Tools for diffing and merging of Jupyter notebooks.

Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models

Heat-conductivity benchmark test for foundational machine-learning potentials

Library for reading and writing chemistry files

Tensors and Dynamic neural networks in Python with strong GPU acceleration

A Python library and command line interface for automated free energy calculations

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

2D & 3D TeX-Aware Vector Graphics Language

Standard input/output package for AtomsBase-compatible structures

Computing representations for atomistic machine learning

An open library for the analysis of molecular dynamics trajectories

Open-source scientific and technical publishing system built on Pandoc.

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

Code for automated fitting of machine learned interatomic potentials.

Typer, build great CLIs. Easy to code. Based on Python type hints.

simple terminal UI for git commands

Statistical Mechanics on Lattices

Multiple dispatch in Python

Unbearably fast near-real-time hybrid runtime-static type-checking in pure Python.

A tiling window manager for Windows 🍉

Modern, extensible Python project management

This workflow aims to generate configurations to analyze the thermodynamic properties of binary alloys.

Web-based MongoDB admin interface, written with Node.js and Express

Universal Python binding for the LMDB 'Lightning' Database

JupyterLab desktop application, based on Electron.

Interactive browser visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.

A toolkit for visualizations in materials informatics.

A community-maintained Python framework for creating mathematical animations.

WebGL accelerated JavaScript molecular graphics library

High-throughput workflows to calculate surface energies of solids.