Images: The global minimum energy structure of a 38 atom Lennard-Jones cluster. On the right is a disconnectivity graph showing a visualization of the energy landscape. The competing low energy basins ...

Aalto University is where science and art meet technology and business. We shape a sustainable future by making research breakthroughs in and across our disciplines, sparking the game changers of ...

This repository contains an extension for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) that implements a quantum correction pair potential based on Feynman-Hibbs corrected ...

In recent years, the use of machine learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational complexity of traditional ...

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