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---
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 |