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The increased computational and experimental interest in perovskite systemscomprising novel phases and reduced dimensionality has greatly expanded thesearch space for this class of materials. In similar fields, unified frameworksexist for the procedural generation and subsequent analysis of these complexcondensed matter systems. Given the relatively recent rise in popularity ofthese novel perovskite phases, such a framework has yet to be created. In thiswork, we introduce Pyrovskite, an open source software package to aid in boththe high-throughput and fine-grained generation, simulation, and subsequentanalysis of this expanded family of perovskite systems. Additionally weintroduce a new descriptor for octahedral distortions in systems including butnot limited to perovskites. This descriptor quantifies diagonal displacementsof the B-site cation in a BX$_6$ octahedral coordination environment, which hasbeen shown to contribute to increased Rashba-Dresselhaus splitting inperovskite systems.

Pyrovskite: A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems