Repositories list

• vcNEB

  Public
  Contains a Variable Cell Nudged Elastic Band Python package.

  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Mar 30, 2026Mar 30, 2026

• odft_tools

  Public
  Orbital-free Density Functional Theory in 1D

  Jupyter Notebook

  •00 forks•44 stars•00 issues•00 pull requests•Updated Feb 6, 2026Feb 6, 2026

• MolGraphNetwork

  Public
  Jupyter Notebook

  •

  GNU General Public License v3.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 2, 2025Sep 2, 2025

• scf_guess_datasets

  Public
  A collection of datasets for comparing scf guess performance

  00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•22 stars•33 issues•00 pull requests•Updated Jun 11, 2025Jun 11, 2025

• scf_guess

  Public
  Python

  •00 forks•11 star•00 issues•00 pull requests•Updated Mar 3, 2025Mar 3, 2025

• mleam

  Public
  Machine learned embedded atom models for metallic nanoparticles

  Jupyter Notebook

  •22 forks•22 stars•00 issues•00 pull requests•Updated Nov 4, 2024Nov 4, 2024

• ridge_integrator

  Public
  Partition sum calculator for molecular pore propagation scenarios

  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 16, 2022Sep 16, 2022

• pyQChem

  Public
  A Python module for scripting with Q-Chem

  computational-chemistryab-initioq-chem+ 1

  computational-chemistryab-initioq-chemmolecular-physics

  Python

  •

  BSD 2-Clause "Simplified" License

  •1212 forks•1414 stars•00 issues•00 pull requests•Updated Aug 16, 2022Aug 16, 2022

• mlpot

  Public
  ML tools for potential energy surface fitting

  Python

  •00 forks•11 star•11 issue•00 pull requests•Updated Dec 23, 2021Dec 23, 2021

• datasets

  Public
  Jupyter Notebook

  •00 forks•22 stars•00 issues•00 pull requests•Updated Jan 12, 2021Jan 12, 2021