Repositories list

• eo-tda

  Public
  Python

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Sep 28, 2024Sep 28, 2024

• Tutorials

  Public
  Introductions to AlphaFold, RoseTTAFold, and OmegaFold covered in the course CHEM5570-100 at the University of Oklahoma

  Jupyter Notebook

  •1•11•0•0•Updated Dec 8, 2023Dec 8, 2023

• mlp_tutorial

  Public
  Jupyter Notebook

  •13•24•0•0•Updated Nov 10, 2023Nov 10, 2023

• physical_unit_conversion

  Public
  Python

  •0•0•0•0•Updated Sep 28, 2023Sep 28, 2023

• qed-tddft

  Public
  Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis

  Python

  •5•14•0•0•Updated Sep 15, 2023Sep 15, 2023

• edc

  Public
  Electron density change visualization

  Python

  •0•0•0•0•Updated May 5, 2022May 5, 2022

• machine_learning_example

  Public
  Python

  •0•0•0•0•Updated Jul 2, 2021Jul 2, 2021

• deepmd-kit

  Public
  A deep learning package for many-body potential energy representation and molecular dynamics

  C++

  •

  GNU Lesser General Public License v3.0

  •520•0•0•0•Updated Feb 3, 2021Feb 3, 2021

• pyscf

  Public
  Python

  •

  Apache License 2.0

  •2•3•0•0•Updated Jan 29, 2021Jan 29, 2021

• JuQC.jl

  Public
  Julia Quantum Chemistry Package

  Julia

  •0•0•0•0•Updated Jan 18, 2021Jan 18, 2021

• pyscf-doc

  Public
  pyscf-doc

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •55•0•0•0•Updated Oct 7, 2020Oct 7, 2020

• research_movies

  Public
  0•0•0•0•Updated Jul 29, 2020Jul 29, 2020

• PySCF_Tutorial

  Public
  Jupyter Notebook

  •20•0•0•0•Updated Apr 16, 2018Apr 16, 2018

• Neural_Network

  Public
  Predicting atomization energies of organic molecules with DNN

  Python

  •0•0•0•0•Updated Aug 8, 2017Aug 8, 2017