API Reference

Application domains

`matscipy.dislocation`	Tools for studying structure and movement of dislocations.
`matscipy.elasticity`	Computing elastic moduli of atomistic systems under small deformations.
`matscipy.electrochemistry`	Provides continuous 1D Poisson-Nernst-Planck system solver, sampling of discrete coordinate sets from continuum fields, steric correction for avoiding overlap of finite size species.
`matscipy.fracture_mechanics`	Calculation of continuum linear elastic displacement fields near crack tips, including support for anisotropy in the elastic response.
`matscipy.pressurecoupling`	Classes to be used with ASE in order to perform pressure relaxation and/or sliding simulations under pressure.

`matscipy.hydrogenate`
`matscipy.opls`

`matscipy.angle_distribution`	Compute a bond angle distributions.
`matscipy.atomic_strain`	Compute deformation gradient tensor and D^2_min measure for non-affine displacements.
`matscipy.deformation`	Tools related to homogeneously deformed volumes.
`matscipy.drift`
`matscipy.hessian_finite_differences`	Deprecated module.
`matscipy.neighbours`	Tools for computing and working with local topology of atomic structures.
`matscipy.numerical`	Numerical algorithms for force, stress, hessian, etc.
`matscipy.rings`
`matscipy.spatial_correlation_function`	Compute the spatial correlation of a given function.

`matscipy.calculators.calculator`
`matscipy.calculators.committee`	Implements the Committee (of Models) approach.
`matscipy.calculators.eam`	Implements the Embedded Atom Method
`matscipy.calculators.ewald`
`matscipy.calculators.fitting`	Helper routines for potential fitting
`matscipy.calculators.manybody`
`matscipy.calculators.mcfm`
`matscipy.calculators.pair_potential`
`matscipy.calculators.polydisperse`
`matscipy.calculators.supercell_calculator`	Run calculation on a supercell of the atomic structure.