Pinned Repositories
ChargeCraft
DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
espaloma_charge
Standalone charge assignment from Espaloma framework.
nagl
A playground for applying graph convolutional networks to molecules.
nagl-mbis
Testing out GCNN for charge and volume prediction
openff-recharge
An automated framework for generating optimized partial charges for molecules
pyCheckmol
Application for detecting functional groups of a molecules.
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
snippets
bismuthadams1's Repositories
bismuthadams1/ChargeCraft
bismuthadams1/DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
bismuthadams1/espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
bismuthadams1/espaloma_charge
Standalone charge assignment from Espaloma framework.
bismuthadams1/nagl
A playground for applying graph convolutional networks to molecules.
bismuthadams1/nagl-mbis
Testing out GCNN for charge and volume prediction
bismuthadams1/openff-recharge
An automated framework for generating optimized partial charges for molecules
bismuthadams1/pyCheckmol
Application for detecting functional groups of a molecules.
bismuthadams1/PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
bismuthadams1/snippets