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Used to transform an adjacency matrix into an adjacency list. The adjacency list provides much faster access to the neighbours of a node. Arg

Calculates a sparse adjacency matrix by only considering distances within a certain cutoff. Uses a k-d tree to reach O(n log(N)) time complexi

Computes the average global similarity between two structures A and B. Args: localkernel(np.ndarray): NxM matrix of loca

Computes the REMatch similarity between two structures A and B. Args: localkernel(np.ndarray): NxM matrix of local simil

Calculates the inverse distance matrix A defined as: .. math:: A_{ij} = \\frac{1}{\lvert \mathbf{r}_i - \mathbf{r}_j \\rvert }

Can be used to query the location of a species combination in the the flattened output. Args: species(tuple): A tuple con

The total energy matrix. Each matrix element (i, j) corresponds to the total interaction energy in a system with atoms i and j.

Creates the Sine matrix for the given system. Args: system (:class:`ase.Atoms` | :class:`.System`): Input system. Return

Used to inquire the final number of features that this descriptor will have. Returns: int: Number of features for this de

Used to inquire the final number of features that this descriptor will have. Returns: int: Number of features for this de

Returns an atomic system and SOAP parameters which are ideal for most tests.

Returns an atomic system and SOAP parameters which are ideal for quickly testing the correctness of SOAP values with large l_max and the GTO basis

Returns an atomic system and SOAP parameters which are ideal for quickly testing the correctness of SOAP values with large l_max and the polynomia

Inverse of lattice matrix.