What have metal nanoclusters and #proteins in common? Structural transitions that are hard to simulate! #MachineLearning #collectiveVariables enable computing free energy landscape, transition rates, and non-equilibrium behaviour. @AntTinti @IOPscience 👇 iopscience.iop.org/article/10.108…

We applied a metadynamics enhanced sampling technique and DAENN/DeepCV (our in-house developed machine learning library) to learn reaction coordinates of the reaction evolution of water oxidation on (001)-WO3 surface. #metadynamics #collectivevariables

Good morning from CET, @LatinXChem! Ever had troubles defining #collectivevariables? Or had too many to choose from for your #metadynamics run? This thread might have solutions for you ;) #LatinXChemTheo #compchem