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    12 repositories

    • 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 Nov 29, 2024Nov 29, 2024

    • rascaline

      Public
      Computing representations for atomistic machine learning
      Rust
      •
      BSD 3-Clause "New" or "Revised" License
      •14•0•0•0•Updated Nov 19, 2024Nov 19, 2024

    • metatensor

      Public
      Storage format for equivariant atomistic machine learning
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •19•0•0•0•Updated Sep 16, 2024Sep 16, 2024

    • Q-stack

      Public
      Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
      Python
      •
      MIT License
      •5•0•0•0•Updated Jul 2, 2024Jul 2, 2024

    • chemiscope

      Public
      An interactive structure/property explorer for materials and molecules
      TypeScript
      •
      BSD 3-Clause "New" or "Revised" License
      •34•0•0•0•Updated Jul 2, 2024Jul 2, 2024

    • cell2mol

      Public
      Python
      •
      GNU General Public License v3.0
      •6•0•0•0•Updated Mar 15, 2024Mar 15, 2024

    • 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
      •19•0•0•0•Updated Mar 15, 2024Mar 15, 2024

    • i-pi

      Public
      i-PI: a universal force engine
      Python
      •117•0•0•0•Updated Mar 15, 2024Mar 15, 2024

    • mops

      Public
      Mathematical operations with GPU acceleration
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Mar 3, 2024Mar 3, 2024

    • sphericart

      Public
      Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
      C++
      •
      Apache License 2.0
      •13•0•0•0•Updated Feb 16, 2024Feb 16, 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