Atomistic Materials Modeling Expert at Mercor

Atomistic Materials Modeling Expert | $84/hr | Remote

Mercor is recruiting computational materials science experts to support advanced AI research by evaluating atomistic simulation problems and validating AI-generated scientific answers.

What you'll do

• Review answers involving density functional theory (DFT), molecular dynamics, and materials property predictions.
• Assess computational methods, simulation parameters, convergence criteria, and physical assumptions.
• Analyze atomic structures, electronic properties, reaction energetics, diffusion mechanisms, and materials stability.
• Evaluate surface and interface phenomena, adsorption energies, defect formation, and chemical reaction pathways.
• Create reference solutions, evaluation rubrics, and rigorous scientific explanations.
• Identify computational inaccuracies, methodological limitations, and errors in scientific reasoning.

Requirements

• PhD in Computational Materials Science, Materials Science and Engineering, Computational Chemistry, Condensed Matter Physics, Chemical Engineering, or a closely related field. Exceptional MSc candidates with substantial relevant experience may be considered.
• Hands-on experience with at least one of DFT, ab initio molecular dynamics, classical molecular dynamics, Monte Carlo simulations, or atomistic or first-principles materials modeling.
• Proficiency with tools such as VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, or similar software.
• Strong understanding of electronic structure, interatomic interactions, thermodynamics, statistical mechanics, and materials properties.
• Experience interpreting simulation results and validating computational predictions.
• Strong Python skills for scientific computing, data analysis, or workflow automation.

Preferred experience

• ASE, pymatgen, or computational materials workflow tools.
• Surface and interface modeling, heterogeneous catalysis, semiconductor materials, or reaction energetics.
• High-throughput computational materials screening, machine-learned interatomic potentials, or AI-assisted materials discovery.
• Peer-reviewed computational materials research publications or experience integrating experimental materials characterization with atomistic simulations.

Pay and schedule

$84 per hour. Minimum commitment of 10 hours per week, with potential for up to 40 hours per week.

Location

Remote.