KLMC

Knowledge Led Master Code (KLMC) - a software package for structure prediction.

KLMC utilises massively parallel computer platforms and third-party computational chemistry software to perform stochastic sampling and systematic searches for local and global minima on energy landscapes.

KLMC enables to investigate diverse physical and chemical phenomena including prediction of atomic structure of nanoparticles, surface reconstructions of polar surfaces, and defect complexes. Automation within KLMC alleviates repetitive or mundane computational tasks or processes typically required in simple task farming, global optimisation routines such as basin hopping and genetic algorithms, and statistical sampling.

More information about KLMC can be found using the following link: click here

Various scripts to analyse the results from KLMC can be found on my GitHub account.