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Achievement: Pair ExtraordinaireAchievement: Arctic Code Vault ContributorAchievement: Pull Sharkx2

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  • mace Public

    Forked from ACEsuit/mace

    MACE implementation in PyTorch

    Python Other Updated Jul 9, 2024

  • sphericart Public

    Forked from lab-cosmo/sphericart

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

    C++ Apache License 2.0 Updated Oct 17, 2023

  • plumed2 Public

    Forked from plumed/plumed2

    Development version of plumed 2

    C++ GNU Lesser General Public License v3.0 Updated Apr 28, 2023

  • ipi_socket Public

    GNU General Public License v3.0 Updated Mar 30, 2023

  • TENSOAP Public

    Forked from dilkins/TENSOAP

    Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)

    C GNU Lesser General Public License v3.0 Updated Mar 23, 2023

  • torch_nl Public

    Jupyter Notebook 15 4 MIT License Updated Mar 14, 2023

  • torchmd-net Public

    Forked from torchmd/torchmd-net

    Neural network potentials based on graph neural networks and equivariant transformers

    Python MIT License Updated Mar 8, 2023

  • i-pi Public

    Forked from i-pi/i-pi

    i-PI: a universal force engine

    Python Updated Feb 10, 2023

  • chemiscope Public

    Forked from lab-cosmo/chemiscope

    An interactive structure/property explorer for materials and molecules

    TypeScript BSD 3-Clause "New" or "Revised" License Updated Nov 15, 2022

  • rascaline Public

    Forked from metatensor/featomic

    Computing representations for atomistic machine learning

    Rust Updated Sep 30, 2022

  • matscipy Public

    Forked from libAtoms/matscipy

    Materials science with Python at the atomic-scale

    Python GNU Lesser General Public License v2.1 Updated Sep 22, 2022

  • mlip_workshop2021 Public

    Jupyter Notebook MIT License Updated Jul 1, 2022

  • nequip Public

    Forked from mir-group/nequip

    NequIP is a code for building E(3)-equivariant interatomic potentials

    Python MIT License Updated May 24, 2022

  • allegro Public

    Forked from mir-group/allegro

    Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

    Python MIT License Updated May 5, 2022

  • rascal_benchmarks Public

    Jupyter Notebook 3 1 Other Updated Oct 26, 2021

  • pytorch_geometric Public

    Forked from pyg-team/pytorch_geometric

    Graph Neural Network Library for PyTorch

    Python MIT License Updated Oct 11, 2021

  • schnetpack Public

    Forked from atomistic-machine-learning/schnetpack

    SchNetPack - Deep Neural Networks for Atomistic Systems

    Python Other Updated Mar 19, 2021

  • blase Public

    Forked from superstar54/blase

    Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.

    Python GNU General Public License v3.0 Updated Feb 25, 2021

  • sphinx_rtd_theme Public

    Forked from readthedocs/sphinx_rtd_theme

    Sphinx theme for readthedocs.org

    Sass MIT License Updated Oct 19, 2020

  • xtb Public

    Forked from grimme-lab/xtb

    Semiempirical Extended Tight-Binding Program Package

    Fortran GNU Lesser General Public License v3.0 Updated Jun 24, 2020

  • blender_notebook Public

    Forked from Octoframes/blender_notebook

    A simple command line tool to wrap blender 2.8+ as a jupyter kernel.

    Python MIT License Updated May 25, 2020

  • bspline-fortran Public

    Forked from jacobwilliams/bspline-fortran

    Multidimensional B-Spline Interpolation of Data on a Regular Grid

    Fortran Other Updated Mar 27, 2020

  • ml_tools Public

    set of tools and utilities for machine learning of materials

    Python 3 1 MIT License Updated Jan 9, 2020

  • generate_structures Public

    Jupyter Notebook 1 MIT License Updated Apr 11, 2018

  • run_qe Public

    set of python routines to launch QE with the spacegroup specifications

    Jupyter Notebook MIT License Updated Apr 11, 2018

  • nmr_app Public

    MIT License Updated Jan 24, 2018

  • NMR_predictor_app Public

    JavaScript MIT License Updated Jan 23, 2018

  • test_pybind11 Public

    Updated Dec 7, 2017