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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Summary: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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ISSN:1549-960X
1549-960X
DOI:10.1021/acs.jcim.5c00669