamond Science and Technology (EPSRC DST CDT)
• EPSRC Centre for Doctoral Training for Molecular and Analytical Sciences (EPSRC MAS CDT)
• EPSRC/MRC Centre for Doctoral Training for Mathematics for Real-World Systems (EPSRC/MRC MathSys CDT)
• EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (EPSRC HetSys CDT)
• EPSRC Doctoral Studentship funded via the National Productivity Investment Fund (NPIF)
• EPSRC AI3SD Network+ Funding, PI, EP/S000356/1

UK Research and Innovation

• UKRI Future Leaders Fellowship, £1.17M, PI, MR/S016023/1

The Leverhulme Trust

• Research Project Grant, PI, £176k

University of Warwick

• Research Development Fund (RDF), PI, £25k
• Monash-Warwick Catalyst Fund, PI, £15k

Royal Society of Chemistry (RSC)

We acknowledge support by the RSC Faraday Division via a Travel Grant.

We acknowledge HPC access granted via

• Warwick SC RTP and HPC Midlands Plus Tier 2 Centre - EPSRC Grant EP/P020232/1
• ARCHER and THOMAS via the Materials Chemistry Consortium (MCC), EP/R029431/1
• PRACE DECI-15 (Tier 1) programme