Seán Kavanagh

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.…

Join us for "Computational Methods for Defects in Solids" – a workshop at Cambridge from 6-8 January 2027.

Defect modelling is advancing fast, from beyond-DFT methods, ML potentials and high-throughput searches, to global optimisation, dynamics and excited states...

We discuss burgeoning efforts to use data-driven and machine learning methods for defect simulations; in our contribution to the 100 Years of Point Defects special collection in MRS Bulletin

Plenty of challenges and opportunities alike!

w/@prashungorai @ArunKumarMK20
🔗👇

Honoured to be named a Wiley Research Hero (Open Science Advocacy)! 👨‍💻

Open access data, software, papers etc are transforming research, esp computational materials science.
Increasing recognition for community contributions will motivate young researchers to follow suit!👨‍💻📈

Defect simulations are notoriously sensitive to the many choices required 👨‍💻📊
In this Perspective, Alex Squires @lonepair @scanlond81 and I highlight best practices in calculating 𝘢𝘯𝘥 𝘳𝘦𝘱𝘰𝘳𝘵𝘪𝘯𝘨 point defect properties, hoping to establish guidelines for this field 🌟