Crystal structure prediction

Input

• Elements
• The number of atoms

Output

• Stable structure (global minimum)

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.

Look Ahead based on Quadratic Approximation (LAQA)

One of the selection-type algorithms.

Interface

CrySPY is interfaced with several structure optimizers:

• First-principles calculation
  • VASP
  • Quantum Espresso
  • OpenMX (CrySPY 0.9.0 or later)
• Interatomic potential
  • soiap
  • LAMMPS
• Other
  • ASE (CrySPY 1.2.0 or later)

At least one optimizer is required.

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