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

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Název: MYTHOS: A Python Interface for Surface Crystal Structure Prediction of Organic Semiconductors
Autoři: Emilio Lorini, Karsten Walzer, Martin Pfeiffer, Luca Muccioli
Rok vydání: 2025
Sbírka: Torrens University Australia: Figshare
Témata: Biophysics, Medicine, Cell Biology, Biotechnology, Infectious Diseases, Computational Biology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, new computational approach, molecular dynamics simulations, friendly python program, experimental crystalline parameters, python interface, molecular mechanics, crystalline formation, thus allowing, sequential layer, relevant polymorphs, organic semiconductors, optimizing thin, layer analysis, induced polymorphs, good match, given molecule, flat surfaces, film systems, essential step
Popis: 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.
Druh dokumentu: dataset
Jazyk: unknown
Relation: https://figshare.com/articles/dataset/MYTHOS_A_Python_Interface_for_Surface_Crystal_Structure_Prediction_of_Organic_Semiconductors/29525579
DOI: 10.1021/acs.jcim.5c00669.s002
Dostupnost: https://doi.org/10.1021/acs.jcim.5c00669.s002
Rights: CC BY-NC 4.0
Přístupové číslo: edsbas.C960E445
Databáze: BASE
Popis
Abstrakt: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.
DOI:10.1021/acs.jcim.5c00669.s002