Crystallography

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4 domain-specific abstractions whose origin domain is Crystallography.

• Fractional coordinates — Crystal coordinates expressing a point as coefficients of the unit-cell lattice basis.
• Rod group — One of the three-dimensional crystallographic line groups describing structures periodic along exactly one spatial direction.
• Structure Field Map — An empirical materials map that places compositionally comparable crystalline compounds in descriptor coordinates and uses the resulting structure-type fields as an interpretable classification and candidate-structure prior.
• Wyckoff positions — The symmetry-equivalence classes of points in a crystallographic space group, classified by conjugate site-symmetry subgroups and tabulated by multiplicity, letter and coordinate constraints.