C library for finding and handling crystal symmetries

Software for generating machine-learning interatomic potentials for LAMMPS

Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.

PySCF with auto-differentiation

NequIP is a code for building E(3)-equivariant interatomic potentials

Phonon code

A JAX-based Differentiable Density Functional Theory Framework for Materials

A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.

JAX bindings to the Flatiron Institute Non-uniform Fast Fourier Transform (FINUFFT) library

Pseudopotential Studio

Artificial Intelligence Research for Science (AIRS)

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

A Graph Neural Network Library in Jax

Flax is a neural network library for JAX that is designed for flexibility.

Draw pretty maps from OpenStreetMap data! Built with osmnx +matplotlib + shapely

A JAX library for Density Functional Theory.

Automatic Functional Differentiation in JAX

Type annotations and runtime checking for shape and dtype of JAX/NumPy/PyTorch/etc. arrays. https://docs.kidger.site/jaxtyping/

libDMET with quantum computing chemistry solvers of UCCSD

Exchange correlation functionals translated from libxc to jax

Graph Neural Network Library for PyTorch

Repository for benchmarking graph neural networks (JMLR 2023)

Module for statistical learning, with a particular emphasis on time-dependent modelling