Accurate machine learning interatomic potentials for polyacene molecular crystals: application to single molecule host-guest systems

Abstract Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce. Here, we develop a general MLIP by leveraging the gr...

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Hlavní autoři:	Burak Gurlek, Shubham Sharma, Paolo Lazzaroni, Angel Rubio, Mariana Rossi
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	Nature Portfolio 2025-10-01
Edice:	npj Computational Materials
On-line přístup:	https://doi.org/10.1038/s41524-025-01825-w
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