Searching algorithms

The following searching algorithms are available in CrySPY:

  • Random Search (RS)
  • Evolutionary Algorithm (EA)
  • Bayesian Optimization (BO)
  • Look Ahead based on Quadratic Approximation (LAQA)

In a nutshell

Random Search (RS)

Random.

Evolutionary Algorithm (EA)

EA for crystal structure prediction has been developed by Oganov's group .
We also employ EA in CrySPY, and support the following:

  • Selection methods
    • Tournament selection
    • Roulette selection
    • Elite selection
  • Evolutionary operations
    • Crossover
    • Permutation
    • Strain
  • etc.
    • Survival of the fittest
    • Dedupe structures in survival of the fittest

Bayesian Optimization (BO)

One of the selection-type algorithms.

fig_BO

Look Ahead based on Quadratic Approximation (LAQA)

One of the selection-type algorithms.

fig_LAQA

fig_LAQA