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

Universal interatomic potentials for advanced materials modeling

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.

Library for Reading Gromacs TPR Files