JAX in JavaScript – ML library for the web, running on WebGPU & Wasm

A lightweight terminal plotting utility using ncurses. Renders line graphs with Unicode box-drawing characters. Supports multiple series, streaming input, and terminal resize.

Diagrams of concepts in physics/chemistry/ML

Minimal JAX implementation of k-nearest neighbors using a k-d tree.

A Generative Diffusion Model for Crystal Symmetry

Torch-native, batchable, atomistic simulations.

Algorithms for computing saddles points in nonlinear energy landscapes

MACE foundation models (MP, OMAT, mh-1)

FAIR Chemistry's library of machine learning methods for chemistry

Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.

MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.

A Python package to find the shortest path in a graph using Ant Colony Optimization

A Large Language Model of the CIF format for Crystal Structure Generation

MLX: An array framework for Apple silicon

Representation learning on large graphs using stochastic graph convolutions.

Large Language Model for Catalyst Property Prediction

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

Convert pyproject.toml to environment.yaml

High accuracy RAG for answering questions from scientific documents with citations

A Python toolbox for performing gradient-free optimization

Bayesian Optimization algorithms with various recent improvements