Convex hull#

Utilities to obtain minimum energies per composition and the convex hull.

get_hull(wrangler, max_iter_id=None)[source]#

Get the compositions convex hull at zero Kelvin.

Note

Oxidation states are not distinguished when computing hulls for determining hull convergence.

Parameters:

  • wrangler (CeDataWrangler) – A CeDataWangler object storing the structure data.

  • max_iter_id (int) – optional Maximum iteration index included in the energy comparison. If none given, will read existing maximum iteration number.

Returns:

Elemental compositions (Composition objects accounting for only the amount of each element instead of species) as keys, energy per site and structure as values.

Return type:

dict

get_min_energy_structures_by_composition(wrangler, max_iter_id=None)[source]#

Get the minimum energy and its corresponding structure at each composition.

This function provides quick tools to compare minimum DFT energies.

Note

Oxidation states are not distinguished when computing minimum energies for determining hull convergence.

Parameters:

  • wrangler (CeDataWrangler) – A CeDataWangler object storing the structure data.

  • max_iter_id (int) – optional Maximum iteration index included in the energy comparison. If none given, will read existing maximum iteration number.

Returns:

Elemental compositions (Composition objects accounting for only the amount of each element instead of species) as keys, energy per site and structure as values.

Return type:

defaultdict