PanayotisManganaris

alignn

Atomistic Line Graph Neural Network -- as a descriminator in a adverserial generative materials design network.

alignn_perovskites

documenting iterations on perovskite modeling aims and ideas using ALIGNN

atomate2

atomate2 is a library of computational materials science workflows

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cmcl

command line tool for making and using ML models out of datasets developed for arbitrary material chemistries

combobulate

Structured Editing and Navigation in Emacs

dmenu

my fork

dotfiles

My personal home environment configuration. Intended to be managed by GNU stow. System agnostic.

dwl

dwl. Binary Partitioning and Deck tile modes. UI upporting multiple heads.

dwm

my fork

emacs-odbc

Emacs dynamic module for the Open Database Connector

evolution-offline-store

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

mannodi_group_templates

LaTeX templates for official papers and presentations by members of the Purdue MSE department's Mannodi-Kanakkithodi Research Group

MEGNET

ms-thesis

opt_prop_suite

plotly.js

Open-source JavaScript charting library behind Plotly and Dash

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymatgen-db

updates to work with pymongo 4.0 and room for features

pysisso

Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.

shap

A game theoretic approach to explain the output of any machine learning model.

SISSO

Originally by rouyang2017 -- I've lightened the repo for my use. Also helps with learning fortran.

spyglass

My own visualization tools using matplotlib because I like matplotlib.

teacherspyt

tools for administering an active learning curriculum

tempel-collection

Collection tempel templates

torrenttools

Commandline tool for inspecting, creating and editing BitTorrent metafiles.

VTAnDeM

Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.

yogi

A small kit of pandas based tools for smoothing detailed indexful workflows in sklearn