Descriptor

acsf

Atom-Centered Symmetry Functions (ACSF) descriptor from DScribe.

[acsf]
r_cut        = 8.0
g2_params    = [[1, 1], [1, 2], [1, 3]]
g4_params    = [[1, 1, 1], [1, 2, 1], [1, 1, -1]]
pca          = True
n_components = 0.98

r_cut : float.

The smooth cutoff value in angstroms.

g2_params : list[list] | default = None.

A list of pairs of \(\eta\) and \(R_s\) parameters for \(G^2\) functions.

g3_params : list[list] | default = None.

A list of \(\kappa\) parameters for \(G^3\) functions.

g4_params : list[list] | default = None.

A list of triplets of \(\eta\), \(\zeta\) and \(\lambda\) parameters for \(G^4\) functions.

Note

Check out the ACSF.__init__ for more details.

vector_pooling : str | default = None.

Pooling across atoms: None (per-atom), mean, sum, or max.

pca : bool | default = False.

Apply PCA compression to the ACSF vector.

n_components : float | int | default = None.

Number of components to keep. Only used when pca is True.

Note

Check out the scikit-learn PCA for more details.