Python package to aid materials design and informatics

Canonical source repository for PyYAML

Compute neighbor lists for atomistic systems

Graphormer is a general-purpose deep learning backbone for molecular modeling.

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the M…

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

AlabOS: Managing the workflows in the Autonomous lab

The Journal of Open Source Software

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

Generic training script for Equiformer

A typst package for creating sub figures.

Beautiful and reliable typst code formatter

Quick Uncertainty and Entropy via STructural Similarity

First-principles statistical mechanical software for the study of multi-component crystalline solids

Typst math typesetting for the web.

An easy and powerful Rust HTTP Client

MongoDB integrations for Apache Arrow. Export MongoDB documents to numpy array, parquet files, and pandas dataframes in one line of code.

PyPy is a very fast and compliant implementation of the Python language.

OpenMM plugin to define forces with neural networks

typst package for code demonstration

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

Converts aax to audiofiles online. Please don't sue me amazon.

Band structure unfolding made easy!

Workflow for creating and analyzing the Open Catalyst Dataset

Vote on whether you think predicted crystal structures could be synthesised

pyiron - an integrated development environment (IDE) for computational materials science.