Transformations

The transformations package implements the Transformation half of MaterialsFramework's analyzer-transformation pattern. Each transformation takes a reference structure and generates a set of deformed or displaced structures for evaluation by a calculator.

Transformations are generally used indirectly through their paired Analyzer class, but can be used directly for custom workflows.

Available Transformations

Class	Module	Description
ANNNIStackingFaultTransformation	annni	Generate ANNNI stacking fault structures
BainDisplacementTransformation	bain	Generate Bain path structures
CTETransformation	cte	Prepare per-temperature MD tasks for coefficient of thermal expansion analysis
CubicElasticConstantsDeformationTransformation	cubic_elastic_constants	Deformations for cubic elastic constants
ElasticConstantsDeformationTransformation	elastic_constants	Deformations for general elastic tensor
EOSTransformation	eos	Volume-scaled structures for EOS fitting
FormationEnergyTransformation	formation_energy	Generate pure-element reference structures for formation energy
HSolubilityTransformation	h_solubility	Generate BCC octahedral/tetrahedral H interstitial structures
NEBTransformation	neb	Interpolate images between two endpoint structures
PhonopyDisplacementTransformation	phonopy	Displaced supercells for Phonopy
Phono3pyDisplacementTransformation	phono3py	Displaced supercells for Phono3py
SBETransformation	sbe	Generate slab, supercell, and vacancy structures for SBE
SurfaceTransformation	surface	Generate terminated, vacuum-padded surface slabs
USFETransformation	usfe	Generate rigidly displaced structures along BCC slip systems