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    13 repositories

    • tools-cell2mol

      Public
      A tools-barebone setting of cell2mol fro the materialscoud.
      JavaScript
      •1•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • ShiftML

      Public
      A python package for the prediction of chemical shieldings of organic solids and beyond.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •4•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • Q-stack

      Public
      Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
      Python
      •
      MIT License
      •7•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • sphericart

      Public
      Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
      C++
      •
      MIT License
      •16•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • i-pi

      Public
      i-PI: a universal force engine
      Python
      •141•0•0•0•Updated Dec 4, 2025Dec 4, 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
      •26•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • rholearn

      Public
      Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy
      Python
      •
      MIT License
      •2•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • chemiscope

      Public
      An interactive structure/property explorer for materials and molecules
      TypeScript
      •
      BSD 3-Clause "New" or "Revised" License
      •42•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • featomic

      Public
      Computing representations for atomistic machine learning
      Rust
      •
      BSD 3-Clause "New" or "Revised" License
      •18•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • metatensor

      Public
      Storage format for equivariant atomistic machine learning
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •25•0•0•0•Updated Dec 4, 2025Dec 4, 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

    • cell2mol

      Public
      Python
      •
      GNU General Public License v3.0
      •6•0•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
      electron-densityquantum-machine-learning
      Python
      •
      MIT License
      •2•4•0•0•Updated Apr 3, 2023Apr 3, 2023
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