PhD researcher working on energy materials at @ImpMaterials
London
Joined July 2021
- Tweets25
- Following279
- Followers162
- Likes154
Irea Mosquera retweeted
@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…
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
Irea Mosquera retweeted
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
Irea Mosquera retweeted
📢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!
Irea Mosquera retweeted
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
Irea Mosquera retweeted
Materials design theme continues strong at @RoySocChem #MC16 - among many highlights on day 2 here’s @HamishY_Sci @kieslichgroup @ireaml 😀
ALT A photo at the conference venue with large “UCD” letters, and three presenters with their title slides
Irea Mosquera retweeted
.@ireaml presenting a masterclass in how to model defects correctly using computational techniques at #MC16. @UCLChemistry @ImpMaterials @ucl_arc @lonepair @Kavanagh_Sean_ @tyc_london
Irea Mosquera retweeted
#PsikCecam23 An intense week of exciting science with many great people. Thanks to my co-organizers @MicheleCeriotti, Gabor Csanyi, and Lixin Sun.
Irea Mosquera retweeted
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!
Irea Mosquera retweeted
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…
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
Irea Mosquera retweeted
Just published in JOSS: 'ShakeNBreak: Navigating the defect configurational landscape' doi.org/10.21105/joss.04817
Irea Mosquera retweeted
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/e…
@ireaml @lonepair
Irea Mosquera retweeted
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
Irea Mosquera retweeted
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! 👷
Irea Mosquera retweeted
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
Irea Mosquera retweeted
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
Irea Mosquera retweeted
.@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
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
Irea Mosquera retweeted
Defect structures are hard to predict 😩
It's been a pleasure to supervise @ireaml's Msc project (with @scanlond81) on tackling this issue 👩🔬
Free access link to our @Matter_CP Preview on the importance of this behaviour for correct defect properties ➡️authors.elsevier.com/a/1dWm9…
In my group we try to champion independence, so here is an independent preview in matter authored by my talented MSc student Irea and supervised by my 2nd year PhD student @Kavanagh_Sean_: cell.com/matter/fulltext/S25… thanks to @CranfordMATTER for giving them the opportunity!
Irea Mosquera retweeted
In my group we try to champion independence, so here is an independent preview in matter authored by my talented MSc student Irea and supervised by my 2nd year PhD student @Kavanagh_Sean_: cell.com/matter/fulltext/S25… thanks to @CranfordMATTER for giving them the opportunity!
Irea Mosquera retweeted
📢¡Ya se conocen los galardonados con los @PremiosSusChem - Jóvenes Investigadores Químicos 2021!
- #Innova: FRANCISCO M. BAENA @FranBaena92
- #Futura: IREA MOSQUERA @ireaml
- #Investiga: MATEO SÁNCHEZ
¡Enhorabuena por vuestro excelente trabajo!
+Info👉bit.ly/36HjiCY
