@ireaml

PhD researcher working on energy materials at @ImpMaterials

 London
Joined July 2021
  • Tweets25
  • Following279
  • Followers162
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Point defects are often modelled at 0 K instead of the material synthesis or operating temperatures. But how accurate is this approximation? Explored with machine learning force fields in arxiv.org/abs/2412.16741 - @lonepair & Johan
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@ireaml's comprehensive study of pre-trained universal MLFFs for defect structure searching with ShakeNBreak is now published open-access here. Many useful takeaways and insights to challenges for MLFFs with defects! nature.com/articles/s41524-0…
Irea Mosquera@ireaml26 Jan 2024
Defect structure searching can be computationally expensive💸, especially for high-throughput studies or materials with complex PESs. Can we accelerate it with universal machine learning force fields? Explored in arxiv.org/abs/2401.12127 @Kavanagh_Sean_ @alexganose @lonepair
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Our comprehensive i̶n̶-̶h̶o̶u̶s̶e̶ defect modelling python package 𝙙𝙤𝙥𝙚𝙙 is now fully live!⚛️ 𝙙𝙤𝙥𝙚𝙙 implements the defect simulation workflow in an efficient and user-friendly, yet powerful and fully-flexible, manner. See 🧵 for features (1/n) doi.org/10.21105/joss.06433
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📢Two open positions in my group! Looking for a Postdoc or a PhD in computational materials chemistry? I have two open positions in my group at Aalborg University, Denmark. Postdoc: vacancies.aau.dk/scientific-… PhD: vacancies.aau.dk/phd-positio… Please share with anyone interested!
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Defect structure searching can be computationally expensive💸, especially for high-throughput studies or materials with complex PESs. Can we accelerate it with universal machine learning force fields? Explored in arxiv.org/abs/2401.12127 @Kavanagh_Sean_ @alexganose @lonepair
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Irea Mosquera retweeted
Chem Soc Rev@ChemSocRev18 Aug 2023
Don't miss this #OpenAccess Tutorial review by @ireaml, @lonepair, Seán Kavanagh, Johan Klarbring and Kasper Tolborg @ImpMaterials "Imperfections are not 0 K: free energy of point defects in crystals" Part of our Pioneering Investigators collection 🔗 rsc.li/3OxH2iz
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Defect calculations are often performed at 0 K - yet finite temperature effects can be important!🌡️ Explored in our Tutorial Review targeting the main contributions to defect free energies - with @Kavanagh_Sean_ @KasperTolborg Johan Klarbring & @lonepair arxiv.org/abs/2307.10451
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Materials design theme continues strong at @RoySocChem #MC16 - among many highlights on day 2 here’s @HamishY_Sci @kieslichgroup @ireaml 😀
A photo at the conference venue with large “UCD” letters, and three presenters with their title slides

ALT A photo at the conference venue with large “UCD” letters, and three presenters with their title slides

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Irea Mosquera retweeted
David Scanlon@scanlond814 Jul 2023
.@ireaml presenting a masterclass in how to model defects correctly using computational techniques at #MC16. @UCLChemistry @ImpMaterials @ucl_arc @lonepair @Kavanagh_Sean_ @tyc_london
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#PsikCecam23 An intense week of exciting science with many great people. Thanks to my co-organizers @MicheleCeriotti, Gabor Csanyi, and Lixin Sun.
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Irea Mosquera retweeted
Zhenzhu Li@Zhenzhu__Li24 Mar 2023
A great chance to come and join @ImpMaterials @tyc_london at Imperial College London to work on materials informatics. There are two new postdoctoral positions available in the @lonepair group! psi-k.net/jobs/postdoctoral-…! Feel free to contact!
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Finally online!🤩 @ireaml's tour de force on symmetry-breaking and energy-lowering reconstructions at defects across many materials/chemistries🧪 (missed by the standard supercell approach!!) You won't find this if you don't go looking! ➡️ ShakeNBreak🔍 nature.com/articles/s41524-0…
Seán Kavanagh@Kavanagh_Sean_22 Jul 2022
Standard defect calculations can give incorrect, metastable structures ❌ We saw this in every material looked at (Sb2Se3, TiO2, Si, CdTe, ZnO, GaAs, CeO2...), and tackle w/ a cheap + effective (>95%✅) PES search method🔍 @ireaml @lonepair @scanlond81 arxiv.org/abs/2207.09862
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Irea Mosquera retweeted
JOSS@JOSS_TheOJ1 Dec 2022
Just published in JOSS: 'ShakeNBreak: Navigating the defect configurational landscape' doi.org/10.21105/joss.04817

