Introducing k-point parallelism into VASP. - Asimina Maniopoulou; Erlend R. M. Davidson; Ricardo Grau-Crespo; Aron Walsh; Ian J. Bush; C. Richard A. Catlow; Scott M. Woodley (Comput. Phys. Commun., 2012)

Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds. - John Buckeridge; David O. Scanlon; Aron Walsh; C. Richard A. Catlow (Comput. Phys. Commun., 2014)

SMACT: Semiconducting Materials by Analogy and Chemical Theory. - Daniel W. Davies; Keith T. Butler; Adam J. Jackson; Jonathan Skelton; Kazuki Morita; Aron Walsh (J. Open Source Softw., 2019)

CarrierCapture.jl: Anharmonic Carrier Capture. - Sunghyun Kim 002; Samantha Hood; Puck van Gerwen; Lucy D. Whalley; Aron Walsh (J. Open Source Softw., 2020)

UnlockNN: Uncertainty quantification for neural network models of chemical systems. - Alexander Moriarty; Kazuki Morita; Keith T. Butler; Aron Walsh (J. Open Source Softw., 2022)

Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations. - Shanshan Wang; Menglin Huang; Yu-Ning Wu; Weibin Chu; Jin Zhao; Aron Walsh; Xin-Gao Gong; Suhuai Wei; Shiyou Chen (Nat. Comput. Sci., 2022)

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

Multi-Objective Quality-Diversity for Crystal Structure Prediction. - Hannah Janmohamed; Marta Wolinska; Shikha Surana; Thomas Pierrot; Aron Walsh; Antoine Cully (GECCO, 2024)

Illuminating the property space in crystal structure prediction using Quality-Diversity algorithms. - Marta Wolinska; Aron Walsh; Antoine Cully (CoRR, 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)