Minimum-strain symmetrization of Bravais lattices

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

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

A web-based node editor component for plotly dash

This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.

JDFTx: software for joint density functional theory

atomate2 is a library of computational materials science workflows

Tools for implementing and consuming OPTIMADE APIs in Python

C library for finding and handling crystal symmetries

MongoDB aggregation machine

Code to maintain my personal website.

This is a development fork of atomate, please do not use! Check out the hackingmaterials repo for the officially supported atomate.

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 i…

This add-on to pymatgen provides tools for analyzing diffusion in materials.

Handle, manipulate, and convert data with units in Python

data mining for Materials Science

Supplementary material for N. C. Frey, M. K. Horton, J. M. Munro, S. M. Griffin, K. A. Persson, and V. B. Shenoy, https://arxiv.org/abs/2006.01075 1 (2020).

Fermi surface plotting tools

a python package for computing magnetic interaction parameters

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

python interface to isotropy

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Agent-based sequential learning software for materials discovery

make a dash application embeddable