AI Research Scientist: Atomistic Modelling Expert

Mercor; San Francisco (CA); Remote; USD 120,000 - 180,000; Part time

Job summary

Mercor seeks Atomistic Materials Modelling Experts to support advanced AI research in computational materials science in San Francisco. You will tackle technically demanding atomistic problems using DFT, MD, and related methods, and review AI-generated outputs for accuracy.

Applicants should have a PhD in a related field and strong Python skills, plus experience with VASP, Quantum ESPRESSO, CP2K, GPAW, or LAMMPS. Commitments range from 10 to 40 hours per week.

Qualifications

• PhD in a closely related field or exceptional MSc with substantial experience.
• Hands-on experience with at least one of DFT, AIMD, MD, Monte Carlo, or first-principles modelling.
• Proficiency with VASP, Quantum ESPRESSO, CP2K, GPAW, or LAMMPS.

Responsibilities

• Evaluate atomistic problems and computational materials science challenges.
• Review and validate AI-generated results involving DFT, MD, and property predictions.
• Assess methods, parameters, convergence, and physical assumptions.
• Analyze atomic structures, electronic properties, diffusion, and stability.
• Develop reference solutions, rubrics, and rigorous explanations.
• Identify inaccuracies and improve AI performance on materials problems.

Skills

DFT

AIMD

MD

Python

Data analysis

Education

PhD in Computational Materials Science

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

LAMMPS

Job description

Mercor seeks Atomistic Materials Modelling Experts to support advanced AI research in computational materials science in San Francisco. You will tackle technically demanding atomistic problems using DFT, MD, and related methods, and review AI-generated outputs for accuracy.

Applicants should have a PhD in a related field and strong Python skills, plus experience with VASP, Quantum ESPRESSO, CP2K, GPAW, or LAMMPS. Commitments range from 10 to 40 hours per week.