crystal

Crystallography: unit cells, atomic scattering factors and structure factors.

Functions

atomic_number(element)	Atomic number Z for an element symbol (case sensitive, e.g. "Ni").
atomic_weight(element)	Standard atomic weight (g/mol) for an element symbol (e.g. "Ni").
compute_structure_factors(crystal, ...[, ...])	Compute U_g over the full lookup box for one beam energy.
differentiable_ucg_lut(crystal, energy_kev, ...)	Assemble the U_g lookup table in torch, differentiable in the crystal.
wk_scattering_factor(z, g_wk, ul, voltage_kv)	Complex WK scattering amplitude, EMsoft FSCATT with accflg=.TRUE..
wk_scattering_factor_torch(z, g_wk, ul, ...)	Complex WK scattering amplitude in torch, differentiable in ul/g_wk.

Classes

AtomSite(element, position[, occupancy, ...])	One site of the asymmetric unit.
Crystal(a, b, c, alpha, beta, gamma, ...[, ...])	A crystal defined by its lattice, space group, and asymmetric unit.
StructureFactors(crystal, energy_kev, dmin, ...)	Structure factors of a crystal at one beam energy (inspectable stage).