Atomistic Modelling Expert - AI Research

Mercor; Mumbai; On-site; INR 1,500,000 - 2,700,000; Part time

Job summary

Mercor is seeking Atomistic Materials Modelling Experts to support advanced AI research in Mumbai. You will apply DFT, MD, and other atomistic techniques to tackle technically demanding problems and help validate AI-generated results against physical principles.

The role requires hands-on experience with DFT/MD, strong Python skills, and a solid grounding in materials science. Collaboration with AI teams will drive methodological innovations and rigorous scientific explanations.

Qualifications

• PhD in Computational Materials Science or closely related field.
• Hands-on experience with at least one listed atomistic method.
• Proficiency with VASP, Quantum ESPRESSO, CP2K, GPAW, or LAMMPS.
• Strong understanding of electronic structure and materials properties.
• Experience interpreting simulation results and validating predictions.

Responsibilities

• Evaluate atomistic simulations and computational materials science problems.
• Review and validate AI-generated answers involving DFT, MD, and property predictions.
• Assess methods, parameters, convergence criteria, and physical assumptions.
• Analyze atomic structures, electronic properties, reaction energetics, diffusion, and stability.
• Evaluate surface and interface phenomena, adsorption energies, defects, and reaction pathways.
• Develop reference solutions, evaluation rubrics, and explanations.
• Identify inaccuracies and limitations in computational reasoning.
• Apply computational expertise to improve AI performance on materials problems.

Skills

DFT

AIMD

Classical MD

Monte Carlo

Atomistic modelling

Education

PhD in Computational Materials Science

MSc with substantial relevant experience

Tools

VASP

Quantum ESPRESSO

CP2K

GPAW

LAMMPS

Job description

Mercor is recruiting Atomistic Materials Modelling Experts with strong backgrounds in computational materials science, quantum mechanical simulations, and molecular modelling to support advanced AI research. Experts will evaluate technically demanding problems involving atomistic simulations, materials properties, computational methodologies, and scientific reasoning. The ideal candidate has extensive hands-on experience with density functional theory (DFT), molecular dynamics (MD), and other atomistic modelling techniques, alongside a strong understanding of the underlying physical principles.

Key Responsibilities

• Evaluate advanced scientific problems involving atomistic simulations and computational materials science.

• Review and validate AI-generated answers involving DFT calculations, molecular dynamics, and materials property predictions.

• Assess the appropriateness of computational methods, simulation parameters, convergence criteria, and physical assumptions.

• Analyse atomic structures, electronic properties, reaction energetics, diffusion mechanisms, and materials stability.

• Evaluate surface and interface phenomena, adsorption energies, defect formation, and chemical reaction pathways.

• Develop high-quality reference solutions, evaluation rubrics, and technically rigorous scientific explanations.

• Identify computational inaccuracies, methodological limitations, and errors in scientific reasoning.

• Apply computational expertise to improve AI performance on complex materials science problems.

Required Qualifications

• 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.

• Demonstrated hands-on experience with at least one of the following:

  • Density Functional Theory (DFT)

  • Ab initio Molecular Dynamics (AIMD)

  • Classical Molecular Dynamics (MD)

  • Monte Carlo simulations

  • Atomistic or first-principles materials modelling

• Proficiency with one or more computational 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 Qualifications

• Experience with ASE, pymatgen, or computational materials workflow tools.

• Expertise in surface and interface modelling, heterogeneous catalysis, semiconductor materials, or reaction energetics.

• Experience with high-throughput computational materials screening.

• Familiarity with machine-learned interatomic potentials and AI-assisted materials discovery.

• Peer-reviewed publications demonstrating computational materials research.

• Experience integrating experimental materials characterisation with atomistic simulations.

Engagement Details

• Commitment: Minimum 10 hours per week, with potential for up to 40 hours per week.

Why Join Mercor?

• Apply advanced computational expertise to frontier AI research.

• Help develop AI systems capable of understanding and solving sophisticated materials science problems.

• Work on challenging scientific evaluations involving quantum mechanics, atomistic simulations, and materials discovery.

• Collaborate with teams working at the intersection of AI and scientific research.