AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

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The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

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