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Reducing overprediction of molecular crystal structures via threshold clustering
Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably, it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting the coalescence of potential energy minima, separ...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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National Academy of Sciences
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10266058/ https://www.ncbi.nlm.nih.gov/pubmed/37252993 http://dx.doi.org/10.1073/pnas.2300516120 |