doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

A code to generate atomic structure with symmetry

Group-subgroup symmetry relation applied to phase transition

Space Group Theory for Python provides modules for performing group theoretic calculations with crystallographic space groups.

A workshop teaching basics of the Python interface to Plotly

Specify what you want it to build, the AI asks for clarification, and then builds it. Completely separate team and codebase from the AI Web App builder https://gptengineer.app

Development tool to measure, monitor and analyze the memory behavior of Python objects in a running Python application.

Things that you should (and should not) do in your Materials Informatics research.

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

A small library for automatically adjustment of text position in matplotlib plots to minimize overlaps.

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

The Fireworks Workflow Management Repo.

Data mining for materials science

An automatic engine for predicting materials properties.

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

A simple, general-purpose editor for Linux

Phonon code

Utility for applying the distortion symmetry method.

Northwestern University Academics for Careers in Data Science (ACiDS) analysis of open policing data

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …