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Username    charnley
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4 projects

hpc-funcs

Last released

HPC utility functions

qmllib

Last released

Python/Fortran toolkit for representation of molecules and solids for machine learning of properties of molecules and solids.

rmsd

Last released

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

qml

Last released

Quantum Machine Learning

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