surface_classify - v1.0.0

Publication Release

Release immediately prior to publication of 'Reactivity of single atom alloy nanoparticles: modelling the dehydrogenation of propane', running version able to reproduce figures.

Summary

This version contains

• NNP training files
• Source files and nanoparticle snapshots from Monte Carlo swap with molecular dynamics trajectories
• Python source files for:
  • Microkinetic modelling
  • Extracting surface dictionary entries from a single snapshot of an optimized nanoparticle
  • Dictionary comparison classifiers of surface sites
  • Unsupervised machine learning classifiers of surface sites
• Jupyter notebooks for post-analysis and creation of publication ready plots
• Unittests for Python source files

Other source files

To obtain the full Monte Carlo swap or Monte Carlo swap with molecular dynamics trajectory contact @FelixWodaczek or @RhysayBee.

- Jupyter Notebook
Published by FelixWodaczek over 2 years ago