GASP: The Genetic Algorithm for Structure and Phase Prediction

The GASP code is contains a heuristic search algorithm to solve the atomic structure prediction problems. It includes most successful techniques described in the literature and a few important new ones. It can search for crystalline structures as well as those with periodicity in fewer than 3 dimensions. It is interfaced with a number of energy codes including GULP, VASP, and LAMMPS. This document describes the methodology behind the project as well as the practical aspects of the code’s implementation and use.

[1]  Alex Zunger,et al.  Global space-group optimization problem : Finding the stablest crystal structure without constraints , 2007 .

[2]  Nikolaus Hansen,et al.  USPEX - Evolutionary crystal structure prediction , 2006, Comput. Phys. Commun..

[3]  A. Oganov,et al.  Crystal Structure Prediction Using Evolutionary Approach , 2010 .

[4]  Ho,et al.  Molecular geometry optimization with a genetic algorithm. , 1995, Physical review letters.

[5]  A. Oganov,et al.  Crystal structure prediction using ab initio evolutionary techniques: principles and applications. , 2006, The Journal of chemical physics.

[6]  Matt Probert,et al.  A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction , 2006, cond-mat/0605066.

[7]  I. Křivý,et al.  A unified algorithm for determining the reduced (Niggli) cell , 1976 .

[8]  R. Hennig,et al.  Structure and stability prediction of compounds with evolutionary algorithms. , 2014, Topics in current chemistry.

[9]  Stefano Curtarolo,et al.  Data-Mining-Driven Quantum Mechanics for the Prediction of Structure , 2006 .

[10]  Timothy S Bush,et al.  Evolutionary programming techniques for predicting inorganic crystal structures , 1995 .

[11]  Richard G Hennig,et al.  A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

[12]  J. Gale,et al.  The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation , 1999 .

[13]  R. Johnston.  Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries , 2003 .