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Search results for python dft calculations
dft-calculations
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python
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4 search results found
Ccinput
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36
Computational Chemistry Input Generator
Aarontools.py
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33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Xyz2tab
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16
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Hetero2d
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5
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
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