G-SchNet for THz Radiation Detection

Data associated with 'Generative design of functional organic molecules for terahertz radiation detection'. Included are:Molecular databases in ASE database (.db) formatDensity functional theory-optimised best candidate molecules in .xyz formatASE databases for xTB calculationsTrained machine learning modelsJupyter Notebooks and scripts associated with the generation, prediction, and analysis workflowsData and code needed to perform spectral analyses of the top candidate molecules