LAUSR

Significance The problem of predicting molecular crystalline hydrates through crystal structure prediction (CSP) is a significant challenge due to the range of possible stoichiometric and nonstoichiometric water contents and the large number of degrees of freedom that need to be considered during the crystal structure search. The algorithm introduced here represents an advance in this area that allows for quick and efficient mapping and prediction of hydrate crystal structures from an anhydrous framework without requiring a priori specification of the water content. Overall, this approach can serve as a computationally inexpensive tool to complement standard CSP for uncovering stable hydrate structures.