Materials Science Specialist - Fully Remote | Up to $84/hr
Mercor · Mumbai Metropolitan Region
- Experience5–8 yrs
- SalaryDisclosed
- RoleLab & Pharma Scientist
- Work moderemote
- Posted14 Oct 2026
About Mercor
Mercor is hiring in Mumbai Metropolitan Region in technology software. This role looks for around 5+ years of experience.
Skills
- Density Functional Theory (DFT)
- Ab initio Molecular Dynamics (AIMD)
- Classical Molecular Dynamics (MD)
- Monte Carlo simulations
- VASP
- Quantum ESPRESSO
- CP2K
- GPAW
- LAMMPS
- Python
The role
Atomistic materials modeling specialist for a company connecting technical talent with AI research labs. Evaluates computational materials science problems using Density Functional Theory (DFT), molecular dynamics, and materials modeling tools such as VASP. Applies Python and materials expertise to validate simulations and improve AI-generated scientific answers.
Full job description
About The Job
Mercor connects elite creative and technical talent with leading AI research labs. Headquartered in San Francisco, our investors include Benchmark, General Catalyst, Peter Thiel, Adam D'Angelo, Larry Summers, and Jack Dorsey.
Position: Atomistic Materials Modeling Expert
Type: Contract
Compensation: $84/hour
Location: Remote
Commitment: 10–40 hours/week
Role 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.Analyze atomic structures, electronic properties, reaction energetics, diffusion mechanisms, and materials stability.Develop high-quality reference solutions, evaluation rubrics, and technically rigorous scientific explanations.Apply computational expertise to improve AI performance on complex materials science problems.
Qualifications
Must-Have
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 simulationsAtomistic or first-principles materials modellingProficiency 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
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.
Application Process (Takes 20–30 mins to complete)
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Resources & Support
For details about the interview process and platform information, please check: https://talent.docs.mercor.com/welcomeFor any help or support, reach out to: support@mercor.com
PS: Our team reviews applications daily. Please complete your AI interview and application steps to be considered for this opportunity.