cmelab/ellipsoid_orientations

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cmelab/flowerMD

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

Language: Python - Size: 32.3 MB - Last synced: 4 days ago - Pushed: 6 days ago - Stars: 10 - Forks: 7

cmelab/cmeutils

Useful functions by and for the CME lab

Language: Python - Size: 652 KB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 3 - Forks: 10

cmelab/grits

A toolkit for working with coarse-grain systems

Language: Python - Size: 3.54 MB - Last synced: 26 days ago - Pushed: 27 days ago - Stars: 3 - Forks: 8

cmelab/GIXStapose

An interactive structure viewer alongside its simulated diffraction pattern

Language: Python - Size: 24.9 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 15 - Forks: 5

cmelab/CG_ML_workflow

Machine learning models for coarse grained simulations

Language: Jupyter Notebook - Size: 321 KB - Last synced: 3 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

cmelab/msibi Fork of mosdef-hub/msibi

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

Language: Python - Size: 50.4 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 4 - Forks: 3

cmelab/pps_project

Projects describing PPS using computational methods

Language: Jupyter Notebook - Size: 18.4 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 0 - Forks: 0

cmelab/planckton 📦

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

Language: Python - Size: 1.35 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 5 - Forks: 6

cmelab/forcefields

Language: Jupyter Notebook - Size: 98.2 MB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 1 - Forks: 2

cmelab/LDRD_Draft

Work in progress featuring observations on Monte Carlo simulations

Language: TeX - Size: 3.91 KB - Last synced: 10 months ago - Pushed: almost 4 years ago - Stars: 0 - Forks: 0

cmelab/CassandraSim

Work in progress Cassandra Monte Carlo simulations primarily with M1 surface and friends

Language: Jupyter Notebook - Size: 19.4 MB - Last synced: 10 months ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0

cmelab/Anisotropic-Particle-Simulation

Language: Jupyter Notebook - Size: 423 KB - Last synced: 11 months ago - Pushed: 11 months ago - Stars: 0 - Forks: 0

cmelab/flow-templates

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

Language: Python - Size: 176 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 2

cmelab/pythonClasses

A place to practice with classes in Python

Language: Jupyter Notebook - Size: 8.79 KB - Last synced: 11 months ago - Pushed: 12 months ago - Stars: 0 - Forks: 0

cmelab/parallel-tempering

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

Language: Python - Size: 31.3 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

cmelab/Advanced-Sampling

Language: Python - Size: 1.41 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 1 - Forks: 2

cmelab/polyellipsoid

Language: Python - Size: 101 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 3 - Forks: 3

cmelab/euler_practice

Language: Jupyter Notebook - Size: 1.24 MB - Last synced: 11 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

cmelab/AIChE-2019-Henry 📦

Starting simply and being nice maximizes large-scale simulation impact

Size: 10.6 MB - Last synced: about 1 year ago - Pushed: over 4 years ago - Stars: 0 - Forks: 0

cmelab/advanced-sampling-polymers

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

Language: Jupyter Notebook - Size: 155 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 1

cmelab/polyellipsoid-flow

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

Language: Python - Size: 9.77 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 1 - Forks: 1

cmelab/msibi-flow

Language: Python - Size: 46.9 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 3 - Forks: 2

cmelab/polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding

Language: Python - Size: 3.52 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 2 - Forks: 5

cmelab/reproducibility_container

Size: 25.4 KB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0

cmelab/containers

Containerized software stacks for the Computational Materials Science Lab

Size: 135 KB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 0 - Forks: 4

cmelab/planckton-flow

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

Language: Python - Size: 118 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 1 - Forks: 7

cmelab/p3ht_validation

Language: Jupyter Notebook - Size: 29.7 MB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 0 - Forks: 1

cmelab/QD-Paper-RDF

Language: Jupyter Notebook - Size: 94.1 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 1 - Forks: 10

cmelab/polybinder-flow

Language: Python - Size: 89.8 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 1

cmelab/getting-started

Language: Vim script - Size: 164 KB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 0 - Forks: 11

cmelab/morphct

Language: Python - Size: 101 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 5

cmelab/morphct-flow

Language: Python - Size: 32.2 KB - Last synced: about 1 year ago - Pushed: almost 3 years ago - Stars: 0 - Forks: 2

cmelab/notebook_tutorials

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

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cmelab/notebooks-for-2020-epoxy-paper

Language: Jupyter Notebook - Size: 37.7 MB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0

cmelab/opv_diffraction

Language: Jupyter Notebook - Size: 114 KB - Last synced: about 1 year ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0

cmelab/ptb7-itic

Place to work collaboratively on performing structure and charge transport analysis for PTB7 and ITIC systems

Language: Jupyter Notebook - Size: 324 KB - Last synced: about 1 year ago - Pushed: almost 4 years ago - Stars: 0 - Forks: 5

cmelab/perspectives-cogload-data-availability

Data for paper https://doi.org/10.1016/j.commatsci.2019.109129

Size: 3.91 KB - Last synced: about 1 year ago - Pushed: about 5 years ago - Stars: 0 - Forks: 1

cmelab/CG-Tutorial

Language: Python - Size: 575 KB - Last synced: about 1 year ago - Pushed: over 4 years ago - Stars: 3 - Forks: 1

cmelab/backward

backward.py from http://cgmartini.nl/index.php/tools2/resolution-transformation

Language: Python - Size: 56.6 KB - Last synced: about 1 year ago - Pushed: over 4 years ago - Stars: 0 - Forks: 0

cmelab/P3HT-UA-MoSDeF

Hello world example demonstrating interoperability between MoSDeF tools

Language: Python - Size: 32.2 KB - Last synced: about 1 year ago - Pushed: about 5 years ago - Stars: 1 - Forks: 0

cmelab/docker-cmelab-software

Language: Dockerfile - Size: 1.95 KB - Last synced: about 1 year ago - Pushed: over 5 years ago - Stars: 0 - Forks: 0

cmelab/AIChE-2018-CoMSEF-Workshop

Notebooks and example code used in the AIChE 2018 CoMSEF Workshop

Language: Jupyter Notebook - Size: 392 MB - Last synced: about 1 year ago - Pushed: over 5 years ago - Stars: 0 - Forks: 0