Repositories list

• MolGraphNetwork

  Public
  Jupyter Notebook

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Sep 2, 2025Sep 2, 2025

• scf_guess_datasets

  Public
  A collection of datasets for comparing scf guess performance

  0•0•0•0•Updated Jul 18, 2025Jul 18, 2025

• scf_guess_tools

  Public
  A collection of tools for working with initial guesses in SCF methods

  Python

  •

  GNU Lesser General Public License v3.0

  •0•3•3•0•Updated Jun 11, 2025Jun 11, 2025

• scf_guess

  Public
  Python

  •0•1•0•0•Updated Mar 3, 2025Mar 3, 2025

• odft_tools

  Public
  Orbital-free Density Functional Theory in 1D

  Jupyter Notebook

  •0•4•0•1•Updated Feb 11, 2025Feb 11, 2025

• mleam

  Public
  Machine learned embedded atom models for metallic nanoparticles

  Jupyter Notebook

  •2•2•0•0•Updated Nov 4, 2024Nov 4, 2024

• ridge_integrator

  Public
  Partition sum calculator for molecular pore propagation scenarios

  Python

  •0•0•0•0•Updated Sep 16, 2022Sep 16, 2022

• pyQChem

  Public
  A Python module for scripting with Q-Chem

  computational-chemistryab-initioq-chem+ 1molecular-physics

  Python

  •

  BSD 2-Clause "Simplified" License

  •12•14•0•0•Updated Aug 16, 2022Aug 16, 2022

• mlpot

  Public
  ML tools for potential energy surface fitting

  Python

  •0•1•1•0•Updated Dec 23, 2021Dec 23, 2021

• datasets

  Public
  Jupyter Notebook

  •0•2•0•0•Updated Jan 12, 2021Jan 12, 2021