| tags: | |
| - chemistry | |
| size_categories: | |
| - 10K<n<100K | |
| pretty_name: l | |
| Datasets used in the paper "Интерполяция ППЭ с помощью машинного обучения для ускорения расчётов негармонических частот колебаний молекул". | |
| ### Description | |
| - `vscf_dataset_2_5.xyz` is the main dataset used from pretraining and finetuning models, 19 molecules, 65168 points | |
| - `compare_dataset_OCCO.xyz` is the auxillary datased used to select the model architecture from DimeNet and SchNet, 1 molecule, 1042 points |