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Lammps Jobs (NOW HIRING)

Rescale

Customer Success Engineer - Remote in the US

$110K - $150K/yr

Experience with at least one of HPC simulation software (such as packages from ANSYS, Siemens, Dassault Systèmes, COMSOL, AVL, Altair, PTC, Cadence, Synopsys, Autodesk, OpenFOAM, LAMMPS. GROMACS ...

Nvidia

Senior Software Engineer - NVIDIA Warp

Santa Clara, CA · On-site

$143K - $189K/yr

Examples include Ansys Fluent, Siemens Simcenter STAR-CCM+, COMSOL Multiphysics, OpenFOAM, LAMMPS, and GROMACS. Widely considered to be one of the technology world's most desirable employers, NVIDIA ...

Amat

AI Materials Research Engineer

Santa Clara, CA · On-site

$170K - $234K/yr

Experience with simulation platforms such as VASP, Quantum Espresso, CP2K, LAMMPS, or GROMACS. * Experience with Materials Project, OQMD, NOMAD, or similar databases. * Familiarity with: * Graph ...

Rescale

Customer Success Engineer, Public Sector

$110K - $150K/yr

Experience with at least one of HPC simulation software (such as packages from ANSYS, Siemens, Dassault Systèmes, COMSOL, AVL, Altair, PTC, Cadence, Synopsys, Autodesk, OpenFOAM, LAMMPS. GROMACS ...

Booz Allen Hamilton, Inc.

Aerospace Engineer

Houston, TX · On-site +1

$86K - $198K/yr

Experience with modeling and simulation with discrete element method (DEM) and granular flow physics using DEM frameworks such as LAMMPS or CFDEMcoupling * Experience with modeling plasma and dust ...

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Lammps information

What is a LAMMPS?

A LAMMPS job refers to the use of the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) software for running molecular dynamics simulations. LAMMPS is widely used in materials science, chemistry, and physics to simulate particles at the atomic, molecular, or mesoscale. Professionals working with LAMMPS set up, execute, and analyze simulations to study material properties, chemical reactions, and physical processes. These jobs often require knowledge of scripting, computational science, and interpreting simulation data.

What are the key skills and qualifications needed to thrive as a LAMMPS simulation engineer?

To thrive as a LAMMPS Simulation Engineer, you need a strong background in materials science, physics, or chemistry, with experience in molecular dynamics and computational modeling. Proficiency in using LAMMPS software, scripting (e.g., Python or Bash), and familiarity with high-performance computing environments are typically required. Strong problem-solving skills, attention to detail, and effective communication are crucial soft skills for interpreting simulation results and collaborating with research teams. These skills ensure accurate modeling, efficient workflow, and meaningful scientific contributions in materials research and development.

What are some common challenges faced by professionals working with LAMMPS, and how can they be addressed?

Professionals using LAMMPS often encounter challenges such as optimizing simulation performance, managing large datasets, and troubleshooting complex input scripts. To address these, it's essential to have a strong understanding of parallel computing, scripting, and the physical principles behind the simulations. Collaborating with team members who have expertise in computational materials science and staying active in the LAMMPS user community can also help resolve issues efficiently. Regularly consulting official documentation and community forums ensures you stay updated on best practices and new features.

What is the difference between Lammps vs Molecular Dynamics Engineer?

AspectLammpsMolecular Dynamics Engineer
Required CredentialsKnowledge of simulation software, basic programming skillsDegree in chemistry, physics, or materials science; experience with MD software
Work EnvironmentResearch labs, computational centersResearch institutions, industrial R&D, academia
Employer & Industry UsageUsed by scientists for simulationsDesigns and analyzes molecular systems in various industries

While Lammps is a software tool used for molecular dynamics simulations, a Molecular Dynamics Engineer applies such tools to develop and analyze molecular models. Lammps is a specific program, whereas a Molecular Dynamics Engineer is a professional role that may utilize Lammps among other software to conduct research and development in scientific and industrial settings.

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Lammps jobs near you
Infographic showing various Lammps job openings in the United States as of August 2026, with employment types broken down into 91% Full Time, and 9% Part Time. Highlights an 57% Physical, and 43% Remote job distribution.

Surface Modeling Expert - Fully Remote | Upto $84/hr

Mercor

San Francisco, CA • Remote

$84/hr

Full-time

This job post has expired 1 day ago. Applications are no longer accepted.

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 & Surface Modeling Experts (Computational Materials & Catalysis)
Type: Contract
Compensation: $84/hour
Location: Remote
Commitment: 10–40 hours/week

Role Responsibilities

  • Contribute domain expertise in first-principles and molecular simulation to build high-quality training and evaluation data.
  • Review and evaluate AI-generated scientific reasoning to improve technical accuracy.
  • Design and solve expert-level problems in atomistic and surface modeling.
  • Rate and rank model outputs against scientific criteria with clear reasoning.
  • Structure technical knowledge into well-organized, model-ready data.
  • Deliver reliable, high-quality work within defined timelines.

Qualifications

Must-Have

  • Hands-on experience with atomistic modeling using first-principles or molecular methods (DFT, ab initio molecular dynamics, classical MD, or Monte Carlo).
  • Experience modeling surfaces, interfaces, and adsorption or reaction phenomena.
  • Proficiency with standard tooling (e.g., VASP, Quantum ESPRESSO, CP2K, GPAW, LAMMPS, ASE, pymatgen).
  • PhD in materials science, chemistry, physics, chemical engineering, or a related field.
  • Clear written English and the ability to explain technical reasoning concisely.

Preferred

  • Experience modeling semiconductor-relevant materials or a background in computational (heterogeneous) catalysis.

Application Process (Takes 20–30 mins to complete)

  • Upload resume
  • AI interview based on your resume
  • Submit form

Resources & Support

  • For details about the interview process and platform information, please check: https://talent.docs.mercor.com/welcome
  • For 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.