most citedeT 2.0: An efficient open-source molecular electronic structure program

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eT 2.0: An efficient open-source molecular electronic structure program

Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34

The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…

physics.chem-ph2021

Chemistrees: data driven identification of reaction pathways via machine learning

Sander Roet, Christopher David Daub, Enrico Riccardi

We propose a supervised machine learning algorithm, decision trees, to analyze molecular dynamics output. The approach aims to identify the predominant geometric features which cor…