Analyzers

The physics and derivations behind each property analyzer. See Usage for runnable examples, or API Reference for the full parameter list.

Topic	Description
ANNNI Stacking Faults	ANNNI-based intrinsic and extrinsic stacking fault energies
Bain Path	Energy along the FCC-to-BCC Bain transformation path
Coefficient of Thermal Expansion	Coefficient of thermal expansion from NPT-MD volume trends
Cubic Elastic Constants	Cubic elastic constants and derived moduli (B, G, E, ν)
Elastic Constants	Full elastic tensor and Voigt-Reuss-Hill averages
Equation of State	Equation-of-state curve fitting from E-V data
Formation Energy	Formation energy per atom
H-Solubility	Hydrogen insertion and solution energies
Nudged Elastic Band	Nudged elastic band minimum energy path and reaction barrier
Phonopy	Total/projected phonon DOS and thermal properties
Phono3py	Anharmonic force constants and lattice thermal conductivity
Surface Binding Energy	Surface binding energies, a first-principles proxy for sputtering resistance
Surface Energy	Slab surface energies for a given Miller index
USFE	Generalized stacking fault energy curves and unstable SFE