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Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models
The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredict...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5134761/ https://www.ncbi.nlm.nih.gov/pubmed/27910837 http://dx.doi.org/10.1107/S2052520616015122 |