Dataset supporting the robustness of GP-based atomic energy models

Input files comprise (a) the reference dataset (.csv) files used for building and testing the models, and (b) CONTROL, CONFIG, and FIELD files used as inputs for FFLUX simulations.

Output files include (a) model files containing the atomic energy models for each system and each mean function type, (b) the results from the distortion challenges, (c) the conformational samples from extended FFLUX simulations at 500 K, and (d) the gif files showing the prediction of restoring forces over the first 1 ps of FFLUX simulations initiated from highly distorted geometries of malondialdehyde, aspirin, and serine.