Source code and example input files for ASE-MC manuscript. "mc" containes the source code for the Monte Carlo library, jupyter contains an annotated workflow for ammonia on Pt-(111) with annotations, and "examples" contains all example scripts presented in the manuscript. A prerequisite for using the Monte Carlo library is that ASE is installed (see https://wiki.fysik.dtu.dk/ase/install.html). Also, the example scripts require MACE and MACE-MP0 which can be installed at https://github.com/ACEsuit/mace.
To install:
- Download this repository
- Open a terminal
- Go to this repository in the terminal
- Run at the command line "bash install.sh"
install.sh will find your installation of ASE and attempt to copy the contents of "mc" into ASE.