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. Integration & automation: connect the optimiser to existing simulation pipelines (DFT → TB/Wannier → transport), ensure provenance and reproducibility, and scale runs on Linux/HPC. Benchmarking & ablations: set
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inception in 2015. The Theory and Simulation Group participates in HANAMI (HPC Alliance for Applications and Supercomputing Innovation: the Europe - Japan collaboration). HANAMI is three-year-long
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(git, testing). Comfortable with Linux/HPC environments. Nice-to-have: Experience with equivariant GNNs (e.g., E(3)-equivariance), MACE or related message-passing models. Familiarity with Wannierisation
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