neighbormodels.interactions.compute_model_coefficients

compute_model_coefficients(interaction_signs_df: pandas.core.frame.DataFrame, neighbor_data: neighbormodels.neighbors.NeighborData) → pandas.core.frame.DataFrame

Computes the model coefficients by aggregating over the dot product of the neighbor counts and interaction signs.

Parameters:

• interaction_signs_df – A pandas DataFrame of the signs of the pairwise interactions.
• neighbor_data –

  A named tuple with three field names:

  data_frame

  A pandas DataFrame of neighbor counts aggregated over site-index pairs and separation distances.

  bins_data_frame

  A pandas DataFrame of neighbor distances mapped to unique bin intervals.

  structure

  A copy of the Structure object defining the crystal structure.

Returns:

A pandas DataFrame of the model coefficients.