Benchmarking universal machine learning interatomic potentials for supported nanoparticles: decoupling energy accuracy from structural exploration
Abstract Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy configurations and molecular dynamics simulations at finite...
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| Principais autores: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Portfolio
2026-04-01
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| coleção: | npj Computational Materials |
| Acesso em linha: | https://doi.org/10.1038/s41524-026-02043-8 |
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