Author

A. M. Tehrani

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Preprint Jul 2026

Learning Lattice Parameters from Powder X-Ray Diffraction Data Using Invariants

This work constructs an invariant representation of the reciprocal lattice that is independent of primitive cell convention, based on the bispectrum--a descriptor built from spherical harmonic projections of lattice points that could serve more broadly as a geometry-aware target for other crystallographic machine learn...

E. Hofgard, Kyucheol Min, Nofit Segal et al. · 1 citation

Preprint Jul 2026

Reconstructing local environments from concise atomistic representations

This work investigates the inverse problem of recovering atomic structures from local invariant descriptors, and shows that accurate reconstructions can be obtained from remarkably compact descriptors of different correlation orders, each comprising only a few tens of features.

Jigyasa Nigam, T. Phung, Ameya Daigavane et al. · 1 citation