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NewtonNet
NewtonNet PublicForked from THGLab/NewtonNet
A Newtonian message passing network for deep learning of interatomic potentials and forces
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DiverseSelector
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Methods for selecting diverse (molecular) database.
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gbasis
gbasis PublicForked from theochem/gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
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CHEM_936_Assignments
CHEM_936_Assignments PublicAssignment Submissions for CHEM 936 at Queen's University
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AtomDB
AtomDB PublicForked from theochem/AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
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