Mission Highlights As a Scientific Software Developer at Entalpic, you will sit at the intersection of high-performance computing (HPC), quantum chemistry, and machine learning. You will- turning raw compute into the large-scale, high-quality computational datasets that power our discovery platform. You will own the data generation engine behind Entalpic's atomistic modelling: operating multiple HPC clusters in parallel, automatingindustrialising computational workflows (e.g., for DFT), and making it dramatically easier to launch, monitor, and interpret calculations at scale. You will work closely with computational chemists to take scientific workflows into production quality code. You will own the code and related documentation and execute these workflows on multiple HPC centers. Your role centres on using and developing software to execute these workflows autonomously and to build tools to make monitoring campaigns seamless and help include agents in the workflow to suggest recommendations. You will help executebuilding workflows to create datasets across the board - (organometallics, adslabs, slabs, charge densities, transition states, global-minimum configurations) - and partnering with ML scientists to translate that data into performant models. You will be a key contributor to Entalpic's core discovery pipeline, spanning surface chemistry, electronic & functional materials, and atomic-scale manufacturing processes (ALD, ALE, CVD) relevant to semiconductors, batteries, photovoltaics, and beyond. You will help with HPC applications, benchmarking, end of grant allocation reports, and publications. 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: Large-scale computational chemistry dataset generation: help build, execute and curate datasets across a broad chemical space: organometallics, adslabs, slabs, charge densities, transition states, and global-minimum configurations. Own data quality end-to-end. Workflow automation & agentification: Advance our DFTBuddy approach to automate the computational chemist's routine to help make it easier: making it easier to launch, babysit, visualise, and interpret DFT calculations. Harden remote workflows against SSH interruptions, SLURM walltime limits, runner restarts, and HPC cluster-specific issues quirks, reducing human-in-the-loop bottlenecks within our active-learning framework. Develop useful UI tools and agentic recommendations to help monitor and debug large-scale campaigns. Help build out our active learning framework so it can be deployed on HPCs. Data management: Lead the strategy for what to compute, at what fidelity, in what order, how to store it - balancing scientific value, compute budgets, and the needs of ML model development. Partner closely with ML scientists to design datasets adapted to the models they will train. Data management: Help ensure data is parsed and archived correctly using google cloud buckets, PostgreSQL and MongoDBPartner closely with ML scientists to design datasets adapted to the models they will train. Multi-cluster HPC operations: Operate several Execute large scale workflows on multiple HPC clusters simultaneously (e.g. Jean Zay, GENCI, LUMI, Leonardo, Adastra), including GPU-accelerated routinesDFT. Help with bBenchmarking and tune performance across CPU and AMD/NVIDIA different CPU and GPU architectures, and keep large campaigns running reliably.. Scientific & engineering leadership: Contribute to publications, and client-facing deliverables.; Mmanage compute grant applications and allocations, a document tooling; and engage with HPC support teams, industrial, and academic partners to keep our computational discoveries robust and experimentally grounded. Ensure our scientific workflows are accurately documented. Expertise & Skills 2+ years of industry or large-scale research-computing experience, with background in Scientific Software, HPC/Scientific Computing, Computational Chemistry/Physics, DevOps or IT System Admin work.. DFT & high-throughput expertise - solid grasp of the underlying physics and hands-on experience with simulation packages (VASP, CP2K, Orca, LAMMPS, or equivalent), including designing, running, and maintaining large-scale DFT campaigns with workflow managers (Jobflow, Atomate2, Custodian, ASE workflows, jobflow-remote). Real HPC operational depth - comfortable running jobs across multiple clusters, working with SLURM, remote job submission, GPU builds/benchmarking, and diagnosing job submission issues and bottlenecks.scaling and I/O bottlenecks. Software & data engineering skills - strong Python skills to develop autonomous workflows,; experience with databases and storage formats for scientific data (SQL, HDF5/parquet, object storage), reliability/recovery tooling, and version control (Git). Familiarity with ML for atomistic systems - MLIPs and/or property-prediction models; exposure to fine-tuning, transfer learning, or active learning is a strong asset. Agentic software skills - use skills and multiple agents to improve the software and documentation you output. Strong analytical skills, scientific rigour, and the ability to drive projects independently in a fast-paced startup environment. Excellent communication skills in English; ability to present complex results to both technical and non-technical audiences. Bonus Skills: Experience with running high throughput workflows and computational chemistry workflow tools (JobFlow, Atomate2, Jobflow-remote, Custodian) Computational Chemistry: experience with computational chemistry software like DFT, multi-scale / reaction modelling experience, - kMC, microkinetics, MD, meta-dynamics, QM/MM, or automated transition-state and reaction-network tools. Familiarity with surface chemistry in thin-film deposition (ALD, ALE, CVD) or precursor/organometallic chemistry. Experience writing and winning compute grant applications (GENCI, EuroHPC, and similar). Publications in computational chemistry, materials science, or ML for atomistic systems. Recruitment Process Interview with the hiring manager Technical interview about your previous experience 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: A competitive salary Equity (BSPCE), to reflect the value you bring to Entalpic and to foster a shared journey Comprehensive health insurance (Alan blue) French level paid leave and time-off work Dynamic work environment: strong preference for in-person collaboration at our Paris offices, with flexibility remote friendly status A relocation package and thorough visa support Professional development: access to conferences, internal learning sessions, and compute resources 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. ️ Information Location: Paris, France Start: As soon as possible Reporting to: Chief Science Officer (CSO)
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