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    47 repositories

    • torch-pme

      Public
      Particle-mesh based calculations of long-range interactions in PyTorch
      machine-learningmolecular-dynamicspytorchfast-fourier-transformmaterial-scienceelectrostaticsparticle-mesh-ewald
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•28•11•5•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
      •0•2•0•0•Updated Jan 7, 2025Jan 7, 2025

    • sphericart

      Public
      Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
      spherical-harmonicsgeometric-deep-learningpythonpytorch
      C++
      •
      MIT License
      •13•75•19•6•Updated Jan 7, 2025Jan 7, 2025

    • i-pi

      Public
      i-PI: a universal force engine
      Python
      •115•8•0•0•Updated Dec 27, 2024Dec 27, 2024

    • atomistic-cookbook

      Public
      A cookbook with recipes for atomic-scale modeling of materials and molecules
      machine-learningsimulationmodelingmolecular-dynamicsatomistic-simulations
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•17•1•5•Updated Dec 22, 2024Dec 22, 2024

    • jax-pme

      Public
      Particle-mesh based calculations of long-range interactions in JAX
      Python
      •0•12•0•0•Updated Dec 6, 2024Dec 6, 2024

    • pet

      Public
      Point Edge Transformer
      Python
      •
      MIT License
      •6•0•2•0•Updated Nov 27, 2024Nov 27, 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
      •0•0•1•1•Updated Nov 26, 2024Nov 26, 2024

    • lammps

      Public
      Internal COSMO developments of LAMMPS source
      C++
      •
      GNU General Public License v2.0
      •1.8k•1•0•0•Updated Nov 20, 2024Nov 20, 2024

    • chemiscope

      Public
      An interactive structure/property explorer for materials and molecules
      webmoleculematerials-sciencehacktoberfestvisualization
      TypeScript
      •
      BSD 3-Clause "New" or "Revised" License
      •34•137•37•2•Updated Nov 14, 2024Nov 14, 2024

    • gle4md

      Public
      Utilities to generate input parameters for Generalized Langevin Equation thermostats
      C++
      •9•7•0•0•Updated Oct 26, 2024Oct 26, 2024

    • plumed2

      Public
      C++
      •
      GNU Lesser General Public License v3.0
      •296•1•0•0•Updated Oct 14, 2024Oct 14, 2024

    • cluster-tutorials

      Public
      Shell
      •0•0•0•1•Updated Oct 9, 2024Oct 9, 2024

    • .github

      Public
      COSMO Github Page
      3•1•1•0•Updated Oct 7, 2024Oct 7, 2024

    • sketchmap

      Public
      Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
      C++
      •
      GNU General Public License v3.0
      •10•46•3•1•Updated Sep 30, 2024Sep 30, 2024

    • lab-cosmo.github.io

      Public
      Webpages for the code repositories of the Laboratory of Computational Science and Modelling @ EPFL
      Python
      •1•1•0•0•Updated Sep 29, 2024Sep 29, 2024

    • gromacs

      Public
      C++
      •
      GNU Lesser General Public License v2.1
      •337•0•0•0•Updated Jun 26, 2024Jun 26, 2024

    • mops

      Public
      Mathematical operations with GPU acceleration
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •1•7•9•3•Updated Jun 12, 2024Jun 12, 2024

    • pamm

      Public
      Tools for the Probabilistic Analysis of Molecular Motifs method
      Fortran
      •
      GNU General Public License v3.0
      •6•7•0•0•Updated May 28, 2024May 28, 2024

    • cosmo-tools

      Public
      Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO
      TeX
      •6•4•0•0•Updated May 24, 2024May 24, 2024

    • nice

      Public
      Mathematica
      •
      MIT License
      •3•12•2•1•Updated Apr 15, 2024Apr 15, 2024

    • torch_spex

      Public
      Spherical expansions in PyTorch
      Python
      •2•3•7•3•Updated Mar 28, 2024Mar 28, 2024

    • toolbox

      Public
      Assorted libraries and utilities for atomistic simulation analysis
      C++
      •7•7•0•0•Updated Mar 19, 2024Mar 19, 2024

    • cosmoducation

      Public
      Educational materials for teaching the fundamentals of representations at the atomic-scale.
      0•0•0•1•Updated Feb 27, 2024Feb 27, 2024

    • GCH

      Public archive
      Public repository for the generalized convex hull construction (GCH).
      Python
      •
      GNU General Public License v3.0
      •4•0•0•1•Updated Feb 7, 2024Feb 7, 2024

    • librascal

      Public
      A scalable and versatile library to generate representations for atomic-scale learning
      C++
      •
      GNU Lesser General Public License v2.1
      •17•80•100•16•Updated Jan 11, 2024Jan 11, 2024

    • isv

      Public archive
      An Interactive Sketch-Map Visualizer
      JavaScript
      •
      MIT License
      •1•3•1•0•Updated Nov 13, 2023Nov 13, 2023

    • kernel-tutorials

      Public
      A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
      Jupyter Notebook
      •
      GNU Lesser General Public License v3.0
      •9•20•2•1•Updated Oct 27, 2023Oct 27, 2023

    • equisolve

      Public archive
      A ML toolkit package utilizing the metatensor data format to build models for the prediction of equivariant properties and gradients.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•5•19•6•Updated Oct 27, 2023Oct 27, 2023

    • sparse_accumulation

      Public
      Python
      •1•11•3•1•Updated Oct 10, 2023Oct 10, 2023