• Lecture notes for R programming course (GFLSA, Kyoto University)

Click here to download notes. Click here and here to download datasets.

  • Bayesian optimization for the Br2 interatomic potential

This code accompanies Chapter 2 of the text Bayesian Optimisation 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. Click here to download code

This code was written in the R programming language. Simply copy and paste the code into the R interpreter. The R interpreter 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.