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valued. · Knowledge of chemical reactions and how to model them through computer simulations is highly valued. · Knowledge of classical molecular dynamics, including Machine Learning Interatomic Potentials
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equivariant GNNs (e.g., E(3)-equivariance), MACE or related message-passing models. Familiarity with force fields methods. Summary of conditions: Full time work (37,5h/week) Contract Length: 6 months Location
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familiarity with at least one of: DFT workflows, Wannier/TB model building, or quantum-transport simulations; willingness to become hands-on across the stack. Comfortable with Linux/HPC, job schedulers, and
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: formulate the design space (categorical + continuous variables), craft domain-aware operators, and couple simulation results back into the search loop. The broader goal is to deliver a reproducible, scalable