Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors

Atomic simulations of materials require significant resources to generate, store, and analyze. Here, descriptor functions are proposed as a general, metric latent space for atomic structures, ideal for use in large-scale simulations. Descriptors can regress a broad range of properties, including character-dependent dislocation densities, stress states, or radial distribution functions. A vector autoregressive model can generate trajectories over yield points, resample from new initial conditions and forecast trajectory futures. A forecast confidence, essential for practical application, is derived by propagating forecasts through the Mahalanobis outlier distance, providing a powerful tool to assess coarse-grained models. Application to nanoparticles and yielding of nanoscale dislocation networks confirms low uncertainty forecasts are accurate and resampling allows for the propagation of smooth property distributions. Yielding is associated with a collapse in the intrinsic dimension of the descriptor manifold, which is discussed in relation to the yield surface.