Pinned Repositories
CG-Tutorial
cmeutils
Useful functions by and for the CME lab
flowerMD
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
GIXStapose
An interactive structure viewer alongside its simulated diffraction pattern
grits
A toolkit for working with coarse-grain systems
morphct
msibi
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
msibi-flow
planckton
Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.
polyellipsoid
Computational Materials Engineering Laboratory's Repositories
cmelab/GIXStapose
An interactive structure viewer alongside its simulated diffraction pattern
cmelab/flowerMD
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
cmelab/grits
A toolkit for working with coarse-grain systems
cmelab/msibi
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
cmelab/planckton
Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.
cmelab/cmeutils
Useful functions by and for the CME lab
cmelab/msibi-flow
cmelab/polyellipsoid
cmelab/polybinder
Initialization of thermoplastic polymer systems to simulate thermal welding
cmelab/Advanced-Sampling
cmelab/CG_ML_workflow
Machine learning models for coarse grained simulations
cmelab/ellipsoid_orientations
cmelab/forcefields
cmelab/notebook_tutorials
A home for the Jupyter notebook tutorials created by and for our lab
cmelab/planckton-flow
A lightweight dataspace manager for molecular dynamics simulations of organic photovoltaics.
cmelab/polyellipsoid-flow
Signac-flow wrapper repo for https://github.com/cmelab/polyellipsoid
cmelab/Anisotropic-Particle-Simulation
cmelab/morphct
cmelab/polybinder-flow
cmelab/advanced-sampling-polymers
Repo we can use to try out advanced sampling techniques on some simple polymer systems
cmelab/containers
Containerized software stacks for the Computational Materials Science Lab
cmelab/euler_practice
cmelab/flow-templates
A place to keep some minimal signac-flow templates on hand.
cmelab/getting-started
cmelab/Molecule_random_walk
A random walk of molecules to circumvent shrinkage step.
cmelab/parallel-tempering
Perform parallel temping simulations using signac to manage simulations and swaps.
cmelab/pps_project
Projects describing PPS using computational methods
cmelab/pythonClasses
A place to practice with classes in Python
cmelab/quantumDNA
cmelab/SIC
Determining why during ultrasonic welding where there is higher crystallinity at the weld interface with higher amplitudes of vibration.