Elastic Strain

Compute crystal-referenced elastic strain by mapping local environments to an ideal lattice.

Parameters

Parameter	Type	Default	Description
`latticeConstant`	`float`	—	Lattice constant a0. Required.
`crystalStructure`	`string`	`BCC`	Reference crystal structure type. Options: `FCC`, `BCC`, `HCP`, `SC`, `CUBIC_DIAMOND`, `HEX_DIAMOND`.
`caRatio`	`float`	`1.0`	c/a ratio for HCP and hexagonal crystals.
`pushForward`	`bool`	`false`	Push strain to the spatial frame.
`calcDeformationGradient`	`bool`	`true`	Compute deformation gradient `F`.
`calcStrainTensors`	`bool`	`true`	Compute strain tensors.
`identificationMode`	`string`	`PTM`	Structure identification mode. Options: `CNA`, `PTM`.
`rmsd`	`float`	`0.10`	RMSD cutoff for PTM classification.

Output

`{outputBase}_elastic_strain.msgpack`

type StrainTensor = [float, float, float, float, float, float];
type DeformationGradient = [float, float, float, float, float, float, float, float, float];

interface PerAtomProperties {
    id: int;
    volumetric_strain: float;
    strain_tensor?: StrainTensor;
    deformation_gradient?: DeformationGradient;
}

interface ElasticStrainOutput {
    main_listing: {
        average_volumetric_strain: float;
    };
    "per-atom-properties": PerAtomProperties[];
}

`{outputBase}_atoms.msgpack`

Grouped atoms by structure family for visualization and downstream context.

Elastic Strain

Parameters

Output

`{outputBase}_elastic_strain.msgpack`

`{outputBase}_atoms.msgpack`

See Also

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