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Seán Kavanagh @kavanaghsean.bsky.social · 8d

Nice!

Seán Kavanagh @kavanaghsean.bsky.social · 9d

Yes!
Doped and ShakeNBreak manage other parts of the defect workflow, such as defect enumeration, symmetry, thermodynamics etc, along with input file generation and calc parsing - e.g. doped has been used with AiiDA, atomate2, quacc etc, so they are complimentary to its functionality!

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Seán Kavanagh @kavanaghsean.bsky.social · 9d

We briefly mention the development of workflow tools and high throughput studies as one of the motivating factors for better reproducibility and established guidelines, but don't go into more detail on their use as we're not the experts there!

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Seán Kavanagh @kavanaghsean.bsky.social · 9d

Thanks Janine!

Yes absolutely, workflow tools should definitely be able to help for reproducibility and throughput here. I think defects are a challenge to workflow tools given the many steps and complexities, but definitely still doable

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Seán Kavanagh @kavanaghsean.bsky.social · 9d

Led by @agsquires.bsky.social with myself, @aronwalsh.github.io & @scanlond81.bsky.social

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Seán Kavanagh @kavanaghsean.bsky.social · 9d

Defect calculations have many pitfalls and key considerations for achieving good accuracy 🎯

In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊

chemrxiv.org/engage/chemr...

Guidelines for robust and reproducible point defect simulations in crystals

Many physical properties of functional materials are governed by their impurities rather than their bulk characteristics. Defects in crystals can activate electronic and ionic conductivity, create act...

chemrxiv.org

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Reposted by Seán Kavanagh

Alex Squires @agsquires.bsky.social · Mar 13

Very gracious for David to let me off the leash on this one. Kick-started an agyrodite obsession (though I may be a bit late to the party on this one)

scanlond81.bsky.social @scanlond81.bsky.social · Mar 13

@agsquires.bsky.social has just published this lovely work with wolfgang zeier! pubs.acs.org/doi/10.1021/... @uobchemistry.bsky.social

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Seán Kavanagh @kavanaghsean.bsky.social · 23d

The Dept of Chemistry at the University of Cambridge is hiring for an Assistant Professor in Theoretical Chemistry!

www.ch.cam.ac.uk/job/52637

University Assistant Professor | Yusuf Hamied Department of Chemistry

Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up in October 2026 (or earlier, by agreement). The successful a...

www.ch.cam.ac.uk

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Reposted by Seán Kavanagh

IOP Publishing @ioppublishing.bsky.social · Sep 1

JPhys Energy proudly presents the 2025 Emerging Leaders Collection, a showcase of groundbreaking research from early-career scientists shaping the future of energy.

Explore the collection and meet this year’s winners: ow.ly/74fs50WP55y

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Seán Kavanagh @kavanaghsean.bsky.social · 25d

Thanks Andrew!!

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Seán Kavanagh @kavanaghsean.bsky.social · 25d

Thanks very much David! Tried to run into you at Psi-k to say hello but didn't get to!

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Seán Kavanagh @kavanaghsean.bsky.social · 27d

Certainly not news to anyone who knows me 😅
But please share with prospective students! 🙌

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Seán Kavanagh @kavanaghsean.bsky.social · 27d

I am incredibly grateful for the support of my mentors, collaborators, friends and colleagues over the past few years – too many to tag, beyond the main ones:
@scanlond81.bsky.social @aronwalsh.github.io @boriskozinsky 🙌

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Seán Kavanagh @kavanaghsean.bsky.social · 27d

sam-lab.net (Please share!)
Our lab – the Simulation of Advanced Materials (SAM) Lab – will use state-of-the-art computational methods to design and develop next-generation materials; primarily targeting energy applications ⚡️

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Seán Kavanagh @kavanaghsean.bsky.social · 27d

I will be joining the University of Cambridge as an Assistant Professor in the Yusuf Hamied Department of Chemistry! 🧪🎉

𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️

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Seán Kavanagh @kavanaghsean.bsky.social · Sep 8

...more recently 𝗡𝗲𝗾𝘂𝗜𝗣 & 𝗔𝗹𝗹𝗲𝗴𝗿𝗼 (nequip.readthedocs.io), using foundation models we have been training with the accelerated infrastructure, now on Matbench Discovery: matbench-discovery.materialsproject.org

This link will take you to a page that’s not on LinkedIn

lnkd.in

Seán Kavanagh @kavanaghsean.bsky.social · Sep 8

This work made heavy use of 𝗱𝗼𝗽𝗲𝗱 (defect simulation package – lnkd.in/eU4pggmg), 𝗠𝗔𝗖𝗘 (MLIP – lnkd.in/eHBXxhxV), some 𝗦𝗵𝗮𝗸𝗲𝗡𝗕𝗿𝗲𝗮𝗸 (defect structure-searching – lnkd.in/earFF_sX) and...

This link will take you to a page that’s not on LinkedIn

lnkd.in

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Seán Kavanagh @kavanaghsean.bsky.social · Sep 8

Thank you for the feature IOP Publishing!

I'm honoured to be included in the Emerging Leaders collection.
Article Link: (identifying split vacancy defects with electrostatics, DFT & MLIPs): lnkd.in/eEdrB2pk

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Seán Kavanagh @kavanaghsean.bsky.social · Jul 15

Have a read if you're interested!

Seán Kavanagh @kavanaghsean.bsky.social · Jul 15

I think this shows exciting potential for MLFFs in defect modelling, but with caveats... they fail dramatically for non-fully-ionised charge states where localisation matters! They work here due to the enormous configuration space but with relatively simple underlying energetics

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Seán Kavanagh @kavanaghsean.bsky.social · Jul 15

This allows an efficient tiered screening; scanning 𝘢𝘭𝘭 compounds in the ICSD & Materials Project database for split cation vacancies

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Seán Kavanagh @kavanaghsean.bsky.social · Jul 15

Indeed, due to the relatively simple underlying energetics (primarily electrostatics and strain), this problem is well-suited to MLIPs. I find that foundation models (MACE, NequIP, Allegro -- stayed tuned for the latter!) successfully predict split vacancy formation in most cases

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Seán Kavanagh @kavanaghsean.bsky.social · Jul 15

We can't just enumerate all potential split vacancy configurations; the search space is enormous (>1000s of candidate geometries per defect). I find instead that electrostatic models can greatly reduce this space, as electrostatics dominate energetics for these 'stoichiometry-conserving' complexes

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Seán Kavanagh @kavanaghsean.bsky.social · Jul 15

Unfortunately, they are very challenging to identify with current defect structure-searching methods (e.g. 𝗦𝗵𝗮𝗸𝗲𝗡𝗕𝗿𝗲𝗮𝗸) due to their 'non-local' nature, as most of these methods employ some form of 'local' structure searching techniques

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Seán Kavanagh @kavanaghsean.bsky.social · Jul 15

Vacancy defects can sometimes transform to split-vacancies, with dramatic changes in energy & behaviour, e.g. in Ga₂O₃ as discovered by Joel Varley. They have only been witnessed in a handful of cases – are they inherently rare or have we just not had the tools to find them?

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