Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. Crystal structure prediction (CSP) is the calculation of the crystal structure of solids from first principles. Reliable methods of predicting the crystal structure of a compound, based only on its molecular structure, has been a goal of the physical sciences since the 1950s. Computational methods employed include simulated annealing, genetic algorithms, distributed multipole analysis, data mining, density functional theory and molecular mechanics.

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