Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)
About this role
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. 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.
Key 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.
You're a strong fit if you have:
- 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.
Role Details:
- Type: Long-term, ongoing engagement
- Engagement: Up to 40 hours/week (minimum 10)
- Work arrangement: Remote (US-based)
Details
- Pay: $84/hr
- Company: Mercor
- Location: Remote
- Eligible locations: United States
- Platform: Mercor
Frequently asked questions
How much does the Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) role pay?
Mercor lists this Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) position at $84/hr. Pay is set by Mercor and your exact offer depends on your experience and the scope of the work.
Is the Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) role remote, and can I work from home?
Yes. Mercor lists this Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) position as fully remote, so you can work from home or anywhere with a reliable computer and internet connection.
Is Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) full time or part time?
Mercor lists this as a contractor remote role. Full details are in the role description above.
Which countries can apply for Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)?
Mercor lists eligibility for United States. Check the Mercor listing for current requirements before applying.
Do I need experience to apply for Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)?
The requirements are listed in the role description above. Mercor screens applicants through its own process, and relevant skills or credentials strengthen your application.
How do I apply for the Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) role, and is it legit?
Use the apply button on this page to go straight to the official Mercor listing. Mercor is a real hiring marketplace and applying is free. No legitimate employer charges you to apply.
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