Transform

class colabfit.tools.transformations.BaseTransform(tform)

A Transform is used for processing raw data before loading it into a Dataset. For example for things like subtracting off a reference energy or extracting the 6-component version of the cauchy stress from a 3x3 matrix.

class colabfit.tools.transformations.SubtractDivide(sub, div)

Adds a scalar to the data, then divides by a scalar

class colabfit.tools.transformations.PerAtomEnergies

Divides the energy by the number of atoms

class colabfit.tools.transformations.ReshapeForces

Reshapes forces into an (N, 3) matrix

class colabfit.tools.transformations.Sequential(*args)

An object used for defining a chain of Transformations to be performed sequentially. For example:

Sequential(
    PerAtomEnergies(),
    SubtractDivide(sub=<reference_energy>, div=1)
)