The Code

PyMolDis is an opensource toolkit written in Python to perform various quantum chemistry calculations tarined on Machine Learning framework.

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Calculations supported

The tutorials provide example input/output files for the following job types: S1-T1 Gap (STG); X-ray Photoelectron Spectra (XPS); 1H, 13C, 15N, 17O, 19F-NMR spectra.

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