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Crystal structure prediction
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<p>Crystal structure prediction (CSP) is the calculation of the <a href="/facts/Crystal_structure/bJ4bCeHd">crystal structures</a> of solids from <a href="/facts/First_principle/1kJp5tbC">first principles</a>. 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. Computational methods employed include <a href="/facts/Simulated_annealing/JCmHqd3t">simulated annealing</a>, <a href="/facts/Evolutionary_algorithm/bo7eHlcA">evolutionary algorithms</a>, <a href="/facts/Distributed_multipole_analysis/2m8bYAdu">distributed multipole analysis</a>, random sampling, <a href="/facts/Basin-hopping/M39l3VuH">basin-hopping</a>, <a href="/facts/Data_mining/AH53q5ac">data mining</a>, <a href="/facts/Density_functional_theory/wwz4Gqdg">density functional theory</a> and <a href="/facts/Molecular_mechanics/6wPpARWP">molecular mechanics</a>. </p>