From the 1 of 51 linked papers with an AI index.
29.3k citations · 55.1k across the 51 of their papers we have counts for
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Data-driven simulation and characterisation of gold nanoparticle melting
Claudio Zeni, Kevin Rossi, Theodore Pavloudis +4
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields,…
Compact atomic descriptors enable accurate predictions via linear models
Claudio Zeni, Kevin Rossi, Aldo Glielmo +1
We probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this fr…
Quantum ESPRESSO toward the exascale
Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà +12
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves,…