Senior / Principal Computational Materials Scientist (Xora Portfolio Company)

Xora Innovation; San Diego (CA); On-site; USD 140,000 - 190,000; Full time

Job summary

Elemynt is seeking two computational scientists to advance an AI-native materials platform for semiconductor manufacturing. You will choose methods, create workflows, run calculations, and validate predictions against fab data.

Responsibilities include modeling precursor chemistry, training MLIPs, performing MD simulations, and translating atomistic results to process outcomes for conformality and throughput. Strong Python and workflow automation are essential.

Qualifications

• PhD in chemistry, physics, materials science, chemical engineering, or closely related field.
• 5+ years of post-PhD industry experience in semiconductor materials/manufacturing or related software
• Demonstrated production use of DFT on semiconductor-relevant chemistry
• Hands-on experience with molecular dynamics and MLIP selection/validation
• Familiar with process simulation TCAD and translating atomistic results to process outcomes
• Strong Python and workflow automation skills
• Track record of predictions influencing decisions

Responsibilities

• Model precursor chemistry, surface reactions, and thin-film processes using DFT.
• Build/train MLIPs and deploy in MD and kinetic simulations.
• Run classical and reactive MD for nucleation, defects, interfaces, and plasma-surface interactions.
• Bridge atomistic results to continuum and process-level models to predict conformality and throughput.
• Design simulation campaigns for active-learning and generative models.
• Collaborate with customer process engineers to validate predictions against data.
• Establish reproducible, automated simulation infra and workflows.

Skills

Python

DFT

Workflow automation

ML for materials

Material modeling

Data analysis

Scientific communication

Education

PhD in chemistry/physics/materials science

Tools

LAMMPS

ReaxFF

VASP

Quantum ESPRESSO

ASE

pymatgen

AiiDA

FireWorks

Job description

ABOUT THE ROLE

Elemynt is building an AI-native platform for discovering and qualifying materials and precursors for advanced semiconductor manufacturing. We are hiring two computational scientists to leverage our physics-based simulation stack — from atomistic chemistry through process-scale behavior — to fuse it with machine-learned models in a way that shortens the path from candidate molecule to qualified process in semiconductor manufacturing. This is a hands-on technical role in a small team. You will pick the methods, build the workflows, run the calculations, and be accountable for whether the predictions hold up against fab data.

WHAT YOU WILL DO

• Model precursor chemistry, surface reactions, and thin-film growth and etch mechanisms using DFT (periodic and molecular) ranking pathways for ALD, ALE, CVD, and epitaxy processes.
• Build, train, and fine tune machine-learned interatomic potentials on DFT data and deploy them in large-scale MD and kinetic simulations.
• Run classical and reactive MD (LAMMPS, ReaxFF) for film nucleation, defect evolution, interface formation, and plasma-surface interaction.
• Bridge atomistic results into continuum and process-level models (for example; Sentaurus Process, Victory Process, custom kinetic Monte Carlo) to predict conformality, selectivity, throughput, and device-relevant film properties.
• Design simulation campaigns that feed active-learning and generative models - you will define what is computed, at what fidelity, and why.
• Work directly with customer process engineers at IDMs, foundries, OEMs, and materials suppliers to validate predictions against experimental and fab data.
• Establish reproducible, automated simulation infrastructure (workflow managers, HPC/cloud orchestration, data provenance).

WHAT WE ARE LOOKING FOR

Required

• PhD in chemistry, physics, materials science, chemical engineering, or a closely related field.
• 5+ years of post-PhD industry experience at a semiconductor IDM, foundry, equipment OEM, materials or precursor supplier, or an EDA / molecular-modeling software company.
• Demonstrated production use of DFT (VASP, Quantum ESPRESSO, CP2K, QuantumATK, Gaussian, ORCA, or equivalent) on semiconductor-relevant chemistry — deposition, etch, doping, interfaces, or defects.
• Hands-on experience with molecular dynamics, including force-field or MLIP selection, validation, and interpretation.
• Working familiarity with process simulation / TCAD (for example; Sentaurus, Victory, or equivalent) and an understanding of how atomistic results translate to process outcomes.
• Strong Python; comfortable building and automating workflows (ASE, pymatgen, AiiDA, FireWorks, or similar).
• Track record of predictions that changed an experimental or engineering decision.

Strongly preferred

• Experience training or fine-tuning MLIPs / universal potentials and knowing when they fail.
• Kinetic Monte Carlo or microkinetic modeling of surface processes.
• Exposure to plasma chemistry modeling (etch, PEALD).
• Publications or patents in ALD/ALE mechanism, precursor design, or process modeling.
• Prior work with customer-facing technical validation in a fab or supplier setting.
• Detailed knowledge of semiconductor manufacturing processes and materials.

What makes this different

• A founding-stage role shaping how AI and physics-based models are used in semiconductor materials R&D.
• You will see your predictions tested against real process data within weeks, not years.
• Freedom to choose methods and tools without legacy constraints.