danielpert Goto Github PK

antefoyer

Antechamber plugin to foyer and support for the GAFF forcefield

article-resources

A repository for the source code, notebooks, data, files, and other assets used in the data science and machine learning articles on LearnDataSci

atools

atools_ml

A collection of routines related to structure-property examination and machine learning.

calculator

Calculator class to showcase git development

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cluster_management

foyer

A package for atom-typing as well as applying and disseminating forcefields

foyer_tutorials

A set of tutorials to introduce new users to Foyer

git-novice

Software Carpentry introduction to Git for novices.

github-slideshow

A robot powered training repository :robot:

grid-search-project

Signac extension of tribology-machine-learning to reduce overfitting and allow deeper analysis

machine-learning-with-python

Practice and tutorial-style notebooks covering wide variety of machine learning techniques

mbuild

A hierarchical, component based molecule builder

mbuild-cookiecutter

Cookiecutter for mBuild recipes

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

michigan-chemical-contamination-heatmaps

constructed a heatmap visualization for consumer use of contamination levels in Michigan counties analyzed from 400,000+ publicly available unstructured EPA datapoints [Python, HTML]. Currently working on the implementation of a web user tool to easily select heatmaps.

mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

neural-networks-with-signac

new-terminal-group-screening

oplsaa_mods

Take an OPLSAA forcefield and apply it to an mbuild molecule to check which molecules are having issues

planets

plotting

Tutorials and examples using the various python tools to create publication-quality plots

random_forest_tg

Random forest models for predicting the coefficient of friction and adhesion for systems of two contacting functionalized monolayers.

rdkit-tutorials

Tutorials to learn how to work with the RDKit

scikit-learn

scikit-learn: machine learning in Python

scipy2020-mosdef

MoSDeF Poster for Scipy2020

screening_paper_supporting_information

terminal-group-screening-jul2020

terminal_groups_mixed