MYTHOS: A Python Interface for Surface Crystal Structure Prediction of Organic Semiconductors

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...

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Bibliographic Details

Published in:	Journal of chemical information and modeling Vol. 65; no. 14; p. 7619
Main Authors:	Lorini, Emilio, Walzer, Karsten, Pfeiffer, Martin, Muccioli, Luca
Format:	Journal Article
Language:	English
Published:	United States 28.07.2025
Subjects:	Crystallization Molecular Dynamics Simulation Organic Chemicals - chemistry Semiconductors Software Surface Properties
ISSN:	1549-960X, 1549-960X
Online Access:	Get more information
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