MetalHydrideEnth

Abstract

Database linking crystal structure, Materials project id, and experimental enthalpy of hydride formation in various metals/intermetallics. Information for the source of the experimental value is provided, along with DOI where available. Also, data is labeled according to data_set value, where 1 labels data points used in training, 2 labels data points used for validation, and 3 are data points used in the test. Data_set=0 are data points not used in model development. In addition, the model and scaler are provided. More details can be found in K.Batalovic et al., 'Predicting heat of hydride formation by the graph neural network – exploring structure-property relation for metal hydrides '.