Bayesian optimization for the Br2 interatomic potential (Br2_BO_code)
This code accompanies Chapter 2 of the text Bayesian Optimization for Materials Science (Springer, 2017). This code will calculate the expected improvement based upon a sample of Br-Br interatomic distances and the corresponding potential energies. 

This code was written in the R programming language. Simply copy and paste the code into the R command line interface. The R command line interface can be downloaded freely online (click here). The code is intended for the Windows version of R, and some minor modifications may be needed in order to run it in a Linux or Mac environment.

GAMMA source code 
Code and input files for simulating surface-assisted molecular self-assembly using the GAMMA method (Nat. Commun. 8, 2017, 14463).  Click here to download.

For instructions on use, please refer to the Readme file

Packwood Daniel,
Oct 11, 2017, 8:02 PM