FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations
Abstract Machine Learning (ML) potentials can be used for the construction of potential energy surfaces (PES) to avoid computationally expensive ab initio methods. However, many such applications still require a significant number of first-principles calculations to train the ML model, prior to use....
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Portfolio
2025-12-01
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| coleção: | npj Computational Materials |
| Acesso em linha: | https://doi.org/10.1038/s41524-025-01897-8 |
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