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MYTHOS: A Python Interface for Surface Crystal Structure Prediction of Organic Semiconductors
Emilio Lorini1, Karsten Walzer2, Martin Pfeiffer2
1Department of Industrial Chemistry, University of Bologna, Via Piero Gobetti, 85, 40129 Bologna, Italy.
None:
We introduce a new computational approach for predicting organic crystalline structures on flat surfaces, an essential step in designing and optimizing thin-film systems for electronic devices. Based on molecular mechanics and molecular dynamics simulations, and implemented in a user-friendly Python program, this method enables a sequential layer-by-layer analysis of crystalline formation, thus allowing to identify surface-induced polymorphs (SIPs) and to study the transition between surface and bulk structures. A validation against six diverse test cases demonstrated a good match with experimental crystalline parameters and arrangements, underscoring the reliability of the method in identifying the most relevant polymorphs for a given molecule.
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