SOAPify.distances

This submodules contaisn a collection of SOAP distances

Functions

SOAPdistance(x, y[, n])	the SOAP distance between two SOAP fingerprints
SOAPdistanceNormalized(x, y)	the SOAP distance between two normalized SOAP fingerprints The pre-normalized vectors should net some performace over the classic kernel
kernelSoap(x, y, n)	The SOAP Kernel with a variable power
simpleKernelSoap(x, y)	a simpler SOAP Kernel than KernelSoap(), power is always 1
simpleSOAPdistance(x, y)	a simpler SOAP distance than SOAPdistance(), power is always 1

SOAPify.distances.SOAPdistance(x, y, n=1)

the SOAP distance between two SOAP fingerprints

Parameters

• x (np.ndarray) – a SOAP fingerprint

• y (np.ndarray) – a SOAP fingerprint

• n (int) – the power to elevate the result of the kernel

Returns

the distance between the two fingerprints, between \(0\) and \(2\)

Return type

float

SOAPify.distances.SOAPdistanceNormalized(x, y)

the SOAP distance between two normalized SOAP fingerprints The pre-normalized vectors should net some performace over the classic kernel

Parameters

• x (np.ndarray) – a normalized SOAP fingerprint

• y (np.ndarray) – a normalized SOAP fingerprint

Returns

the distance between the two fingerprints, between \(0\) and \(2\)

Return type

float

SOAPify.distances.kernelSoap(x, y, n)

The SOAP Kernel with a variable power

Parameters

• x (np.ndarray) – a SOAP fingerprint

• y (np.ndarray) – a SOAP fingerprint

• n (int) – the power to elevate the result of the kernel

Returns

kernel value

Return type

float

SOAPify.distances.simpleKernelSoap(x, y)

a simpler SOAP Kernel than KernelSoap(), power is always 1

Parameters

• x (np.ndarray) – a SOAP fingerprint

• y (np.ndarray) – a SOAP fingerprint

Returns

kernel value

Return type

float

SOAPify.distances.simpleSOAPdistance(x, y)

a simpler SOAP distance than SOAPdistance(), power is always 1

Parameters

• x (np.ndarray) – a SOAP fingerprint

• y (np.ndarray) – a SOAP fingerprint

Returns

the distance between the two fingerprints, between \(0\) and \(2\)

Return type

float