ShakeNBreak: Navigating the defect configurational landscape

Python Roff Submitted 22 August 2022Published 01 December 2022

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Irea Mosquera-Lois (0000-0001-7651-0814), Seán R. Kavanagh (0000-0003-4577-9647), Aron Walsh (0000-0001-5460-7033), David O. Scanlon (0000-0001-9174-8601)


Mosquera-Lois et al., (2022). ShakeNBreak: Navigating the defect configurational landscape. Journal of Open Source Software, 7(80), 4817,

@article{Mosquera-Lois2022, doi = {10.21105/joss.04817}, url = {}, year = {2022}, publisher = {The Open Journal}, volume = {7}, number = {80}, pages = {4817}, author = {Irea Mosquera-Lois and Seán R. Kavanagh and Aron Walsh and David O. Scanlon}, title = {ShakeNBreak: Navigating the defect configurational landscape}, journal = {Journal of Open Source Software} }
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point defects structure searching symmetry breaking distortions semiconductors ab initio

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