Example Notebooks

The following notebooks demonstrate several examples of using smol for various applications.

You simply look open a static notebook by clicking it’s link, or you can run the notebooks interactively on Binder.

Basic Examples

• Creating a basic cluster expansion

• Creating a cluster expansion with electrostatics

• Visualizing clusters

• Choosing site basis sets

• Running canonical Monte Carlo

• Running semigrand canonical Monte Carlo

• Running charge neutral semigrand canonical Monte Carlo

• Setting number of threads for OpenMP parallelization

Advanced Examples

• Preparing cluster expansion training data

• Centering training data in stage-wise fit with electrostatics

• Adding structures to a StructureWrangler in parallel

• Simulated annealing with point electrostatics

• Choosing Monte Carlo kernels and step types

• Wang-Landau sampling of an FCC Ising model

• Generating special quasirandom structures

• Solving for periodic ground-states

• Li-Mn-O DRX cluster expansion and sampling

More to come…