Repositories list

• featomic

  Public
  Computing representations for atomistic machine learning

  Rust

  •

  BSD 3-Clause "New" or "Revised" License

  •16•1•0•0•Updated Feb 5, 2025Feb 5, 2025

• metatensor

  Public
  Storage format for equivariant atomistic machine learning

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •25•1•0•0•Updated Jan 8, 2025Jan 8, 2025

• Q-stack

  Public
  Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

  Python

  •

  MIT License

  •6•1•0•0•Updated Jan 8, 2025Jan 8, 2025

• chemiscope

  Public
  An interactive structure/property explorer for materials and molecules

  TypeScript

  •

  BSD 3-Clause "New" or "Revised" License

  •42•1•0•0•Updated Jan 8, 2025Jan 8, 2025

• scikit-matter

  Public
  A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •22•0•0•0•Updated Jan 8, 2025Jan 8, 2025

• i-pi

  Public
  i-PI: a universal force engine

  Python

  •128•0•0•0•Updated Jan 8, 2025Jan 8, 2025

• sphericart

  Public
  Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

  C++

  •

  MIT License

  •16•0•0•0•Updated Jan 8, 2025Jan 8, 2025

• rholearn

  Public
  Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy

  Python

  •

  MIT License

  •3•1•0•0•Updated Jan 7, 2025Jan 7, 2025

• rho-predictor

  Public
  A tool to predict the electronic density of molecules using a SA-GPR model

  Python

  •

  MIT License

  •2•1•0•1•Updated Dec 3, 2024Dec 3, 2024

• ShiftML

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

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •2•0•0•0•Updated Nov 26, 2024Nov 26, 2024

• cell2mol

  Public
  Python

  •

  GNU General Public License v3.0

  •7•1•0•0•Updated Mar 15, 2024Mar 15, 2024

• rho_learn

  Public archive
  A proof-of-concept workflow for torch-based electron density learning

  electron-densityquantum-machine-learning

  Python

  •

  MIT License

  •2•4•0•0•Updated Apr 3, 2023Apr 3, 2023

• tools-cell2mol

  Public
  A tools-barebone setting of cell2mol fro the materialscoud.

  JavaScript

  •1•0•0•0•Updated Mar 27, 2023Mar 27, 2023