most citedA complete and continuous map of the Lattice Isometry Space for all 3-dimensional lattices

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cond-mat.mtrl-sci2021

Fast predictions of lattice energies by continuous isometry invariants of crystal structures

Jakob Ropers, Marco M Mosca, Olga Anosova +2

Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer ti…