Dataset and pretrained MLIP for dynamics of CO on Ru(0001)

ru_co_0.extxyz is the dataset containing 9762 structures of Ru surface with different coverages of CO. Energies and forces calsulated with the Vienna ab-initio simulation package (VASP) version and the structures generated in a velocity rescaling dynamics with temperatures ranging from 300 K to 3000 K and the CO surface coverage between 0.11 ML and 2 ML (mono-layer). The dataset was used to train the model using the sub.yaml Allegro training script, it contains all the hyperparameters used to create the model. model is a deployed Allegro (NequIP package) model in the TorchScript format. The version of all necessary packages: - ase 3.22.1 - nequip 0.5.6 - python 3.10.9 - torch 1.12.1