Surface Modeling Expert - Fully Remote | Upto $84/hr

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

About the job

Mercor connects elite creative and technical talent with leading AI research labs. Headquartered in San Francisco, our investors include Benchmark , General Catalyst , Peter Thiel , Adam D'Angelo , Larry Summers , and Jack Dorsey . Position: Atomistic & Surface Modeling Experts (Computational Materials & Catalysis) Type: Contract Compensation: $84/hour Location: Remote Commitment: 10–40 hours/week

Role 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.

Qualifications Must-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.