ShakeNBreak: Navigating the defect configurational landscape

Mosquera-Lois et al., (2022). ShakeNBreak: Navigating the defect configurational landscape. Journal of Open Source Software, 7(80), 4817, https://doi.org/10.21105/joss.04817

joss.theoj.org
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Another presentation, another GIF... My favourite thing about being in 2 groups is getting to do twice as many presentations! 🤥 Today's GIF from the @lonepair group meeting featured the ShakeNBreak CLI and its ease-of-use 👨‍💻 shakenbreak.readthedocs.io @ireaml @scanlond81
Seán Kavanagh@Kavanagh_Sean_23 Sep 2022
I had way too much fun messing around with PowerPoint while procrastinating making my slides for the @scanlond81 SMTG group meeting last week 😅 Getting the ground-state defect structure is important! shakenbreak.readthedocs.io/e… @ireaml @lonepair
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I had way too much fun messing around with PowerPoint while procrastinating making my slides for the @scanlond81 SMTG group meeting last week 😅 Getting the ground-state defect structure is important! shakenbreak.readthedocs.io/e… @ireaml @lonepair
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Code to implement available here: github.com/SMTG-UCL/ShakeNBr… Compatible with VASP, CASTEP, FHI-AIMs, Quantum Espresso and CP2K, and takes only one or two lines of code to run! 🏃 Docs and tutorials incoming! 👷
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Irea Mosquera retweeted
Aron@lonepair22 Jul 2022
The implication of this study is that a large fraction of the computational defect literature needs to be revisited. Bold work by @ireaml & @Kavanagh_Sean_
Seán Kavanagh@Kavanagh_Sean_22 Jul 2022
Standard defect calculations can give incorrect, metastable structures ❌ We saw this in every material looked at (Sb2Se3, TiO2, Si, CdTe, ZnO, GaAs, CeO2...), and tackle w/ a cheap + effective (>95%✅) PES search method🔍 @ireaml @lonepair @scanlond81 arxiv.org/abs/2207.09862
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Standard defect calculations can give incorrect, metastable structures ❌ We saw this in every material looked at (Sb2Se3, TiO2, Si, CdTe, ZnO, GaAs, CeO2...), and tackle w/ a cheap + effective (>95%✅) PES search method🔍 @ireaml @lonepair @scanlond81 arxiv.org/abs/2207.09862
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Irea Mosquera retweeted
Matter_CP@Matter_CP27 Aug 2021
.@ireaml & @Kavanagh_Sean emphasize the importance of identifying defect configurations in ab initio calculations! @scanlond81 @lonepair @UCLChemistry @ImpMaterials #MatterIssue26 Preview: bit.ly/3sPvGv2 @ACSEnergyLett Research Article: bit.ly/3zoXOre
In search of hidden defects by Irea Mosquera-Lois, Seán R. Kavanagh highlighting Rapid Recombination by Cadmium Vacancies in CdTe by A. Walsh, D.O. Scanlon et al., ACS Energy Letters

ALT In search of hidden defects by Irea Mosquera-Lois, Seán R. Kavanagh highlighting Rapid Recombination by Cadmium Vacancies in CdTe by A. Walsh, D.O. Scanlon et al., ACS Energy Letters

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