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    17 repositories

    • Young_instructions

      Public
      This module has been designed to offer a simple introduction and repository of simple files for submitting jobs using Young.
      Makefile
      •2•3•0•0•Updated Feb 11, 2025Feb 11, 2025

    • Sapphire

      Public
      Post - Processing Software
      Python
      •
      GNU General Public License v3.0
      •0•0•0•1•Updated Jan 23, 2023Jan 23, 2023

    • cp2k_stm

      Public
      STM repository
      Python
      •0•0•0•0•Updated Sep 16, 2022Sep 16, 2022

    • md_tra

      Public
      Md trajectory
      0•0•0•0•Updated Jul 27, 2022Jul 27, 2022

    • fullerene_breathing

      Public
      0•0•0•0•Updated Jan 20, 2022Jan 20, 2022

    • LoDiS

      Public
      A FORTRAN90 Classical Molecular Dynamics package for simulating nanocluster evolution
      Fortran
      •
      Apache License 2.0
      •0•4•0•0•Updated Feb 24, 2021Feb 24, 2021

    • AIGen-

      Public
      Automatic INput GEnerator
      Python
      •0•1•0•0•Updated Nov 20, 2020Nov 20, 2020

    • pyscf2gfn

      Public
      Parser code written in Python for using GFn-XTB as a relaxation engine for providing relaxed structures to PySCF directly within the same script
      Python
      •
      GNU General Public License v3.0
      •1•4•0•0•Updated Oct 11, 2020Oct 11, 2020

    • python_tools

      Public
      Different set of tools created for enhancing capabilitiies of numerical calculations such as compiled versions of blas functions using cython
      GNU General Public License v3.0
      •0•0•0•0•Updated Oct 1, 2020Oct 1, 2020

    • mff

      Public
      A Python package for building nonparametric force fields from machine learning
      Jupyter Notebook
      •
      Apache License 2.0
      •2•16•0•0•Updated Feb 12, 2020Feb 12, 2020

    • KMC_ORR

      Public
      A kMC program to calculate the TOF of PtNi nanoparticles supported on MgO.
      Python
      •1•0•0•0•Updated Nov 27, 2019Nov 27, 2019

    • cu586

      Public
      0•0•0•0•Updated Nov 5, 2019Nov 5, 2019

    • imeall

      Public
      Grain Boundary Database
      Python
      •5•0•0•0•Updated Nov 5, 2019Nov 5, 2019

    • mff-tutorial-ZrO2

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jan 14, 2019Jan 14, 2019

    • shmo-app-novnc

      Public
      HTML
      •0•0•0•0•Updated Oct 1, 2018Oct 1, 2018

    • shmo-app

      Public
      HTML
      •0•0•0•0•Updated Sep 30, 2018Sep 30, 2018

    • quip-tutorial-2018-notebooks

      Public
      Jupyter Notebook
      •1•2•0•0•Updated Sep 27, 2018Sep 27, 2018