ShakeNBreak: Navigating the defect configurational landscape. - Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon (J. Open Source Softw., 2022)

easyunfold: A Python package for unfolding electronic band structures. - Bonan Zhu; Seán R. Kavanagh; David O. Scanlon (J. Open Source Softw., 2024)

doped: Python toolkit for robust and repeatable charged defect supercell calculations. - Seán R. Kavanagh; Alexander G. Squires; Adair Nicolson; Irea Mosquera-Lois; Alex M. Ganose; Bonan Zhu; Katarina Brlec; Aron Walsh; David O. Scanlon (J. Open Source Softw., 2024)

High-performance training and inference for deep equivariant interatomic potentials. - Chuin Wei Tan; Marc L. Descoteaux; Mit Kotak; Gabriel de Miranda Nascimento; Seán R. Kavanagh; Laura Zichi; Menghang Wang; Aadit Saluja; Yizhong R. Hu; Tess E. Smidt; Anders Johansson; William C. Witt; et al. (CoRR, 2025)