Senior / Principal Computational Materials Scientist (Xora Portfolio Company)

ABOUT THE ROLE

Elemynt is building an AI-native platform for discovering and qualifying materials and precursors for advanced semiconductor manufacturing. We are hiring two computational scientists to leverage our physics-based simulation stack — from atomistic chemistry through process-scale behavior — to fuse it with machine-learned models in a way that shortens the path from candidate molecule to qualified process in semiconductor manufacturing.  This is a hands-on technical role in a small team. You will pick the methods, build the workflows, run the calculations, and be accountable for whether the predictions hold up against fab data. 

WHAT YOU WILL DO

• Model precursor chemistry, surface reactions, and thin-film growth and etch mechanisms using DFT (periodic and molecular) ranking pathways for ALD, ALE, CVD, and epitaxy processes. 
• Build, train, and fine tune machine-learned interatomic potentials on DFT data and deploy them in large-scale MD and kinetic simulations. 
• Run classical and reactive MD (LAMMPS, ReaxFF) for film nucleation, defect evolution, interface formation, and plasma–surface interaction. 
• Bridge atomistic results into continuum and process-level models (for example; Sentaurus Process, Victory Process, custom kinetic Monte Carlo) to predict conformality, selectivity, throughput, and device-relevant film properties. 
• Design simula