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physics.comp-ph2020
Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression
Behnam Parsaeifard, Daniele Tomerini, Deb Sankar De +1
Fingerprint distances, which measure the similarity of atomic environments, are commonly calculated from atomic environment fingerprint vectors. In this work we present the simplex…
physics.comp-ph2020★ 49 cited
An assessment of the structural resolution of various fingerprints commonly used in machine learning
Behnam Parsaeifard, Deb Sankar De, Anders S. Christensen +6
Atomic environment fingerprints are widely used in computational materials science, from machine learning potentials to the quantification of similarities between atomic configurat…