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A workflow to combine PyXtal and DFTB for Organic Crystal Screening

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Name		Name	Last commit message	Last commit date
Latest commit History 23 Commits
Mech		Mech
PAH		PAH
Peptide		Peptide
Peptide_dh		Peptide_dh
dataset		dataset
LICENSE		LICENSE
README.md		README.md
myrun		myrun
myrun_dev		myrun_dev
test.py		test.py
test_par.py		test_par.py
test_pep.py		test_pep.py

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PyXtal_DFTB

A workflow to combine PyXtal and DFTB for Organic Crystal Screening

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A workflow to combine PyXtal and DFTB for Organic Crystal Screening

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