Senior Crystal Structure Prediction Scientist

If you’ve spent the last few years modelling polymorphs, analysing lattice energies, and running periodic DFT calculations on organic crystals — this might be the role where your work actually shapes real pharmaceutical decisions.

We’re hiring for a venture-backed Irish scientific software company building advanced Crystal Structure Prediction (CSP) tools used by global pharma companies.

This is not drug discovery.

It’s not protein modelling.

It’s not docking.

It’s solid-state chemistry. Applied.

This role sits right at the centre of it — developing and refining CSP capabilities that influence real-world drug development programmes.

It’s not an academic postdoc. It’s industrial R&D with impact.

What you’ll be doing:

• Develop and refine crystal structure prediction methods for organic small molecules
• Apply periodic DFT to solid-state systems
• Investigate polymorph landscapes, lattice energetics, packing behaviour
• Study salts, co-crystals, hydrates and solvates
• Contribute directly to product-aligned R&D objectives

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• Work closely with senior scientific leadership on technically complex problems
• Occasionally support technical conversations with pharma partners

You’ll need to have:

• PhD (completed or near completion) in Chemistry, Materials Science, Physics or similar
• Hands-on experience in organic crystallography
• Proven experience in Crystal Structure Prediction (not adjacent — actual CSP work)
• Strong understanding of solid-state behaviour of small molecules
• Experience applying DFT to periodic systems
• Experience with at least one major DFT package (VASP, Quantum Espresso, ORCA, Turbomole, Gaussian or Psi4)
• Python capability and familiarity with Git

This role won’t suit:

• Protein crystallographers
• Protein–ligand or docking specialists
• Biochemical or enzymatic modelling profiles

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The Details:

• South Dublin – 4 days onsite
• €60,000 + 10% bonus
• Healthcare + pension
• Visa sponsorship available for the right candidate

Why this role?

• You’ll work directly with senior scientists
• You’ll see your modelling work used in real pharmaceutical programmes
• You’ll join a focused, serious solid-state team
• You’ll be paid competitively for early-career PhD level

If you’ve been deep in solid-state modelling, understand CSP properly, and want your research applied beyond academia — this could be your next move.

Apply or message for a confidential discussion.