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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

ipynb-mode

A lightweight emacs major mode for editing jupyter notebooks.

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

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

megnet

mrs_icms_tutorial

Tutorial on doing materials design using machine learning. With the Mannodi computational perovskites dataset. Delivered as a nanoHUB Tool.

ms-thesis

opt_prop_suite

org-sprint

An emacs org-mode front end to your choice of system-local activity tracking database

papis

Powerful and highly extensible command-line based document and bibliography manager.

perovskite_recipes

Designing inverse design pipeline for Perovskites capable of predicting synthesis pathways

plotly.js

Open-source JavaScript charting library behind Plotly and Dash

polyga

Fork of Joe Kern's polyga. Intended to extend to material descriptors beyond those of polymers

pylada-defects

A computational framework to automate point defect calculations

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.