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Datasets used in the paper "Интерполяция ППЭ с помощью машинного обучения для ускорения расчётов негармонических частот колебаний молекул".
Description
vscf_dataset_2_5.xyzis the main dataset used from pretraining and finetuning models, 19 molecules, 65168 pointscompare_dataset_OCCO.xyzis the auxillary datased used to select the model architecture from DimeNet and SchNet, 1 molecule, 1042 points
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