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DeepChEmbed
Chemical Embedding for high-dimensional data clustering
SPEEDCOM
Spectra prediction software and GUI for anyone to use.
cuby4_md_pipeline
a pipeline to work with gaussian readable initial structures for cuby4-mopac interfaced BOMD and geometry optimization of snapshots from trajectories. Final output is back Gaussian/gaussview readable with extracted energy profile, ready for conformation sorting
new_repo
remote_repo
yliu92uw's Repositories
yliu92uw/cuby4_md_pipeline
a pipeline to work with gaussian readable initial structures for cuby4-mopac interfaced BOMD and geometry optimization of snapshots from trajectories. Final output is back Gaussian/gaussview readable with extracted energy profile, ready for conformation sorting
yliu92uw/new_repo
yliu92uw/remote_repo