Software

Software

Code and data related to our research can be found below:

kQEq
A physics-based machine learning model for atomic partial charges.

KDFT
Pure non-local density functionals based on the Kernel DFT approach.

gprep
Gaussian Process Regression based repulsive potentials for DFTB.

Reaction Network Repository
Repository of algorithmically enumerated reaction networks for Carbon, Hydrogen and Oxygen.

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