Remote US: Atomistic & Surface Modeling Expert (Part-Time)

OpenTrain AI; Northern (KY); Hybrid; USD 98,000 - 134,000; Part time

Benefits offered by this job

Remote project work

US-based contractor role

20+ hours per week

Competitive hourly rate

Job summary

OpenTrain AI is seeking an Atomistic and Surface Modeling Expert to support scientific AI training and evaluation. You will apply deep knowledge of first-principles and molecular simulation to create high-quality data and assess whether AI-generated scientific reasoning is technically sound.

This is a part-time contractor role for contributors in the United States, requiring 20 or more hours per week. The rate is $84 per hour.

Qualifications

• Specialized academic and research expertise in atomistic or surface modeling.
• Experience with first-principles or molecular simulations (DFT, AIMD, MD, Monte Carlo).
• Modeling surfaces/ interfaces/ adsorption/ reactions is required.
• Knowledge of slab models, surface reconstructions, transition states, NEB, or microkinetics.
• Experience with semiconductor materials or computational heterogeneous catalysis.
• Proficiency with listed software tools (VASP, QE, CP2K, GPAW, LAMMPS, ASE, pymatgen).
• Excellent written English with ability to explain technical reasoning concisely.

Responsibilities

• Contribute domain expertise across first-principles and molecular simulation.
• Generate high-quality training and evaluation data for materials-science AI systems.
• Review AI-generated scientific reasoning and identify technical errors.
• Improve accuracy and clarity of model-generated scientific responses.
• Design and solve challenging problems in atomistic and surface modeling.
• Rate and rank model outputs against defined scientific criteria.
• Explain evaluations and rankings with clear written reasoning.
• Structure simulation setups, methods, and results into organized, model-ready data.
• Deliver reliable, high-quality work within defined timelines.

Skills

First-principles methods

Molecular simulation

DFT / ab initio MD

Surface modeling

ADS/REACT knowledge

VASP / Quantum ESPRESSO / CP2K / GPAW

LAMMPS / ASE / pymatgen

Clear written English

Education

PhD in materials science/chemistry/physics/chem eng

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

LAMMPS

ASE

pymatgen

Job description

OpenTrain AI is seeking an Atomistic and Surface Modeling Expert to support scientific AI training and evaluation. You will apply deep knowledge of first-principles and molecular simulation to create high-quality data and assess whether AI-generated scientific reasoning is technically sound.

This is a part-time contractor role for contributors in the United States, requiring 20 or more hours per week. The rate is $84 per hour.