The complex physics of glass-forming systems is controlled by the structure of the low-energy portions of their potential energy landscapes. Here we report that a modified metadynamics algorithm efficiently explores and samples low-energy regions of such high-dimensional landscapes. In the energy landscape for a model foam, our algorithm finds and descends meandering canyons in the landscape, which contain dense clusters of energy minima along their floors. Similar canyon structures in the energy landscapes of two model glass formers—hard sphere fluids and the Kob–Andersen glass—allow us to reach high densities and low energies, respectively. In the hard sphere system, fluid configurations are found to form continuous regions that cover the canyon floors up to densities well above the jamming transition. For the Kob–Andersen glass former, our technique samples low-energy states with modest computational effort, with the lowest energies found approaching the predicted Kauzmann limit.

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The complex physics of glass forming systems is controlled by the structure of the low energy portions of their potential energy landscapes. Here, we report that a modified metadynamics algorithm efficiently explores and samples low energy regions of such high-dimensional landscapes. In the energy landscape for a model foam, metadynamics finds and descends meandering 'canyons' in the landscape, which contain dense clusters of energy minima along their floors. Similar canyon structures in the energy landscapes of two model glass formers-hard sphere fluids and the Kob-Andersen glass-allow metadynamics to reach low energies. In the hard sphere system, fluid configurations are found to form continuous regions that cover the canyon floors, but only up to a volume fraction close to that predicted for kinetic arrest. For the Kob-Andersen glass former, metadynamics reaches the canyons' ends with modest computational effort; with the lowest energies found approaching the predicted Kauzmann limit.