ASE-MC_ESI

June 24, 2025 ยท View on GitHub

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:

  1. Download this repository
  2. Open a terminal
  3. Go to this repository in the terminal
  4. 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.