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Machine learning based energy-free structure predictions of molecules, transition states, and solids
The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Conventionally, force-fields or ab initio methods determine structure through energy minimization, which is either approximate or computationally demanding. This accuracy/cos...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8298673/ https://www.ncbi.nlm.nih.gov/pubmed/34294693 http://dx.doi.org/10.1038/s41467-021-24525-7 |