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Modelling of Materials and Molecules with Machine Learning

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  1. rho_learn rho_learn Public archive

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

    Python 4 2

  2. rho-predictor rho-predictor Public

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

    Python 1 2

  3. chemiscope chemiscope Public

    Forked from lab-cosmo/chemiscope

    An interactive structure/property explorer for materials and molecules

    TypeScript

  4. rascaline rascaline Public

    Forked from metatensor/featomic

    Computing representations for atomistic machine learning

    Rust

  5. metatensor metatensor Public

    Forked from metatensor/metatensor

    Storage format for equivariant atomistic machine learning

    Python

  6. Q-stack Q-stack Public

    Forked from lcmd-epfl/Q-stack

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

    Python

Repositories

Showing 10 of 12 repositories
  • rho-predictor Public

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

    m-stack-org/rho-predictor’s past year of commit activity
    Python 1 MIT 2 0 1 Updated Dec 3, 2024
  • rascaline Public Forked from metatensor/featomic

    Computing representations for atomistic machine learning

    m-stack-org/rascaline’s past year of commit activity
    Rust 0 BSD-3-Clause 14 0 0 Updated Nov 19, 2024
  • metatensor Public Forked from metatensor/metatensor

    Storage format for equivariant atomistic machine learning

    m-stack-org/metatensor’s past year of commit activity
    Python 0 BSD-3-Clause 19 0 0 Updated Sep 16, 2024
  • Q-stack Public Forked from lcmd-epfl/Q-stack

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

    m-stack-org/Q-stack’s past year of commit activity
    Python 0 MIT 5 0 0 Updated Jul 2, 2024
  • chemiscope Public Forked from lab-cosmo/chemiscope

    An interactive structure/property explorer for materials and molecules

    m-stack-org/chemiscope’s past year of commit activity
    TypeScript 0 BSD-3-Clause 34 0 0 Updated Jul 2, 2024
  • cell2mol Public Forked from lcmd-epfl/cell2mol
    m-stack-org/cell2mol’s past year of commit activity
    Python 0 GPL-3.0 6 0 0 Updated Mar 15, 2024
  • scikit-matter Public Forked from scikit-learn-contrib/scikit-matter

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

    m-stack-org/scikit-matter’s past year of commit activity
    Python 0 BSD-3-Clause 19 0 0 Updated Mar 15, 2024
  • i-pi Public Forked from i-pi/i-pi

    i-PI: a universal force engine

    m-stack-org/i-pi’s past year of commit activity
    Python 0 117 0 0 Updated Mar 15, 2024
  • mops Public Forked from lab-cosmo/mops

    Mathematical operations with GPU acceleration

    m-stack-org/mops’s past year of commit activity
    C++ 0 BSD-3-Clause 1 0 0 Updated Mar 3, 2024
  • sphericart Public Forked from lab-cosmo/sphericart

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

    m-stack-org/sphericart’s past year of commit activity
    C++ 0 Apache-2.0 13 0 0 Updated Feb 16, 2024
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