gblearn.elements¶
Crystal definitions and SOAP vector calculations for simple elements.
Functions
atoms(element) |
Returns a quippy.Atoms structure for the given element, using the tabulated lattice parameters. |
pissnnl(element[, lmax, nmax, rcut, sigma, …]) |
Computes the \(P\) matrix for the given element. |
shells(element[, n, rcut]) |
Returns the neighbor shells for the specified element. |
API Documentation¶
Crystal definitions and SOAP vector calculations for simple elements.
-
gblearn.elements.atoms(element)[source] Returns a
quippy.Atomsstructure for the given element, using the tabulated lattice parameters.Parameters: element (str) – name of the element.
-
gblearn.elements.elements= {‘Ni’: (‘fcc’, 3.52, 28, [0]), ‘Mg’: (‘hcp’, 3.21, 12, [0, 1]), ‘Cr’: (‘bcc’, 2.91, 24, [0, 1])} dict – keys are element names, values are a tuple of (str lattice, float lattice parameter, int element number, list basis indices).
-
gblearn.elements.pissnnl(element, lmax=12, nmax=12, rcut=6.0, sigma=0.5, trans_width=0.5)[source] Computes the \(P\) matrix for the given element.
Parameters: - element (str) – name of the element.
- nmax (int) – bandwidth limits for the SOAP descriptor radial basis functions.
- lmax (int) – bandwidth limits for the SOAP descriptor spherical harmonics.
- rcut (float) – local environment finite cutoff parameter.
- sigma (float) – width parameter for the Gaussians on each atom.
- trans_width (float) – distance over which the coefficients in the radial functions are smoothly transitioned to zero.