PET-MAD, a universal interatomic potential for advanced materials modeling

A matplotlib backend that produces plots using only ASCII characters

LibreOffice/OpenOffice.org extension to expand animations before exporting to PDF. Looking for maintainers.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

PyBADS: Bayesian Adaptive Direct Search optimization algorithm for model fitting in Python

A modular framework for neural networks with Euclidean symmetry

Python Module Dependency graphs

Visualization for DAGs

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).

PyScript is an open source platform for Python in the browser. Try PyScript: https://pyscript.com Examples: https://tinyurl.com/pyscript-examples Community: https://discord.gg/HxvBtukrg2

The most widely used Python to C compiler

Packmol - Initial configurations for molecular dynamics simulations

a super simple, no-nonsense diagramming library written in react that just works

React component to create graphic user interface with: - draggable nodes with ports and edges on a directed graph editor. - extensibility to customize the widgets or behaviors. - accessbility and t…

🎡 Build Python wheels for all the platforms with minimal configuration.

Self-contained Python wheels for Windows

GUI4dft - first free SIESTA oriented GUI

Check package dependencies before installing it

Browser-based WebGL molecule renderer with the goal of producing figures that are as attractive as they are practical.