Senior Atomistic & Surface Modeling Scientist (Remote)

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.

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