Analyzers

The analysis package implements the Analyzer half of MaterialsFramework's analyzer-transformation pattern. Each analyzer accepts a calculator and a structure, then returns a dict of computed material properties.

Pattern

analyzer = SomeAnalyzer(calculator=calc)
results = analyzer.calculate(structure)

Internally, the analyzer uses a paired Transformation class to generate deformed or displaced structures, evaluates them with the calculator, and fits the results to extract properties.

Available Analyzers

Class	Module	Description
ANNNIStackingFaultAnalyzer	annni	ANNNI stacking fault energies
BainPathAnalyzer	bain	Bain FCC-to-BCC transformation path
CTEAnalyzer	cte	NPT-MD volumetric coefficient of thermal expansion
CubicElasticConstantsAnalyzer	cubic_elastic_constants	C11, C12, C44 for cubic cells
ElasticConstantsAnalyzer	elastic_constants	Full elastic tensor
EOSAnalyzer	eos	Equation of state fitting
FormationEnergyAnalyzer	formation_energy	Formation energy per atom
HSolubilityAnalyzer	h_solubility	H interstitial insertion energies and solution energy
NEBAnalyzer	neb	Nudged elastic band minimum energy path
PhonopyAnalyzer	phonopy	Total/projected phonon DOS and thermal properties
Phono3pyAnalyzer	phono3py	Lattice thermal conductivity
SBEAnalyzer	sbe	Surface binding energies (sputtering-resistance proxy)
SurfaceAnalyzer	surface	Slab surface energies
USFEAnalyzer	usfe	Generalized stacking fault curve and USFE