mattmcdermott Goto Github PK

alab_management

Managing the workflows in the Autonomous lab.

api

New API client for the Materials Project

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomate2

atomate2 is a library of computational materials science workflows

caseload-scheduling

Identifying an optimal caseload schedule via linear programming. Ideal for professionals with complex caseload constraints (therapists, doctors, social workers, etc.)

crystaltoolkit

Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules. It is also a suite of ready-made UI components to render Materials Project data using the Dash framework from Plotly.

custodian

A simple, robust and flexible just-in-time job management framework in Python.

docs

Materials Project Documentation

emmet

Be a master builder of databases of material properties. Avoid the Kragle.

fireworks

The Fireworks Workflow Management Repo.

gpt-2

Code for the paper "Language Models are Unsupervised Multitask Learners"

handbook

Persson Group Handbook

jay

C++ Arduino Code for Mechanical Engineering Senior Design Project

maggma

MongoDB aggregation machine

matgenb

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

mattmcdermott.github.io

My personal website.

mpmorph

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

novel-materials-screening

Screening the Materials Project for novel materials to be synthesized by the autonomous laboratory (A-Lab).

predict-gibbs-energies

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-analysis-defects

Defect analysis modules for pymatgen

pyrho

synthesis-app

The Synthesis App is a web application for retrieving and interacting with Materials Project data relevant to materials synthesis.

workshop

The Materials Project Workshop Curriculum

xrd-autoanalyzer