Computational Materials Engineering Laboratory

GIXStapose

An interactive structure viewer alongside its simulated diffraction pattern

flowerMD

Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.

grits

A toolkit for working with coarse-grain systems

msibi

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.

cmeutils

Useful functions by and for the CME lab

msibi-flow

polyellipsoid

polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding

Advanced-Sampling

CG_ML_workflow

Machine learning models for coarse grained simulations

ellipsoid_orientations

forcefields

notebook_tutorials

A home for the Jupyter notebook tutorials created by and for our lab

planckton-flow

A lightweight dataspace manager for molecular dynamics simulations of organic photovoltaics.

polyellipsoid-flow

Signac-flow wrapper repo for https://github.com/cmelab/polyellipsoid

Anisotropic-Particle-Simulation

morphct

polybinder-flow

advanced-sampling-polymers

Repo we can use to try out advanced sampling techniques on some simple polymer systems

containers

Containerized software stacks for the Computational Materials Science Lab

euler_practice

flow-templates

A place to keep some minimal signac-flow templates on hand.

getting-started

Molecule_random_walk

A random walk of molecules to circumvent shrinkage step.

parallel-tempering

Perform parallel temping simulations using signac to manage simulations and swaps.

pps_project

Projects describing PPS using computational methods

pythonClasses

A place to practice with classes in Python

quantumDNA

SIC

Determining why during ultrasonic welding where there is higher crystallinity at the weld interface with higher amplitudes of vibration.