Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)

What you'll do

A frontier AI lab is building models for materials science and the physical sciences, and this listing covers the computational side. You supply the expertise those models learn from in first-principles and molecular simulation: electronic structure, surface and interface modeling, adsorption and reaction energetics.

In practice the work breaks into five activities:

• Designing and solving hard, expert-level problems in atomistic and surface modeling
• Reviewing AI-generated scientific reasoning and correcting technical errors
• Rating and ranking model outputs against defined scientific criteria, with written reasoning
• Turning simulation setups, methods and results into structured, model-ready data
• Delivering to deadlines

Think of it as writing the problem sets and marking schemes a graduate student in computational catalysis would be examined on, then checking whether a model passes them. The ad does not mention running production calculations for the lab; the output it describes is data and judgment.

Who fits

• Hands-on atomistic modeling with first-principles or molecular methods (DFT, ab initio MD, classical MD or Monte Carlo)
• Surface, interface, adsorption or reaction modeling: slab models, surface reconstructions, transition states, NEB, microkinetics
• Semiconductor-relevant materials modeling, or a background in computational heterogeneous catalysis
• Standard tooling such as VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE or pymatgen
• A PhD in materials science, chemistry, physics, chemical engineering or similar, ideally with several years of research beyond it
• Clear written English

What it pays and the commitment

A flat $84 per hour. The engagement is described as long-term and ongoing, at 10 to 40 hours a week, US-based. Payment is weekly via Stripe or Wise, and H-1B and STEM OPT candidates cannot be supported.

Mercor runs a sister listing with the same framing for experimentalists, Inorganic Materials, Semiconductor & Superconductor Experts, at the same $84 rate. If your background spans both simulation and bench work, pick the one where your depth is strongest.

Worth knowing

Good:

• Long-term and ongoing, which is unusual among expert AI contracts
• Flexible load: 10 hours minimum, up to 40
• A niche that few general AI-training listings reach, so competition is limited to real specialists

Less good:

• US residence required, and H-1B and STEM OPT holders are excluded, which rules out many postdocs
• $84 flat, with no band or progression stated
• Postdoc-level experience is preferred, so fresh PhDs may be outcompeted
• Independent contractor; projects can be extended, shortened or ended early

About this listing

Posted by Mercor as a remote hourly contract for US-based contributors, confirmed open on 24 September 2026. One hire was shown on the listing this month when we checked. See Mercor.