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    24 repositories

    • QupKake

      Public
      Machine Learning model for molecular micro-pKa prediction
      Fortran
      •
      BSD 3-Clause "New" or "Revised" License
      •8•30•0•1•Updated Sep 28, 2024Sep 28, 2024

    • hutchisonlab.github.io

      Public
      Hutchison Research Group Website - computational organic materials design
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •2•1•0•0•Updated Jun 1, 2024Jun 1, 2024

    • Meta-analysis-OSCs

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Apr 25, 2024Apr 25, 2024

    • bouquet

      Public
      Bayesian optimization for ground state conformers
      Python
      •
      MIT License
      •3•0•0•0•Updated Jan 18, 2024Jan 18, 2024

    • GA-Best-Practices

      Public
      Jupyter Notebook
      •3•7•0•0•Updated Jul 20, 2023Jul 20, 2023

    • GA-tandem-OSCs

      Public
      3•3•0•0•Updated Feb 24, 2023Feb 24, 2023

    • hutchison-polymer-GA

      Public
      Python
      •1•0•0•0•Updated Dec 1, 2022Dec 1, 2022

    • quantum-torsions

      Public
      Jupyter Notebook
      •
      MIT License
      •0•4•0•0•Updated Oct 28, 2022Oct 28, 2022

    • GST_GA

      Public
      Supporting data and scripts for GA exploration of ground-state triplet oligomers
      Jupyter Notebook
      •1•0•0•0•Updated Jun 29, 2022Jun 29, 2022

    • GST

      Public
      Data, scripts and supporting information on Ground State Triplets paper
      chemistrytriplet
      Jupyter Notebook
      •1•0•0•0•Updated Mar 14, 2022Mar 14, 2022

    • conjugated-polarizability

      Public
      Jupyter Notebook
      •1•1•0•0•Updated Mar 11, 2022Mar 11, 2022

    • GA_unfused_NFAs

      Public
      Genetic algorithm to discover unfused non-fullerene acceptors
      1•1•0•0•Updated Feb 1, 2022Feb 1, 2022

    • oligomer-ga

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Dec 20, 2021Dec 20, 2021

    • OPEP

      Public
      Jupyter Notebook
      •4•3•0•0•Updated Sep 15, 2021Sep 15, 2021

    • molecular-entropies

      Public
      Data and analysis scripts for understanding molecular entropies, including conformer flexibility
      Jupyter Notebook
      •
      MIT License
      •10•11•0•0•Updated Mar 29, 2021Mar 29, 2021

    • g33-piezoelectric-constant

      Public
      MWE of script used to find the g33 piezoelectric constant from force and voltage data.
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 24, 2021Mar 24, 2021

    • ReorganizationEnergy

      Public
      Jupyter Notebook
      •3•6•0•0•Updated Mar 4, 2021Mar 4, 2021

    • RING

      Public
      Jupyter Notebook
      •4•0•0•0•Updated Nov 23, 2020Nov 23, 2020

    • ml-benchmark

      Public
      Data and scripts for chemistry ml benchmark
      Jupyter Notebook
      •1•2•0•0•Updated Nov 5, 2020Nov 5, 2020

    • conformer-benchmark

      Public
      Data and scripts for comprehensive benchmark of conformer relative energies
      HTML
      •
      MIT License
      •4•0•0•0•Updated Jul 9, 2020Jul 9, 2020

    • Conformer-Geometry

      Public
      Bayesian Optimization Algorithm for Molecular Conformers
      chemistrycheminformaticscomputational-chemistrybayesian-optimizationmolecular-modelingconformers
      Jupyter Notebook
      •9•0•0•0•Updated Oct 30, 2019Oct 30, 2019

    • labmanual

      Public
      Group lab manual / expectations for the Hutchison Group at the University of Pittsburgh, Department of Chemistry
      1•0•0•0•Updated Oct 25, 2019Oct 25, 2019

    • Conformer-Geometry-v2

      Public
      Jupyter Notebook
      •4•0•0•0•Updated Sep 11, 2019Sep 11, 2019

    • langmuir

      Public
      Langmuir is a Monte Carlo charge dynamics simulation engine for organic semiconductors, including FETs and solar cells
      C++
      •
      GNU General Public License v2.0
      •8•0•0•0•Updated Apr 29, 2016Apr 29, 2016