Repositories list

• mdmc-public

  Public
  Jupyter Notebook

  •

  MIT License

  •1•1•0•0•Updated Feb 25, 2025Feb 25, 2025

• allmetal3d-chimerax-plugin

  Public
  Python

  •

  MIT License

  •0•1•0•0•Updated Feb 7, 2025Feb 7, 2025

• allmetal3d

  Public
  Metal and Water prediction

  bioinformaticsprotein-structureprotein+ 1molecular-docking

  JavaScript

  •

  MIT License

  •0•4•0•0•Updated Feb 5, 2025Feb 5, 2025

• iesm-public

  Public
  Student Version of the Introduction to Electronic Structure course notebooks

  Jupyter Notebook

  •

  Other

  •1•5•1•0•Updated Dec 9, 2024Dec 9, 2024

• metal-site-prediction

  Public
  Jupyter Notebook

  •7•38•1•0•Updated Jan 10, 2024Jan 10, 2024

• packed_dna_8oxog

  Public
  Data for NCP QM/MM MD with 8oxoguanine defects

  Jupyter Notebook

  •0•0•0•0•Updated Oct 30, 2023Oct 30, 2023

• evolve

  Public
  Genetic Algorithm Toolbox for Protein and Enyzme Design

  Python

  •

  GNU General Public License v3.0

  •0•2•0•0•Updated Mar 27, 2023Mar 27, 2023

• perovskites-distortions

  Public
  Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

  pythonsciencematerials-informatics+ 3perovskitespymatgencompuational-chemistry

  Python

  •

  MIT License

  •2•6•0•0•Updated Jun 17, 2022Jun 17, 2022

• lab-olympics

  Public
  Comp Chem Lab Olympics

  0•0•0•0•Updated Nov 18, 2021Nov 18, 2021

• mdmc-2020

  Public
  Repository for the Molecular Dynamics and Monte Carlo Course

  Jupyter Notebook

  •0•2•0•0•Updated May 10, 2021May 10, 2021

• comp_chem_py

  Public
  Python

  •

  MIT License

  •0•0•0•0•Updated Jul 11, 2019Jul 11, 2019

• data_management

  Public
  Python

  •0•0•0•0•Updated Feb 11, 2019Feb 11, 2019