atomate2 is a library of computational materials science workflows

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

MongoDB aggregation machine

Claude Code is an agentic coding tool that lives in your terminal, understands your codebase, and helps you code faster by executing routine tasks, explaining complex code, and handling git workflo…

Aer is a high performance simulator for quantum circuits that includes noise models

The official Python SDK for Model Context Protocol servers and clients

solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.

Interface to DFT codes

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

jobflow is a library for writing computational workflows.

[WIP] New API for Materials Project

An evaluation framework for machine learning models simulating high-throughput materials discovery.

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…

Tensors and Dynamic neural networks in Python with strong GPU acceleration

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.

Materials Project + Dash = Mash, a suite of UI components for rendering Materials Project data using plot.ly's Dash framework

jobflow-remote is a Python package to run jobflow workflows on remote resources.

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

Statistical Mechanics on Lattices

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

Program for computing full and partial equilibria of point defects in solids

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

The Fireworks Workflow Management Repo.

VASP Integrated Supporting Environment