A Genetic Algorithm for molecular structure optimization

Molecular geometry optimization with a genetic algorithm January 18, 1995, accepted for publication in Physical Review Letters

Nature, volume 376, number 6537, p.209 (20 July 1995) – John Maddox article written about the work

This work won Fastest Real Application award at Supercomputing '95



Atomistic models of materials provide accurate total energies. Practical applications, however, often require extremely long time scale simulations. Structural optimization of an atomic cluster requires a simulated annealing run whose length scales exponentially with the number of atoms in the cluster. Here, the 60 atom carbon buckyball is formed from random coordinates in our computer simulation.

How we do it

C20 intermediate structures
Some of the structures our algorithm generates for twenty carbon atoms (C20).
C20 low energy structures
The lowest energy C20 structure, found only when mutations are added.

Other applications

We have applied the physical cut-and- mating genetic algorithm to other systems, including point charges on a sphere (Thomson problem), lattice spin glass models in 2D and 3D, and Lennard-Jones clusters.