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Computational Vasp Jobs (NOW HIRING)

Amat

AI Materials Research Engineer

Santa Clara, CA · On-site

$170K - $234K/yr

Process-performance modeling * Generative materials design * Apply computational ... Experience with simulation platforms such as VASP, Quantum Espresso, CP2K, LAMMPS, or GROMACS.

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How much do computational vasp jobs pay per hour?

As of Sep 3, 2026, the average hourly pay for computational vasp in the United States is $54.93, according to ZipRecruiter salary data. Most workers in this role earn between $46.88 and $73.56 per hour, depending on experience, location, and employer.

What is a computational VASP specialist?

A Computational VASP specialist is an expert who uses the Vienna Ab initio Simulation Package (VASP) for performing quantum mechanical simulations of materials at the atomic scale. VASP is a widely used software tool in computational physics, chemistry, and materials science for modeling and predicting the properties of solids, surfaces, and molecules. Specialists in this field typically have a strong background in computational methods, quantum mechanics, and materials modeling, and they often work in research, development, or academic settings.

What are the key skills and qualifications needed to thrive as a computational VASP specialist?

To thrive as a Computational VASP Specialist, you need a solid background in computational physics, materials science, or chemistry, often supported by an advanced degree and experience with first-principles calculations. Proficiency in using VASP software, Linux/Unix systems, scripting languages (like Python or Bash), and high-performance computing resources is crucial. Strong problem-solving skills, attention to detail, and effective communication are essential soft skills for this role. These competencies enable accurate simulations, efficient workflow management, and clear collaboration with interdisciplinary research teams.

What are some common challenges faced by professionals working with VASP in computational research roles?

Professionals using VASP (Vienna Ab initio Simulation Package) in computational research often face challenges such as optimizing calculation parameters for accuracy versus computational cost, managing large datasets from simulations, and ensuring reproducibility of results. Additionally, they frequently need to collaborate closely with experimental teams to validate findings and may spend significant time troubleshooting input files or convergence issues. Staying updated with the latest software updates and computational techniques is also important to maintain efficient workflows.

What is the difference between Computational Vasp vs Quantum Chemistry Software Developer?

AspectComputational VaspQuantum Chemistry Software Developer
Required CredentialsPhysics or materials science degree, experience with DFTChemistry or physics degree, programming skills in quantum chemistry
Work EnvironmentResearch labs, computational clustersResearch institutions, software development teams
Industry UsageMaterials science, condensed matter physicsPharmaceuticals, chemical research, academia

Computational Vasp focuses on simulating materials properties using density functional theory, primarily in materials science. Quantum Chemistry Software Developers create tools for molecular modeling and quantum calculations. While both roles involve quantum mechanics and programming, Vasp specialists typically work on materials simulations, whereas developers focus on software creation for quantum chemistry applications.

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Computational Vasp jobs near you
Infographic showing various Computational Vasp job openings in the United States as of August 2026, with employment types broken down into 71% Full Time, 26% Part Time, 1% Temporary, and 2% Contract. Highlights an 69% Physical, 2% Hybrid, and 29% Remote job distribution, with an average salary of $114,249 per year, or $54.9 per hour.

Postdoctoral Fellow - Atomistic Simulations and AI for Materials Design

Johns Hopkins University

Baltimore, MD • On-site

$48K - $66K/yr

Full-time

Re-posted 15 days ago

Johns Hopkins University rating

8.0

Company rating: 8.0 out of 10

Based on 71 frontline employees who took The Breakroom Quiz

190th of 628 rated colleges and universities

Job description

Description
The AtomGPTLab, led by Dr. Kamal Choudhary at Johns Hopkins University, invites applications for a Postdoctoral Fellow position in the fields of atomistic simulations, machine-learned force fields, and artificial intelligence (AI). The successful candidate will lead the development of a computational platform that unifies first-principles methods, classical molecular simulations, and cutting-edge AI techniques including graph neural networks (GNNs) and large language models (LLMs) to accelerate experimental design and discovery of novel materials.
The research spans quantum mechanics, statistical physics, and deep learning, and aims to enable AI-guided predictions of synthesizable and functional materials such as superconductors, catalysts, semiconductors, and energy-relevant compounds. The position is embedded in an interdisciplinary and collaborative environment with active interactions across experimental groups and national laboratories.
Qualifications
Basic Qualifications or Specialized Certifications
  • A PhD in Materials Science, Physics, Chemistry, Chemical Engineering, Computer Science, or a related field.
  • Demonstrated experience in one or more of the following: Density Functional Theory (DFT), machine-learned force fields (MLFF), graph neural networks (GNNs), or large language models (LLMs).

Extensive Knowledge In:
  • First-principles simulations with packages such as VASP, Quantum ESPRESSO, GPAW.
  • Machine-learned interatomic potentials (e.g., ALIGNN-FF).
  • Structure-property prediction using GNNs (e.g., ALIGNN,).
  • LLM fine-tuning and prompt engineering (e.g., HuggingFace, OpenAI, AtomGPT).

Working Knowledge Of:
  • Workflow tools (e.g.,JARVIS-Tools, ASE) and HPC environments.
  • Software development in Python, Git-based version control, and Conda packaging.
  • Data integration and surrogate modeling using experimental and computational datasets.
  • Interdisciplinary collaboration and mentoring of students or junior researchers.

Specific Duties & Responsibilities
  • Conduct high-throughput DFT calculations and manage large-scale materials datasets.
  • Develop GNN architectures for predicting materials properties from atomic graphs.
  • Train and deploy machine-learned force fields for MD simulations and rapid screening.
  • Fine-tune or pre-train LLMs for generation and analysis of materials structures, synthesis protocols, and characterization outputs.
  • Build pipelines for combining experimental and simulated data for inverse design.
  • Provide real-time computational feedback to experimental collaborators for synthesis and characterization.
  • Lead manuscript writing, conference presentations, and contributions to open-source repositories.
  • Mentor undergraduate and graduate students, and participate in grant proposal development.

Additional Opportunities
  • Collaborate as Co-PI on interdisciplinary proposals.
  • Engage with experimental groups, national labs, and industry partners.
  • Participate in the development of open cyberinfrastructure (e.g., AtomGPT.org).
  • Attend international conferences and contribute to global research communities.
  • Access to cutting-edge computing clusters and experimental characterization tools.

Application Instructions
Applicants should submit a curriculum vitae and three recent publications. Review of applications will begin in mid-August 2025.

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About Johns Hopkins University

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Gilman believed that teaching and research go hand in hand—that success in one depends on success in the other—and that a modern university must do both well. He also believed that sharing our knowledge and discoveries would help make the world a better place. In 145 years, we haven’t strayed from that vision. This is still a destination for excellent, ambitious scholars and a world leader in teaching and research. Distinguished professors mentor students in the arts and music, humanities, social and natural sciences, engineering, international studies, education, business, and the health professions. Those same faculty members, along with their colleagues at the university’s Applied Physics Laboratory, have made us the nation’s leader in federal research and development funding every year since 1979. That’s a fitting distinction for America’s first research university, a place that has revolutionized higher education in the U.S. and continues to bring knowledge and discoveries to the world.

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Colleges, universities, and professional schools

Company size

10,000+ Employees

Headquarters location

Baltimore, MD, US

Year founded

1876

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