├── LICENSE ├── README.md ├── dataset_3BPA.tar.gz ├── dataset_3BPA ├── README.md ├── iso_atoms.xyz ├── test_1200K.xyz ├── test_300K.xyz ├── test_600K.xyz ├── test_dih.xyz ├── train_300K.xyz └── train_mixedT.xyz ├── dataset_acac.tar.gz ├── dataset_acac ├── README.md ├── isolated_atoms.xyz ├── test_H_transfer.xyz ├── test_MD_300K.xyz ├── test_MD_600K.xyz ├── test_dihedral.xyz ├── train_300K.xyz └── train_600K.xyz ├── dataset_ethanol.tar.gz └── dataset_ethanol ├── README.md ├── isolated_atoms.xyz ├── test_H_removal.xyz ├── test_MD.xyz ├── test_dimers.xyz ├── test_eth_meth.xyz ├── test_norm_mode_3005.xyz ├── test_norm_mode_874.xyz ├── train.xyz └── train_eth_meth.xyz /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/README.md -------------------------------------------------------------------------------- /dataset_3BPA.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA.tar.gz -------------------------------------------------------------------------------- /dataset_3BPA/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/README.md -------------------------------------------------------------------------------- /dataset_3BPA/iso_atoms.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/iso_atoms.xyz -------------------------------------------------------------------------------- /dataset_3BPA/test_1200K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/test_1200K.xyz -------------------------------------------------------------------------------- /dataset_3BPA/test_300K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/test_300K.xyz -------------------------------------------------------------------------------- /dataset_3BPA/test_600K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/test_600K.xyz -------------------------------------------------------------------------------- /dataset_3BPA/test_dih.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/test_dih.xyz -------------------------------------------------------------------------------- /dataset_3BPA/train_300K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/train_300K.xyz -------------------------------------------------------------------------------- /dataset_3BPA/train_mixedT.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_3BPA/train_mixedT.xyz -------------------------------------------------------------------------------- /dataset_acac.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac.tar.gz -------------------------------------------------------------------------------- /dataset_acac/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/README.md -------------------------------------------------------------------------------- /dataset_acac/isolated_atoms.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/isolated_atoms.xyz -------------------------------------------------------------------------------- /dataset_acac/test_H_transfer.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/test_H_transfer.xyz -------------------------------------------------------------------------------- /dataset_acac/test_MD_300K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/test_MD_300K.xyz -------------------------------------------------------------------------------- /dataset_acac/test_MD_600K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/test_MD_600K.xyz -------------------------------------------------------------------------------- /dataset_acac/test_dihedral.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/test_dihedral.xyz -------------------------------------------------------------------------------- /dataset_acac/train_300K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/train_300K.xyz -------------------------------------------------------------------------------- /dataset_acac/train_600K.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_acac/train_600K.xyz -------------------------------------------------------------------------------- /dataset_ethanol.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol.tar.gz -------------------------------------------------------------------------------- /dataset_ethanol/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/README.md -------------------------------------------------------------------------------- /dataset_ethanol/isolated_atoms.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/isolated_atoms.xyz -------------------------------------------------------------------------------- /dataset_ethanol/test_H_removal.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/test_H_removal.xyz -------------------------------------------------------------------------------- /dataset_ethanol/test_MD.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/test_MD.xyz -------------------------------------------------------------------------------- /dataset_ethanol/test_dimers.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/test_dimers.xyz -------------------------------------------------------------------------------- /dataset_ethanol/test_eth_meth.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/test_eth_meth.xyz -------------------------------------------------------------------------------- /dataset_ethanol/test_norm_mode_3005.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/test_norm_mode_3005.xyz -------------------------------------------------------------------------------- /dataset_ethanol/test_norm_mode_874.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/test_norm_mode_874.xyz -------------------------------------------------------------------------------- /dataset_ethanol/train.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/train.xyz -------------------------------------------------------------------------------- /dataset_ethanol/train_eth_meth.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/davkovacs/BOTNet-datasets/HEAD/dataset_ethanol/train_eth_meth.xyz --------------------------------------------------------------------------------