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