mcpy

Get started

  • Installation
  • From a clean slab to an oxidation phase diagram

Diving deeper

  • Cells
  • Ensembles
  • Calibrating species_radii
  • Moves
  • Simulating molecular adsorbates
  • Building phase diagrams from GCMC output
  • GCMC acceptance: the de Broglie particle count

Tutorials

  • Cluster install: IQTC portal (mcpy + Alchemi on Ubuntu GPU nodes)

Examples

  • Examples
  • Notebooks

API reference

  • Ensembles
  • Moves
  • Cells
  • Calculators
  • Utilities

Reference

  • Glossary
  • Bibliography
mcpy
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