jarvis.ai.descriptors.coulomb

Coulomb matrix for Atoms.

Refer to: 10.1103/PhysRevLett.108.058301

Functions

coulomb_matrix([atoms, max_dim])

Convert Atoms class to max_dim x max_dim matrix.

Module Contents

jarvis.ai.descriptors.coulomb.coulomb_matrix(atoms='', max_dim=100)

Convert Atoms class to max_dim x max_dim matrix.

Args:

atoms: atoms object

max_dim: maximum number of atoms=sqrt(max_dim)

Returns:

z: numpy array of 1 x max_dim dimension