Atomistic & Surface Modeling Expert at Mercor

Atomistic & Surface Modeling Expert | $84/hr | Remote (US-based)

Mercor is hiring computational scientists with deep expertise in atomistic and surface modeling to support a cutting-edge AI research lab developing models for materials science and the physical sciences. This is expert-level, hands-on work where your specialized knowledge directly shapes how advanced AI models reason about materials, surfaces, and chemical processes.

Key Responsibilities

• Apply domain expertise in first-principles and molecular simulation — including electronic structure, surface/interface modeling, adsorption, and reaction energetics — to generate and structure high-quality AI training and evaluation data.
• Review and evaluate AI-generated scientific reasoning, identifying 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 justification.
• Organize technical knowledge — simulation setups, methodologies, and results — into well-structured, model-ready datasets.
• Deliver reliable, high-quality work consistently within defined timelines.

Qualifications

• Hands-on experience with atomistic modeling using first-principles or molecular methods (DFT, ab initio MD, classical MD, or Monte Carlo).
• Experience modeling surfaces, interfaces, adsorption, and reaction phenomena (slab models, surface reconstructions, transition states, NEB, microkinetics).
• Background in semiconductor materials modeling or computational heterogeneous catalysis is a strong plus.
• Proficiency with standard simulation tools such as VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, or pymatgen.
• PhD in materials science, chemistry, physics, chemical engineering, or a related field; several years of post-PhD research experience preferred.
• Strong written English communication skills with the ability to explain complex technical reasoning clearly and concisely.

Role Details

• Type: Long-term, ongoing contractor engagement
• Hours: Up to 40 hours/week (minimum 10 hours/week)
• Location: Fully remote — US-based candidates only
• Rate: $84/hr