Datasets and Models for "An Integrated Machine Learning Workflow based on Deep Generative Models for Discovery of Inorganic Nonlinear Optical Crystals"

This item contains datasets extracted from the Materials Project (MP) for training CDVAE generative models, datasets of NLO materials for training machine learning classifiers, the trained generative and machine learning models, and virtual crystal structures generated using trained CDVAE models.本数据集包含：从材料项目（Materials Project，MP）中提取的用于训练CDVAE生成模型的数据集、用于训练机器学习分类器的非线性光学（NLO）材料数据集、已训练完成的生成模型与机器学习模型，以及通过训练好的CDVAE模型生成的虚拟晶体结构。