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Siriius/GFN2-xTB

sourceHugging Facelgpl-2.1updated 2y agoView on Hugging Face
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dir__pycache__/
file__init__.pydownload
file.gitattributes2 KBdownload
file.xyz886 Bdownload
file1A30.pdb4 KBdownload
fileapp.py10 KBdownload
filecyclohexane.xyz798 Bdownload
filedummy_struct_dens.cub3.8 MBdownload
filedummy_struct.pdb4 KBdownload
filedummy_struct.xyz778 Bdownload
filegeom_cyclohexane.xyz798 Bdownload
filegeometry.xyz778 Bdownload
fileGFN2all_crd_update1.exe6.6 MBdownload
fileGFN2all_crd.cpp7 KBdownload
fileGFN2all_crd.exe6.6 MBdownload
fileGFN2all.cpp7 KBdownload
fileGFN2all.exe6.6 MBdownload
filemain.py3 KBdownload
fileqm_atom_features.csv479 Bdownload
fileREADME.md260 Bdownload
filerequirements_full.txt46 Bdownload
filerequirements.txt83 Bdownload
filerun_gfn.py20 KBdownload
filerunGFN2_crd.txt18 KBdownload
filerunGFN2.py19 KBdownload
filetesting_py3Dmol.ipynb7.9 MBdownload
filethermodynamics.csv112 KBdownload
fileulyssesdownload

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