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Ab initio metadynamics enables extracting free-energy landscapes having theaccuracy of first principles electronic structure methods. We introduce aninterface between the PLUMED code that computes free-energy landscapes andenhanced-sampling algorithms and the ASE module, which includes several abinitio electronic structure codes. The interface is validated with aLennard-Jones cluster free-energy landscape calculation by averaging multipleshort metadynamics trajectories. We use this interface and analysis to estimatethe free-energy landscape of Ag5 and Ag6 clusters at 10, 100 and 300 K with theradius of gyration and coordination number as collective variables, finding atmost tens of meV in error. Relative free-energy differences between the planarand non-planar isomers of both clusters decrease with temperature, in agreementwith previously proposed stabilization of non-planar isomers. Interestingly, wefind that Ag6 is the smallest silver cluster where entropic effects at roomtemperature boost the non planar isomer probability to a competing state. Thenew ASE-PLUMED interface enables simulating nanosystem electronic properties atmore realistic temperature-dependent conditions.

Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters