madilynpaul

Pinned Repositories

bondwalk
Language:Jupyter Notebook00
cmeutils
Useful functions by and for the CME lab
Language:Python00
espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Language:Python00
Espaloma-Validation
Language:Jupyter Notebook00
ff_comparison
Compare simulations done with espaloma to OPLS and GAFF for P3HT, perylene, and BDT-TPD.
Language:Jupyter Notebook00
flowerMD
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
Language:Python00
GIXStapose
An interactive structure viewer alongside its simulated diffraction pattern
Language:Python00
grits
A toolkit for working with coarse-grain systems
Language:Python00
persistence_length
Language:Jupyter Notebook00
planets
00

madilynpaul's Repositories

madilynpaul/Espaloma-Validation
Language:Jupyter Notebook
madilynpaul/persistence_length
Language:Jupyter Notebook
madilynpaul/grits
A toolkit for working with coarse-grain systems
Language:Python
madilynpaul/flowerMD
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
Language:Python
madilynpaul/cmeutils
Useful functions by and for the CME lab
madilynpaul/GIXStapose
An interactive structure viewer alongside its simulated diffraction pattern
madilynpaul/ff_comparison
Compare simulations done with espaloma to OPLS and GAFF for P3HT, perylene, and BDT-TPD.
Language:Jupyter Notebook
madilynpaul/espaloma
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
madilynpaul/y6-flow
Language:Jupyter Notebook
madilynpaul/bondwalk
Language:Jupyter Notebook
madilynpaul/planets