Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)
Mercor is seeking computational scientists specializing in atomistic and surface modeling to support a frontier AI research lab building models for materials science and the physical sciences.
Hiring companyMercor
About the role
This is hands-on, expert-level work: you'll apply deep, specialized knowledge to generate, structure, and evaluate the scientific data these models learn from — and your input will directly shape how advanced models reason about materials, surfaces, and chemical processes.
Role Details:
- Type: Long-term, ongoing engagement.
- Engagement: Up to 40 hours/week (minimum 10).
- Work arrangement: Remote (US-based).
Contract and Payment Terms
- You will be engaged as an independent contractor.
- This is a fully remote role that can be completed on your own schedule.
- Projects can be extended, shortened, or concluded early depending on needs and performance.
- Your work at Mercor will not involve access to confidential or proprietary information from any employer, client, or institution.
Responsibilities
- Contribute domain expertise across first-principles and molecular simulation — electronic structure, surface and interface modeling, adsorption, and reaction energetics — to build high-quality training and evaluation data.
- Review and evaluate AI-generated scientific reasoning, catching errors and improving technical accuracy.
- Design and solve challenging, expert-level problems in atomistic and surface modeling.
- Rate and rank model outputs against defined scientific criteria, with clear written reasoning.
- Structure technical knowledge — simulation setups, methods, and results — into well-organized, model-ready data.
- Deliver reliable, high-quality work within defined timelines.
Required skills
- Hands-on experience with atomistic modeling using first-principles or molecular methods (DFT, ab initio molecular dynamics, classical MD, or Monte Carlo).
- Experience modeling surfaces, interfaces, and adsorption or reaction phenomena (slab models, surface reconstructions, transition states, NEB, microkinetics).
- Experience modeling semiconductor-relevant materials, or a background in computational (heterogeneous) catalysis.
- Proficiency with standard tooling (e.g., VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, pymatgen).
- A PhD in materials science, chemistry, physics, chemical engineering, or a related field, ideally with several years of research experience beyond the PhD.
- Clear written English and the ability to explain technical reasoning concisely.
Eligibility
Work arrangement: Fully remote
Eligible countries: United States
Please note: We are unable to support H1-B or STEM OPT candidates at this time.
Compensation details
$84 per hour.
- Payments are weekly on Stripe or Wise based on services rendered.
More about the hiring companyMercor
