Irea Mosquera @ireaml
PhD researcher working on energy materials at @ImpMaterials London Joined July 2021-
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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
@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/s4152…
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
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.…
📢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-pos… PhD: vacancies.aau.dk/phd-positions/… Please share with anyone interested!
@Debmalya_UMN @prashungorai @Kavanagh_Sean_ @alexganose @lonepair We haven't tried defect clusters, but we expect the approach to also work for them! If targeting large/complex clusters, it might require more training configurations. There was a recent study about it: nature.com/articles/s4152…
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
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
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
Materials design theme continues strong at @RoySocChem #MC16 - among many highlights on day 2 here’s @HamishY_Sci @kieslichgroup @ireaml 😀
.@ireaml presenting a masterclass in how to model defects correctly using computational techniques at #MC16. @UCLChemistry @ImpMaterials @ucl_arc @lonepair @Kavanagh_Sean_ @tyc_london
#PsikCecam23 An intense week of exciting science with many great people. Thanks to my co-organizers @MicheleCeriotti, Gabor Csanyi, and Lixin Sun.
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/postdocto…! Feel free to contact!
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/s4152…
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
Just published in JOSS: 'ShakeNBreak: Navigating the defect configurational landscape' doi.org/10.21105/joss.…
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
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/en/latest/ @ireaml @lonepair
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/en/latest/ @ireaml @lonepair
Code to implement available here: github.com/SMTG-UCL/Shake… 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! 👷
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_
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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