🚀 Mission Highlights

As a Computational Chemist Intern at Entalpic, you will work at the intersection of quantum chemistry, machine learning, and atomic-scale engineering. Your role centres on exploring surface chemistry using high-throughput DFT workflows and Machine Learning methods — investigating reaction pathways, molecular dynamics, and transition states — potentially combined with multi-scale approaches to bridge atomic-scale simulations with process-level behaviour.

You will contribute directly to Entalpic's core discovery pipeline within our science & engineering team (~25 persons), tackling real R&D challenges in atomic-scale manufacturing processes relevant to semiconductors, batteries, photovoltaics, and beyond.

✨ Role & Responsibilities

This position directly supports the company's mission of discovering materials and processes to optimize carbon-intensive industries. You will be responsible for:

• High-throughput DFT workflows — Design, run, and automate quantum mechanical simulations (surface adsorption, reaction pathways, transition states) using tools such as ASE, VASP, or CP2K, contributing to systematic, large-scale datasets.

• Surface & molecular modelling — Investigate surface reaction mechanisms, adsorption energies, and transition state geometries relevant to atomic layer processes.

• Multi-scale modelling — Bridge atomic-scale simulations with mesoscale process behaviour using Molecular Dynamics, Kinetic Monte Carlo (KMC), and QM/MM methods.

• Workflow agentification — Contribute to automating and orchestrating DFT pipelines within Entalpic's active learning framework, reducing human-in-the-loop bottlenecks and enabling faster iteration cycles. Automate the configuration of DFT parameters.

• ML model application & fine-tuning — Apply and fine-tune existing ML models (MLIPs, property predictors) on DFT-generated and experimental data; contribute to model validation and benchmarking against quantum mechanical references.

🤓 Expertise & Skills

• PhD student (preferred) or Master's student with substantial research experience in computational chemistry, materials science, chemical physics, or a closely related field.

• Strong background in quantum mechanics and DFT — hands-on experience with base simulation packages (VASP, Quantum ESPRESSO, CP2K, Orca, LAMMPS or equivalent).

• Experience with high-throughput computational workflows — familiarity with workflow managers (e.g. Atomate, JobFlow, AirFlow, AiiDA, Fireworks, ASE workflows) or scripting-based automation of DFT calculations.

• Familiarity with ML models applied to atomistic systems — knowledge of MLIPs (e.g. MACE, UMA, CHGNet) or molecular property prediction models is a strong asset; experience with fine-tuning or transfer learning on existing models is a plus.

• Proficiency in Python, Pytorch, Slurm (supercomputers) and version control (Git).

• Strong analytical skills, scientific rigour, and ability to work in a fast-paced startup environment.

• Excellent communication skills in English.

Bonuses:

• Experience with surface chemistry modelling (adsorption, reaction pathways, NEB calculations, MD).

• Familiarity with multi-scale simulation methods — particularly Kinetic Monte Carlo (KMC) or QM/MM

• Prior exposure to organometallic chemistry.

• Publications or conference contributions in computational chemistry or ML for materials.

📅 Recruitment Process

• Interview with the hiring manager

• Technical interview covering computational chemistry and machine learning

• Coding interview

• Final interview with the CSO

🏆 Compensation & Benefits

We are a no-nonsense startup, where we favor a sustainable culture promoting work-life balance and good compensation over football tables and free food. We offer:

• Competitive internship stipend + full reimbursement of your transport card

• A dynamic and flexible work environment: remote-friendly with a minimum of 3 days per week in our Paris offices (Station F)

• 1 paid day off per month

• Professional development opportunities: access to conferences and internal learning sessions

Entalpic is dedicated to equal opportunity employment and fosters an environment that is open and respectful of diversity. All applicants are encouraged to apply, even if you don't meet all the requirements above. If you have a passion for our mission and believe you can contribute, we want to hear from you.

ℹ️ Information

• Duration: 6 months

• Start: From September 2026

• Supervision: Daniel Speckhard and/or Richard Tran