Atomistic & Surface Modeling Experts (Computational Materials & Catalysis)

HumanitApp; Northern (KY); Hybrid; USD 98,000 - 134,000; Full time

Job summary

Mercor is seeking computational scientists specializing in atomistic and surface modeling to support a frontier AI research lab building models for materials science and the physical sciences. This is hands-on, expert-level work: you'll apply deep, specialized knowledge to generate, structure, and evaluate the scientific data these models learn from.

You’ll work on first-principles and molecular simulations, review AI-generated reasoning, and design challenging problems in atomistic and surface

Qualifications

• PhD in materials science, chemistry, physics, chemical engineering, or related field.
• Hands-on experience with atomistic modeling using first-principles or molecular methods.
• Experience modeling surfaces, interfaces, adsorption or reaction phenomena.
• Proficiency with VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE and pymatgen.
• Clear written English and ability to explain technical reasoning concisely.

Responsibilities

• Contribute domain expertise across first-principles and molecular simulation to build training data.
• Review AI-generated reasoning for errors and improve 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 reasoning.
• Structure technical knowledge simulation setups, methods, and results into model-ready data.
• Deliver reliable, high-quality work within defined timelines.

Skills

Atomistic modeling

DFT

ab initio MD

classical MD

Monte Carlo

Surface modeling

NEB

LAMMPS

GPAW

VASP

Quantum ESPRESSO

pymatgen

ASE

Education

PhD in materials science, chemistry, physics, chemical engineering, or a related field

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

LAMMPS

ASE

pymatgen

Job description

Mercor is seeking computational scientists specializing in atomistic and surface modeling to support a frontier AI research lab building models for materials science and the physical sciences. This is hands-on, expert-level work: you'll apply deep, specialized knowledge to generate, structure, and evaluate the scientific data these models learn from

and your input will directly shape how advanced models reason about materials, surfaces, and chemical processes.

Key Responsibilities

• Contribute domain expertise across first-principles and molecular simulation 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, catching 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 reasoning.
• Structure technical knowledge simulation setups, methods, and results into well-organized, model-ready data.
• Deliver reliable, high-quality work within defined timelines.

You’re a strong fit if you 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.

Role Details

• Type: Long-term, ongoing engagement
• Engagement: Up to 40 hours/week (minimum 10)
• Work arrangement: Remote (US-based)

AI evaluation Physics Research

Who this role may fit

This opportunity may suit professionals with relevant experience in AI evaluation, Physics, Research. Review the official description and requirements before applying.

Compensation context

The listing states $84 / hour. Confirm the final rate, workload, and payment terms during the official application process.

• You can show recent, specific work involving AI evaluation, Physics, Research.
• The listed commitment of 40 hours/week fits your schedule.
• You can communicate your reasoning clearly in the application language.
• You are comfortable with project availability and hours varying over time.

The listing states $84 / hour. Confirm the final rate, workload, and payment terms during the official application process.