aevans1pushed 1 commit to main • 4be097f…68aa5b4 • on Oct 2, 2023
shifted dihedrals, added in rate calculation
new dataset for butane_metad
adjusting simulation data
fixing sparse/dense diffusion map rebase on butane
more testing of diffusion map errors
lots of butane experimenting
consolidated metadynamics ipynb and data
aevans1pushed 3 commits to testing • 40d30f9…25e2815 • on Apr 17, 2023
consolidated metadynamics ipynb and data
aevans1pushed 2 commits to testing • 380e811…40d30f9 • on Apr 17, 2023
new metadynamics datasets
more tests with subsampling
trying with converged data
trying new metadynamis dataset
testing with metadynamics data
debugging squared distances, butane testing
aevans1pushed 2 commits to testing • 562db84…026e161 • on Mar 31, 2023
trying new sparse gradients from generator
aevans1pushed 2 commits to testing • 5644103…252e846 • on Mar 29, 2023
adding a simpler diffusion map fil for easier testing
fixing incorrect density renormalization for dmap and mmap
aevans1pushed 1 commit to main • a2fc1a7…4be097f • on Mar 28, 2023
fixing incorrect density renormalization for dmap and mmap
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