Class for generating a partial power spectrum from Smooth Overlap of Atomic Orbitals (SOAP). This implementation uses real (tesseral) spherical

Implementation of Atom-Centered Symmetry Functions. Notice that the species of the central atom is not encoded in the output, only the surrou

Implementation of the Many-body tensor representation. You can use this descriptor for finite and periodic systems. When dealing with periodi

Calculates the zero padded Coulomb matrix. The Coulomb matrix is defined as: C_ij = 0.5 Zi**exponent, when i = j = (Zi*Zj)/

Calculates an Ewald sum matrix for the a given system. Each entry M_ij of the Ewald sum matrix will contain the Coulomb energy between a

Used to compute a global similarity of structures based on the average similarity of local atomic environments in the structure. More precisely,

Used to compute a global similarity of structures based on the regularized-entropy match (REMatch) kernel of local atomic environments in the

Represents atomic systems that are used internally by the package. Inherits from the ase.Atoms class, but adds the possibility to cache variou

Calculates the zero padded Sine matrix for different systems. The Sine matrix is defined as: Cij = 0.5 Zi**exponent | i = j

Implementation of the Local Many-body tensor representation. You can use this descriptor for finite and periodic systems. When dealing w

Shortcut for implementing the fingerprint descriptor by Valle and Oganov for using MBTR. Automatically uses the right weighting and normalizes the

A lattice object. Essentially a matrix with conversion matrices. In general, it is assumed that length units are in Angstroms and angles are

Helper class to determine the pybind11 include path The purpose of this class is to postpone importing pybind11 until it is actually installed

A simple feed-forward network with one hidden layer, randomly initialized weights, sigmoid activation and a linear output layer.

A factory for creating NaCl (B1, Rocksalt) lattices.

* Implementation for the performance-critical parts of ACSF. */

* For calculating pairwise distances using a cell list. */

* Coulomb matrix descriptor. */

* Descriptor base class. */

An abstract base class for all descriptors.

* Base class for global descriptors. */

An abstract base class for all global descriptors.

* Base class for local descriptors. */

An abstract base class for all local descriptors.

A common base class for two-body matrix-like descriptors.

An abstract base class for all kernels that use the similarity of local atomic environments to compute a global similarity measure.

* Implementation for the performance-critical parts of MBTR. */

* SOAP descriptor with GTO radial basis. */

* SOAP descriptor with polynomial radial basis. */