Computational Chemistry Software Engineer

About the position

The SES AI Prometheus team (AI Research) is seeking versatile Computational Chemistry Software Engineers to enhance our computational and machine learning simulation workflows. This role involves developing, optimizing, and deploying molecular simulation packages and ML models across high-performance computing (HPC) and cloud environments. You'll work in close partnership with materials scientists to streamline density functional theory (DFT) calculations, molecular dynamic (MD) simulations, manage complex orchestration tasks, and ensure reproducibility and scalability of our software solutions. This is a remote position.

Responsibilities

• Develop, optimize, and maintain custom scripts or computational packages (e.g., in Python, Fortran, C++) to streamline molecular simulations and deploy AI models effectively.
• Design and implement optimized workflows for the deployment of molecular simulation packages across high-performance computing (HPC) environments and cloud platforms.
• Partner closely with scientists, engineers, and AI specialists, contributing to interdisciplinary projects and translating research requirements into efficient computational solutions.
• Maintain rigorous documentation standards for code, models, and deployment workflows, ensuring reproducibility and compliance with industry standards.
• Mentor scientists on best practices in software engineering, maintain rigorous documentation for code and deployment workflows, and uphold industry standards for reproducibility and compliance.

Requirements

• +3 years of computational chemistry software developer/engineer experiences
• Ph.D. or M.S. in Computer Science, Computational Chemistry, Chemical Engineering, Materials Science, or a related field, with a focus on molecular simulations.
• Proficiency in molecular dynamics packages (e.g., LAMMPS, GROMACS, CP2K, NAMD).
• Advanced programming skills in Python, Fortran, and C++, with expertise in software development and test-driven practices.
• Familiarity with GPU-accelerated DFT packages like GPU4PySCF and machine learning frameworks for molecular property prediction.
• Experience with software package deployment, optimization, and maintenance in HPC and cloud platforms.
• Knowledge of data analysis and visualization tools (e.g., NumPy, Pandas, Matplotlib), and skills in parallel computing, multi-threading, and optimizing software for performance on large datasets.
• Solid understanding of chemical interactions, thermodynamics, and statistical mechanics in molecular simulations.
• Strong communication skills, the ability to collaborate across disciplines, and a proactive, solution-oriented approach.

Nice-to-haves

• Experience with molecular modeling tools such as Gaussian, VASP, or Quantum ESPRESSO.
• Proven track record in managing and scaling computational simulations on distributed systems or clusters.
• Familiarity with machine learning frameworks and the integration of AI for molecular property prediction.

Benefits

• Company paid Health and Dental insurance (ability to add dependents)
• Global travel insurance for employees traveling while on business
• Company sponsored retirement plan with 100% vesting and up to 5% match.
• Life and AD&D Insurance
• Employee Assistance Program
• Six Paid Holidays, and one floating holiday per a quarter equivalent to 4 per calendar year
• 10 accrued vacation days per calendar year that increases with tenure.
• Bonus + Equity, based on position and eligibility requirements