97 citations · 270 across the 4 of their papers we have counts for
4 papers
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…
Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnGe compounds
Claudia Mangold, Shunda Chen, Giuseppe Barbalinardo +7
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal pr…
Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study
Christian Carbogno, Joerg Behler, Karsten Reuter +1
Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In t…
Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory
Joerg Behler, Bernard Delley, Karsten Reuter +1
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-const…