Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Manyi Yang, Luigi Bonati, Daniela Polino, Michele Parrinello
Topics & Concepts
MetadynamicsMetastabilityMolecular dynamicsChemistryArtificial neural networkAb initioQuantumDecompositionComputational chemistryGibbs free energyComputer scienceBiological systemStatistical physicsChemical physicsThermodynamicsMachine learningPhysicsQuantum mechanicsOrganic chemistryBiologyMachine Learning in Materials ScienceMass Spectrometry Techniques and ApplicationsComputational Drug Discovery Methods