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1. normal-mode-displacernormal-mode-displacerPublic

   Displace atomic coordinates along molecular normal modes.

   Python 9 5

2. aixrdaixrdPublic

   Matlab ab initio x-ray diffraction code for Molpro

   MATLAB 2 2

3. Python xyz file readerPython xyz file reader

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   importnumpyasnp

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   defread_xyz(self, fname):

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   """Read a .xyz file"""

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   withopen(fname, "r") asxyzfile:

4. quantics-spectraquantics-spectraPublic

   Read quantics output and gwpcentres files to generate xyz files and quantum chem input files.

   Python 1

5. using-vchamusing-vchamPublic

   How to use VCHam - a program to calculate the vibronic coupling Hamiltonian.

   1

6. simulated_annealing_xrs_molsimulated_annealing_xrs_molPublic

   A simulated annealing method for molecular structure determination via time-resolved X-ray scattering (TRXRS). It uses MD-based priors (bonding, angular, and dihedral terms), and finds optimised be…

   Python 1