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    • auto_cat

      Public
      Tools for automated structure generation of catalyst systems
      Python
      MIT License
      0792Updated Mar 19, 2024Mar 19, 2024
    • Python
      MIT License
      0000Updated Mar 8, 2024Mar 8, 2024
    • Julia
      MIT License
      01800Updated Sep 27, 2023Sep 27, 2023
    • a template for research group sites
      HTML
      Other
      449000Updated Aug 18, 2023Aug 18, 2023
    • Data and scripts in support of the publication "By how much can closed-loop frameworks accelerate computational materials discovery?"
      Python
      MIT License
      1001Updated Jul 25, 2023Jul 25, 2023
    • Python library to generate input files for DFT codes.
      Python
      Apache License 2.0
      2001Updated Jul 25, 2023Jul 25, 2023
    • Jupyter Notebook
      MIT License
      0000Updated Feb 19, 2023Feb 19, 2023
    • Uncertainty quantification for Deep Learning models in Julia.
      Julia
      MIT License
      0814Updated Apr 9, 2022Apr 9, 2022
    • Julia Project website
      Julia
      Other
      479000Updated Feb 18, 2022Feb 18, 2022
    • pif-dft

      Public
      Tools for converting from DFT codes into PIF objects
      Python
      Apache License 2.0
      10000Updated Nov 20, 2021Nov 20, 2021
    • MHC_DOS

      Public
      Generalized MHC kinetics for electrochemical interfaces.
      Jupyter Notebook
      MIT License
      2300Updated Jul 20, 2021Jul 20, 2021
    • HTML
      0000Updated Apr 16, 2021Apr 16, 2021
    • Comparing Flux 11 vs. 12 on example 1 from AtomicGraphNets
      Julia
      0000Updated Mar 18, 2021Mar 18, 2021
    • dftparse

      Public
      Simple parsers for DFT codes
      Python
      Apache License 2.0
      3210Updated Feb 3, 2021Feb 3, 2021
    • The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
      Julia
      MIT License
      37000Updated Sep 17, 2020Sep 17, 2020
    • Geometric Deep Learning for Flux
      Julia
      MIT License
      29200Updated Apr 23, 2020Apr 23, 2020
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