Reducing overprediction of molecular crystal structures via threshold clustering.
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DOI: 10.1073/pnas.2300516120
Abstract: 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… read more here.
Keywords: reducing overprediction; crystal structures; overprediction; molecular crystal ... See more keywords