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Atomistic Simulations Jobs (NOW HIRING)

Microsoft

Principal Quantum Engineer

West Lafayette, IN · On-site

You'll work closely with other experts in atomistic simulations and with fabrication, growth, characterization, and device engineering teams in a fast-paced, interdisciplinary environment. This role ...

SES

Computational Materials Scientist

Woburn, MA · On-site +1

$180K - $200K/yr

Atomistic Modeling & Simulation * Conduct and oversee DFT (Density Functional Theory), MD (Molecular Dynamics), and QM (Quantum Mechanics) simulations of battery components, including electrolytes ...

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Atomistic Simulations information

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$39K

$123.4K

$190.5K

How much do atomistic simulations jobs pay per year?

As of Jun 26, 2026, the average yearly pay for atomistic simulations in the United States is $123,399.00, according to ZipRecruiter salary data. Most workers in this role earn between $92,000.00 and $146,500.00 per year, depending on experience, location, and employer.

What are atomistic simulations?

Atomistic simulations are computational methods used to model and study the behavior of materials and molecules at the atomic scale. By simulating the interactions between individual atoms, these techniques help scientists understand material properties, chemical reactions, and biological processes. Common approaches include molecular dynamics (MD) and Monte Carlo simulations, which predict how atoms move and interact over time. Atomistic simulations are widely used in chemistry, physics, materials science, and biology to complement experimental research and design new materials.

What are the key skills and qualifications needed to thrive as an Atomistic Simulation Scientist, and why are they important?

To excel as an Atomistic Simulation Scientist, you need a strong background in physics, chemistry, or materials science, often supported by a relevant advanced degree and experience in computational modeling. Familiarity with simulation software such as LAMMPS, VASP, or GROMACS, as well as programming languages like Python or Fortran, is essential. Strong analytical thinking, problem-solving abilities, and effective communication skills help you interpret results and collaborate with interdisciplinary teams. These competencies are crucial for designing accurate simulations, deriving meaningful insights, and advancing research or product development.

What are some common challenges faced by professionals working in atomistic simulations, and how can they be addressed?

Professionals in atomistic simulations often encounter challenges such as managing large datasets, ensuring the accuracy of computational models, and optimizing simulation performance. Collaborating closely with interdisciplinary teams—including experimentalists, computational scientists, and software engineers—helps overcome these barriers. Staying updated with the latest software tools and high-performance computing resources is also essential for efficient workflow. Regularly validating simulation results against experimental data enhances credibility and reliability in findings.

What is the difference between Atomistic Simulations vs Computational Chemist?

AspectAtomistic SimulationsComputational Chemist
Required CredentialsBachelor's or Master's in Chemistry, Physics, or related fields; knowledge of simulation softwareBachelor's or Master's in Chemistry, Chemical Engineering, or related; strong computational skills
Work EnvironmentResearch labs, academic institutions, industry R&DResearch labs, pharmaceutical companies, academia
Industry UsageMaterial science, nanotechnology, molecular modelingDrug discovery, material design, chemical analysis

Atomistic Simulations involve modeling materials or molecules at the atomic level using computational methods. Computational Chemists apply these techniques to solve chemical problems, often utilizing atomistic simulations as part of their work. While both roles require similar educational backgrounds and work environments, atomistic simulations focus specifically on the simulation techniques, whereas computational chemists may also include data analysis and experimental design.

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Atomistic Simulations jobs near you

ML Research Scientist - Atomistic Foundation Models

Achira

New York, NY • On-site

$164K - $259K/yr

Full-time

Posted 5 days ago

Job description

Invent the next generation of deep generative, representational, and simulation models for molecules and materials - building the foundation models that make the atomistic world learnable, predictable, and designable.
Why Achira
  • Join a world-class, interdisciplinary team of ML researchers, physicists, chemists, and engineers reimagining atomistic simulation through large-scale foundation models.
  • Push the frontier where deep learning meets the laws of nature - bridging generative AI, probabilistic reasoning, and molecular physics.
  • Work at a scale few attempt: massive data, massive compute, and massive ambition.
  • Own your research end-to-end - from concept and architecture to training, evaluation, and deployment.
  • Thrive in a culture that rewards rigor, velocity, creativity, and impact - not bureaucracy.
About the Role
Achira is building foundation simulation models - large-scale models that learn the structure, dynamics, and energetics of the atomistic world.
These models unify deep representation learning, generative modeling, and advanced simulation and sampling.
As a Generative AI Researcher, you will:
  • Design and train frontier deep generative models - diffusion, autoregressive, flow-based, and latent-variable architectures - for molecules, materials, and atomic systems.
  • Develop expressive representations of molecular and atomistic structure and dynamics, including equivariant graph neural networks, geometric transformers, and latent encoders that capture physical symmetries and constraints.
  • Invent advanced sampling and simulation methods that integrate probabilistic inference, deep learning, and reinforcement learning - enabling efficient exploration and simulation of learned energy landscapes.
  • Build models that understand, generate, and simulate the physical world - unifying reasoning, simulation, and prediction.
  • Collaborate with physicists and chemists to ground models in ab initio, molecular dynamics, and experimental data.
  • Prototype, benchmark, and iterate rapidly - transforming research ideas into reusable, scalable model components across Achira's foundation model stack.
  • Contribute to publications, open-source tools, and internal research projects that advance the field.
About You
You are a deep learning researcher who moves seamlessly between representation learning, generation, and simulation - motivated by the idea of teaching AI to reason about the physical world.
Required Qualifications
  • PhD or equivalent research experience in machine learning, physics, chemistry, computer science, or a related field.
  • Proven expertise in deep generative modeling (e.g., diffusion, VAEs, flows, autoregressive transformers).
  • Experience in representation learning for structured data, especially graph or 3D geometric models (GNNs, SE(3)/E(3)-equivariant networks, geometric transformers).
  • Proficiency in Python and modern ML frameworks (PyTorch, JAX) plus scientific libraries (NumPy, SciPy).
  • Solid grounding in probability, optimization, and deep learning fundamentals.
  • Demonstrated research impact through publications, open-source contributions, or released models.

Preferred Qualifications
  • Experience with atomistic simulations, molecular dynamics, or electronic-structure data.
  • Familiarity with probabilistic inference, MCMC, variational methods, or reinforcement learning for sampling and control.
  • Experience integrating physics-informed priors or energy-based models into deep architectures.
  • Knowledge of atomistic molecular datasets and benchmarks such as SPICE, OMol25, QCML, AIMNet2
  • Experience scaling models on HPC or distributed GPU infrastructure.
  • Strong technical communication across interdisciplinary teams.

What Success Looks Like
  • You develop models that both represent and generate molecular systems, and simulate their dynamics through learned sampling and reasoning.
  • Your architectures and algorithms become core components of Achira's foundation model platform.
  • You thrive in collaborative interdisciplinary environments.
  • You help define the next era of generative and simulation AI for the physical sciences.

Join Us
At Achira, we're teaching machines to understand and simulate the laws of nature - making matter itself generative, interpretable, and designable.
If you think deeply, build boldly, and dream in equations, tensors, and compute graphs, we want you on our team.
Eligibility
In compliance with United States federal law, all persons hired will be required to verify identity and eligibility to work in the United States and to provide required employment eligibility verification documentation upon hire.

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