atomic_density

Gaussian descriptor class.

class AtomicDensity(params: Parameters | None = None)[source]

Bases: Descriptor

Class for calculation and parsing of Gaussian descriptors.

Parameters:

parameters (mala.common.parameters.Parameters) – Parameters object used to create this object.

static backconvert_units(array, out_units)[source]

Convert the units of a Gaussian descriptor.

Since these do not really have units this function does nothing yet.

Parameters:

  • array (numpy.array) – Data in MALA units.

  • out_units (string) – Desired units of output array.

Returns:

converted_array – Data in out_units.

Return type:

numpy.array

static convert_units(array, in_units='None')[source]

Convert the units of a Gaussian descriptor.

Since these do not really have units this function does nothing yet.

Parameters:

  • array (numpy.array) – Data for which the units should be converted.

  • in_units (string) – Units of array.

Returns:

converted_array – Data in MALA units.

Return type:

numpy.array

static get_optimal_sigma(voxel)[source]

Calculate the optimal width of the Gaussians based on the grid voxel.

Parameters:

voxel (ase.Cell) – An ASE Cell object characterizing the voxel.

Returns:

optimal_sigma – The optimal sigma value.

Return type:

float

property data_name

Get a string that describes the target (for e.g. metadata).