Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)
About the Role
Mercor is seeking computational scientists specializing in atomistic and surface modeling to support a frontier AI lab building models for materials science and the physical sciences. Your expertise will shape how models reason about materials, surfaces and chemical processes.
What You'll Do
- Build training and evaluation data using first-principles and molecular simulation knowledge
- Review AI-generated scientific reasoning and correct errors
- Design and solve expert-level problems in atomistic and surface modeling
- Rate and rank model outputs against scientific criteria with written reasoning
- Structure simulation setups, methods and results into model-ready data
- Deliver high-quality work on time
Requirements
- Hands-on atomistic modeling (DFT, ab initio MD, classical MD or Monte Carlo)
- Experience modeling surfaces, interfaces, adsorption and reactions (slab models, transition states, NEB, microkinetics)
- Semiconductor-relevant materials or heterogeneous catalysis background
- Tools such as VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, pymatgen
- PhD in materials science, chemistry, physics, chemical engineering or related, ideally with several years of research
- Clear written English
Compensation & Logistics
- Pay: $84 per hour
- Long-term, ongoing; up to 40 hours per week (minimum 10)
- Remote, US-based only
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