Crystal structure prediction

Crystal structure prediction (CSP) is the calculation of the crystal structures of solids from first principles. Reliable methods of predicting the crystal structure of a compound, based only on its composition, has been a goal of the physical sciences since the 1950s.^[1] Computational methods employed include simulated annealing, evolutionary algorithms, distributed multipole analysis, random sampling, basin-hopping, data mining, density functional theory and molecular mechanics.^[2]