Machine Learned Interatomic Potential: "Reactive hydrogenation of interstellar carbon monoxide ices. The viewpoint of machine learning-driven simulations"

The training set for creating the MLIP used to simulate the reactive hydrogenation of interstellar carbon monoxide ices is stored in "FINALMLIP.npz". The creation of this dataset as well as the experiments performed are hihglighted in the publication "Reactive hydrogenation of interstellar carbon monoxide ices. The viewpoint of machine learning-driven simulations". The dataset is stored in python compressed format (.npz) with the atomization eneriges in eV/mol and atomic forcs in eV/mol/Ang. The data set contains five numpy arrays: import numpy as np data=np.load("FINALMLIP.npz") data['R'] # Cartesian coordinates of nuclei (Ang.) data['E'] # Total energy (eV/mol) data['F'] # Atomic forces (eV/mol/Ang.) data['N'] # Number of atoms in each structure data['Z'] # Nuclear charges The accuracy of the potential is tested during applications. We compare the force and uncertainty norms during the formation of HCO in different simulations, noting that the force remains lower than 10% of the force norm. In that regard, the left and right axes of all plots are scaled in a 10:1 proportion. The experiments in each image are: long_energy_var.png: comparison of the force and uncertainty norms during HCO formation in the crystalline cluster in our 1 ns simulation. 1x_var.png: comparison of the force and uncertainty norms during HCO formation in the crystalline cluster during the first of the five consecutive hydrogenations. 2x_var.png: comparison of the force and uncertainty norms during HCO formation in the crystalline cluster during the second of the five consecutive hydrogenations. 3x_var.png: comparison of the force and uncertainty norms during HCO formation in the crystalline cluster during the third of the five consecutive hydrogenations. 4x_var.png: comparison of the force and uncertainty norms during HCO formation in the crystalline cluster during the fourth of the five consecutive hydrogenations. 5x_var.png: comparison of the force and uncertainty norms during HCO formation in the crystalline cluster during the last of the five consecutive hydrogenations. var_amorph.dess.png: comparison of the force and uncertainty norm during the desorption process in the amorphous sample. We ensure the stability of the translational process by plotting up to 40 ps. desopr_var.png: comparison of the force and uncertainty norm during the desorption process in the crystalline sample. We ensure the stability of the translational process by plotting up to 40 ps.