Atomistic and Surface Modeling Expert

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

About OpenTrain

OpenTrain is the #1 platform for finding and building careers in AI training and data labeling. We connect skilled contributors with cutting-edge projects, help them build a professional profile, and make it easy to apply for opportunities that fit their expertise.

About AI Training in Materials Science

AI training is the human side of building advanced artificial intelligence. Specialists prepare and review examples, evaluate model outputs, and provide the technical judgment models need to reason more accurately.

In this project, your expertise will help shape AI systems working with materials, surfaces, chemical processes, and physical-science problems. It is an opportunity to contribute directly to how frontier models learn specialized scientific reasoning.

The Role

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.

• Contractor and part-time engagement
• United States-based
• 20+ hours per week
• $84 per hour
• Primary language: English

What You'll Do

You will work on expert-level scientific content involving atomistic modeling, surfaces, interfaces, adsorption, reactions, and related simulation methods. Your work will be structured for use in AI training and evaluation.

• 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 the 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.

Required Qualifications

This role requires specialized academic and research expertise in atomistic or surface modeling. The listed experience level is entry level, but the technical requirements include doctoral training and hands-on experience with advanced simulation methods.

• PhD in materials science, chemistry, physics, chemical engineering, or a related field.
• Hands-on experience with first-principles or molecular simulation methods, including DFT, ab initio molecular dynamics, classical MD, or Monte Carlo.
• Experience modeling surfaces, interfaces, adsorption, or reaction phenomena.
• Knowledge of slab models, surface reconstructions, transition states, NEB, or microkinetics.
• Experience with semiconductor-relevant materials or computational heterogeneous catalysis.
• Proficiency with VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, or pymatgen.
• Clear written English and the ability to explain technical reasoning concisely.

Helpful Background

Experience generating or evaluating data for AI training in materials science is a plus. Familiarity with scientific data quality standards can help you communicate complex technical judgments clearly.

Why Join AI Training Work

AI training offers a flexible way for specialists to contribute to the development of modern AI systems. Remote project work can fit alongside research, teaching, or other professional commitments while putting your subject-matter expertise to use.

• Work remotely from the United States.
• Contribute to cutting-edge AI systems for materials science and physical sciences.
• Use specialized scientific knowledge in a growing technology field.
• Work part time with a 20+ hour weekly commitment.