Defect Structure Searching – Irea Mosquera-Lois and Seán Kavanagh on ShakeNBreak

#10: Irea Mosquera-Lois and Seán Kavanagh join Arfon and Abby to discuss releasing software based on important research observations, earning a PhD, and building ShakeNBreak, a defect structure searching method that better identifies low-energy structures.

Irea is a PhD Student at Imperial College London. Seán is an Environmental Fellow at Harvard University.

You can follow Irea on GitHub @ireaml and X @ireaml. You can follow Seán on GitHub @kavanase, X @Kavanagh_Sean_, and at seankavanagh.com.

See the show notes: https://blog.joss.theoj.org/2024/05/josscast-10-defect-structure-searching

Episode highlights:

• [00:03:02] What is a viva? And earning a PhD
• [00:05:41] Defects in Materials and Their Impact
• [00:07:20] Understanding ShakeNBreak
• [00:09:32] Integration with Computational Tools
• [00:12:46] Benefits of Open Source Contribution
• [00:17:20] Discovering the Defect Configurational Issue
• [00:20:23] Peer Review and Publishing Software
• [00:22:41] Contribute to ShakeNBreak

Links:

• JOSS paper: https://joss.theoj.org/papers/10.21105/joss.04817
• ShakeNBreak repository: https://github.com/SMTG-Bham/ShakeNBreak
• Mosquera-Lois, I. & Kavanagh, S. R.; Walsh, A.; Scanlon, D. O. Identifying the Ground State Structures of Defects in Solids, npj Comput Mater 9, 25, 2023 https://www.nature.com/articles/s41524-023-00973-1
• Irea on (GitHub, Twitter/X)
• Seán on (GitHub, Twitter/X, website: seankavanagh.com)
• The Journal of Open Source Software (Twitter/X, blog)
• @arfon on (fosstodon, Linkedin, GitHub, website)
• @abbycabs on (Twitter/X, hachyderm, bsky, Linkedin, GitHub, website)
• Donate to JOSS

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