Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) | $84/hr Remote
Overview
Mercor is looking for computational scientists with deep expertise in atomistic and surface modeling to support a frontier AI research lab focused on materials science and physical sciences. In this hands-on hourly role, you'll apply your specialist knowledge to build, structure, and evaluate the scientific data that trains AI models, directly influencing how these systems reason about materials, surfaces, and chemical processes. The engagement is long-term, remote, and open to US-based experts.
What You'll Do6
- 1Apply expertise in first-principles and molecular simulation—such as electronic structure, surface and interface modeling, adsorption, and reaction energetics—to create high-quality training and evaluation datasets.
- 2Critically assess AI-generated scientific reasoning, identify inaccuracies, and enhance technical correctness.
- 3Design and solve advanced problems in atomistic and surface modeling that require expert-level insight.
- 4Score and compare model outputs using defined scientific criteria, providing clear written justifications.
- 5Organize technical knowledge—including simulation setups, methods, and results—into structured, model-ready formats.
- 6Consistently deliver accurate, dependable work within set deadlines.
Requirements6
- 1Hands-on experience with first-principles or molecular atomistic modeling methods, including DFT, ab initio molecular dynamics, classical MD, or Monte Carlo.
- 2Demonstrated ability to model surfaces, interfaces, adsorption, or reaction phenomena using techniques like slab models, surface reconstructions, transition states, NEB, or microkinetics.
- 3Background in semiconductor-relevant materials or computational heterogeneous catalysis.
- 4Proficiency with standard simulation tooling such as VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, or pymatgen.
- 5PhD in materials science, chemistry, physics, chemical engineering, or a related field, ideally with several years of post-PhD research experience.
- 6Strong written English and the ability to communicate technical reasoning succinctly.
Who Should Apply
You're an ideal fit if you're a computational scientist with a PhD and hands-on experience running atomistic simulations, especially for surfaces, interfaces, and catalytic reactions. You enjoy digging into tough scientific problems, you have a sharp eye for catching errors in technical reasoning, and you can translate complex simulation details into clear, structured output that AI models can learn from. If you're comfortable working independently on a remote, ongoing contract and can commit at least 10 hours per week, this role is a strong match.
Salary Insight
$84.00 per hour, with an engagement of up to 40 hours per week (minimum 10).
Location
Required Skills
Application Tip
When you apply, include a concise example of a recent simulation project—mention the specific method (e.g., DFT with VASP or MD with LAMMPS), the scientific question, and how you validated your results. This will show exactly how your expertise translates into the kind of rigorous data work this role demands.
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