Python Suite for Advanced General Ensemble Simulations

A Rust-native tensor & autodiff stack for scientific computing

OpenMM plugin for running JAX force fields through JaxForce

Exact evaluation of Wigner 3j, 6j, and 9j symbols, Clebsch-Gordan coefficients, Racah W-coefficients, and Gaunt coefficients in C99.

Fast neighbour list for particle simulations on CPUs and GPUs

Open ABI and FFI for Machine Learning Systems

A lightweight CUDA header-only runtime wrapper with dynamic symbol resolution.

A lightweight CUDA header-only runtime wrapper with dynamic symbol resolution.

High-performance Differentiable Molecular Mechanics Force Field Library

A fast, programmable molecular viewer for research, scripting, and the web

An inversion-of-control framework for developing modular scientific software.

An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential

User-friendly Scheduler for sub-node tasks for HPC systems

MBX is an energy and force calculator for data-driven many-body simulations.

A performant and configurable parallel computing library for computations defined as compositions of iterator methods.

An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials

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

A VASP calculation monitor. Written in Rust

Tools for machine learnt interatomic potentials

A python package for the prediction of chemical shieldings of organic solids and beyond.

Training Neural Network potentials through customizable routines in JAX.

ML potentials via transfer learning

LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

Fast Fourier transform on SO(3)

Rust library for reading chemical formats

Atomistic machine learning models you can use everywhere for everything