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@aced-differentiate Accelerated Computational Electrochemical-systems Discovery

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    16 repositories

    • auto_cat

      Public
      Tools for automated structure generation of catalyst systems
      Python
      •
      MIT License
      •0•4•9•2•Updated Mar 19, 2024Mar 19, 2024

    • auto-electrocatalyst-discovery

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Mar 8, 2024Mar 8, 2024

    • EquivariantOperators.jl

      Public
      Julia
      •
      MIT License
      •0•19•0•0•Updated Sep 27, 2023Sep 27, 2023

    • project-website

      Public
      a template for research group sites
      HTML
      •
      Other
      •405•0•0•0•Updated Aug 18, 2023Aug 18, 2023

    • closed-loop-acceleration-benchmarks

      Public
      Data and scripts in support of the publication "By how much can closed-loop frameworks accelerate computational materials discovery?"
      Python
      •
      MIT License
      •1•0•0•1•Updated Jul 25, 2023Jul 25, 2023

    • dft-input-gen

      Public
      Python library to generate input files for DFT codes.
      Python
      •
      Apache License 2.0
      •2•0•0•1•Updated Jul 25, 2023Jul 25, 2023

    • battery-parameter-pipeline

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 19, 2023Feb 19, 2023

    • DeepUncertainty.jl

      Public
      Uncertainty quantification for Deep Learning models in Julia.
      Julia
      •
      MIT License
      •0•8•1•4•Updated Apr 9, 2022Apr 9, 2022

    • www.julialang.org

      Public
      Julia Project website
      Julia
      •
      Other
      •444•0•0•0•Updated Feb 18, 2022Feb 18, 2022

    • pif-dft

      Public
      Tools for converting from DFT codes into PIF objects
      Python
      •
      Apache License 2.0
      •10•0•0•0•Updated Nov 20, 2021Nov 20, 2021

    • MHC_DOS

      Public
      Generalized MHC kinetics for electrochemical interfaces.
      Jupyter Notebook
      •
      MIT License
      •3•3•0•0•Updated Jul 20, 2021Jul 20, 2021

    • aced-differentiate.github.io

      Public
      HTML
      •0•0•0•0•Updated Apr 16, 2021Apr 16, 2021

    • flux12_tests

      Public
      Comparing Flux 11 vs. 12 on example 1 from AtomicGraphNets
      Julia
      •0•0•0•0•Updated Mar 18, 2021Mar 18, 2021

    • dftparse

      Public
      Simple parsers for DFT codes
      Python
      •
      Apache License 2.0
      •3•2•1•0•Updated Feb 3, 2021Feb 3, 2021

    • ReactionMechanismSimulator.jl

      Public
      The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
      Julia
      •
      MIT License
      •33•0•0•0•Updated Sep 17, 2020Sep 17, 2020

    • GeometricFlux.jl

      Public
      Geometric Deep Learning for Flux
      Julia
      •
      MIT License
      •30•2•0•0•Updated Apr 23, 2020Apr 23, 2020