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@Liu-group

Liu Group

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  1. liu-group.github.io liu-group.github.io Public

    Forked from barryclark/jekyll-now

    Tutorials about computational chemistry

    SCSS 12 2

  2. AutoSolvate AutoSolvate Public

    Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

    Python 48 12

Repositories

Showing 10 of 17 repositories
  • XACs Public

    Code for "Can Graph Neural Network Learn to Explain Activity Cliffs?"

    Liu-group/XACs’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 2, 2024
  • liu-group.github.io Public Forked from barryclark/jekyll-now

    Tutorials about computational chemistry

    Liu-group/liu-group.github.io’s past year of commit activity
    SCSS 12 MIT 35,544 0 0 Updated Sep 22, 2024
  • AutoSolvate Public

    Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

    Liu-group/AutoSolvate’s past year of commit activity
    Python 48 BSD-3-Clause 12 12 (2 issues need help) 1 Updated Sep 19, 2024
  • pymsmt_autosolvate Public
    Liu-group/pymsmt_autosolvate’s past year of commit activity
    Python 0 0 0 0 Updated Aug 15, 2024
  • pyvdwsurface_moreelements Public
    Liu-group/pyvdwsurface_moreelements’s past year of commit activity
    C++ 0 LGPL-2.1 0 0 0 Updated Aug 14, 2024
  • AutoSolvateNanoHub Public

    This repository is an instance of the template repository for deploying AutoSolvate on Nanohub.

    Liu-group/AutoSolvateNanoHub’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Aug 14, 2024
  • Workflow-for-Umbrella-Sampling Public
    Liu-group/Workflow-for-Umbrella-Sampling’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Jul 17, 2024
  • Ab-Initio-Interaction-Map Public
    Liu-group/Ab-Initio-Interaction-Map’s past year of commit activity
    Python 1 MIT 1 0 0 Updated Jul 12, 2024
  • ARPES Public

    Code for "Explainable Machine Learning Identification of Superconductivity from Single-Particle Spectral Functions"

    Liu-group/ARPES’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jun 14, 2024
  • SI_for_ANI1ccx_vs_GAFF Public

    including prodcution runs by GAFF, ANI1ccx, AIMD, initial xyz files and QM opitimized structures

    Liu-group/SI_for_ANI1ccx_vs_GAFF’s past year of commit activity
    0 0 0 0 Updated Oct 28, 2023
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