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20042026
most citedPoint defect modeling in materials: coupling ab initio and elasticity approaches

206 citations · 771 across the 22 of their papers we have counts for

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cond-mat.mtrl-sci2025

Agnostic calculation of atomic free energies with the descriptor density of states

Thomas D Swinburne, Clovis Lapointe, Mihai-Cosmin Marinica

We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages de…