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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| Autores principales: | , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Nature Portfolio
2025-10-01
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| Colección: | npj Computational Materials |
| Acceso en línea: | https://doi.org/10.1038/s41524-025-01825-w |
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