Fig. 2: Visualization of the configurational spaces.
From: Coupled cluster finite temperature simulations of periodic materials via machine learning
t-SNE representation of the configurational spaces spanned by the PBE + D2 molecular dynamics (MD) trajectory and the CCSD(T) machine learning Monte Carlo (MLMC) trajectory. The configurations included in the training set are also shown to demonstrate that they cover essentially the whole relevant part of the configurational space sampled at the CCSD(T) target level. The axes represent the two components of the t-SNE projection.
