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    29 repositories

    • PotentialLearning.jl

      Public
      PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamic workflows.
      machine-learninghpcjuliaautomatic-differentiationtuningfittingbayesian-inferencecomposabilityactive-learningdifferentiable-programming
      Julia
      •
      MIT License
      •10•21•0•1•Updated Oct 21, 2024Oct 21, 2024

    • Cairn.jl

      Public
      Enhanced sampling algorithms for the active learning of machine learning interatomic potentials (ML-IPs), implemented in Julia.
      Julia
      •
      MIT License
      •1•9•0•0•Updated Sep 25, 2024Sep 25, 2024

    • CESMIX

      Public
      MIT License
      •0•0•0•0•Updated Sep 10, 2024Sep 10, 2024

    • LAMMPS.jl

      Public
      Julia
      •
      MIT License
      •11•34•7•5•Updated Sep 5, 2024Sep 5, 2024

    • AtomisticQoIs.jl

      Public
      Methods for computing expectation-valued quantities of interest (QoIs) from molecular dynamics simulation.
      Julia
      •
      MIT License
      •0•0•0•0•Updated Aug 5, 2024Aug 5, 2024

    • lammps

      Public
      Public development project of the LAMMPS MD software package
      C++
      •
      GNU General Public License v2.0
      •1.7k•0•0•1•Updated Jul 25, 2024Jul 25, 2024

    • InteratomicPotentials.jl

      Public
      Contains methods and types for a variety interatomic potentials.
      Julia
      •
      MIT License
      •6•27•7•2•Updated Jun 4, 2024Jun 4, 2024

    • Atomistic.jl

      Public
      Package that provides a integrated Julia workflow for molecular dyanmics simulations.
      Julia
      •
      MIT License
      •4•16•1•1•Updated Mar 22, 2024Mar 22, 2024

    • pod-examples

      Public
      POD fitting and MD examples to supplement the LAMMPS implementation
      Shell
      •0•2•0•0•Updated Nov 6, 2023Nov 6, 2023

    • julia

      Public
      The Julia Programming Language
      Julia
      •
      MIT License
      •5.5k•0•0•3•Updated Oct 30, 2023Oct 30, 2023

    • InteratomicBasisPotentials.jl

      Public
      Extension of InteratomicPotentials.jl that contains machine learning potentials.
      Julia
      •
      MIT License
      •1•4•0•0•Updated Aug 15, 2023Aug 15, 2023

    • POD

      Public
      Julia
      •0•0•1•0•Updated Jul 19, 2023Jul 19, 2023

    • HackathonTemplate

      Public template
      MIT License
      •0•0•0•0•Updated Feb 2, 2023Feb 2, 2023

    • MLP

      Public
      A Julia package for fitting ML potentials
      Julia
      •1•1•0•0•Updated Oct 22, 2022Oct 22, 2022

    • AtomisticComposableWorkflows

      Public
      Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.
      machine-learningdftjuliahigh-performance-computingcomposabilityactive-learningdifferentiable-programminginteratomic-potentialsmolecular-dynamics
      JetBrains MPS
      •0•7•8•0•Updated Aug 29, 2022Aug 29, 2022

    • Halide

      Public
      a language for fast, portable data-parallel computation
      C++
      •
      Other
      •1.1k•1•0•0•Updated May 13, 2022May 13, 2022

    • allegro

      Public
      Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
      Python
      •
      MIT License
      •45•0•0•0•Updated May 3, 2022May 3, 2022

    • aKMC

      Public
      Julia
      •2•0•0•0•Updated Apr 26, 2022Apr 26, 2022

    • MDP

      Public
      C++
      •
      MIT License
      •0•2•2•0•Updated Jan 12, 2022Jan 12, 2022

    • FluxUtils.jl

      Public
      Julia
      •
      MIT License
      •0•1•0•0•Updated Dec 7, 2021Dec 7, 2021

    • ElectronicStructure.jl

      Public
      Julia
      •0•0•0•0•Updated Dec 3, 2021Dec 3, 2021

    • NestedTasks.jl

      Public
      Julia
      •
      MIT License
      •0•0•0•0•Updated Oct 29, 2021Oct 29, 2021

    • TapirBenchmarks2.jl

      Public
      Julia
      •
      MIT License
      •0•0•0•0•Updated Oct 26, 2021Oct 26, 2021

    • TapirSchedulers.jl

      Public
      Julia
      •
      MIT License
      •0•1•0•0•Updated Oct 26, 2021Oct 26, 2021

    • PotentialUQ.jl

      Public
      Perform UQ for learned potentials
      MIT License
      •1•5•0•1•Updated Oct 15, 2021Oct 15, 2021

    • FitSNAP

      Public
      Software for generating SNAP machine-learning interatomic potentials
      Python
      •
      GNU General Public License v2.0
      •55•0•0•0•Updated Sep 29, 2021Sep 29, 2021

    • Open-Catalyst-Dataset

      Public
      Workflow for creating and analyzing the Open Catalyst Dataset
      Python
      •32•0•0•0•Updated Apr 30, 2021Apr 30, 2021

    • TapirBenchmarks.jl

      Public
      Julia
      •
      MIT License
      •0•0•0•0•Updated Feb 26, 2021Feb 26, 2021

    • Exasim

      Public
      Exasim: Generating Discontinuous Galerkin Codes For Extreme Scalable Simulations
      C++
      •
      MIT License
      •19•0•0•0•Updated Nov 30, 2020Nov 30, 2020