In this work, we performed training in a canonical (N , V , T ) ensemble using a Nosé-Hoover thermostat. We chose a canonical ensemble over an isobaric-isothermic (N , p, T ) ensemble because we found volume effects to be marginal for the properties we investigated . MD simulations with variable cell volume were, therefore, unnecessary. We used a 4 × 4 × 4 supercell for the training, and all MD simulations were run with a timestep δt = 2 fs.