Accelerated lignocellulosic molecule adsorption structure determination dataset

Dataset containing all structures from the accelerated structure search for lignocellulosic molecules. Part of the data corresponds to DFT data, while the largest portion of structures correspond to data acquired using a machine learned interatomic potential (NequIP) trained on the former. The energies attached to each structure are atomisation energies. Contains both isolated adsorbates and adsorption structures. The dataset also contains configuration files for the NequIP training.