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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-ph2019
Finding reaction pathways with optimal atomic index mappings
Deb Sankar De, Marco Krummenacher, Bastian Schaefer +1
Finding complex reaction and transformation pathways, involving many intermediate states, is in general not possible on the DFT level with existing simulation methods due to the ve…