Senior Atomistic & Surface Modeling Specialist

mercor; United States; Remote; USD 95,000 - 136,000; Part time

Job summary

Mercor is seeking an Atomistic & Surface Modeling expert for a remote, contract role. You will contribute deep domain knowledge in first-principles and molecular simulations, focusing on electronic structure, surfaces, adsorption, and reaction energetics to generate high-quality training and evaluation data.

The role involves reviewing AI-generated reasoning, solving challenging atomistic problems, ranking model outputs, and organizing technical knowledge into model-ready data with clear

Qualifications

• Hands-on atomistic modeling using first-principles or molecular methods (DFT, AIMD, classical MD, Monte Carlo).
• Experience modeling surfaces, interfaces, adsorption or reaction phenomena (slab models, reconstructions).
• Background in computational catalysis or semiconductor materials.
• Proficiency with standard tooling (VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, pymatgen).
• PhD in a relevant field with several years of research beyond the PhD.
• Clear written English and ability to explain technical reasoning.

Responsibilities

• Contribute domain expertise in first-principles and molecular simulation. Focus on 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. Catch errors and improve technical accuracy.
• Design and solve challenging problems in atomistic and surface modeling.
• Rate and rank model outputs against defined scientific criteria. Provide clear written reasoning.
• Structure technical knowledge into well-organized, model-ready data. Include simulation setups, methods, and results.
• Deliver reliable, high-quality work within defined timelines.

Skills

Atomistic modeling

First-principles methods

Molecular simulation

English writing

Education

PhD in materials science or related field

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

LAMMPS

ASE

pymatgen

Job description

Mercor is seeking an Atomistic & Surface Modeling expert for a remote, contract role. You will contribute deep domain knowledge in first-principles and molecular simulations, focusing on electronic structure, surfaces, adsorption, and reaction energetics to generate high-quality training and evaluation data.

The role involves reviewing AI-generated reasoning, solving challenging atomistic problems, ranking model outputs, and organizing technical knowledge into model-ready data with clear