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    • ai2-kit

      Public
      A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
      Python
      MIT License
      189011Updated Feb 11, 2026Feb 11, 2026
    • ec-MLP

      Public
      DeepMD-kit plugin for ElectroChemical interfaces simulations.
      C++
      GNU Lesser General Public License v3.0
      2201Updated Jan 5, 2026Jan 5, 2026
    • XMU Chenglab Wiki
      HTML
      MIT License
      3910130Updated Jul 7, 2025Jul 7, 2025
    • Documentation of ai2-kit.
      Jupyter Notebook
      0000Updated Apr 28, 2025Apr 28, 2025
    • .github

      Public
      README Profile
      0000Updated Mar 18, 2025Mar 18, 2025
    • Shell
      0200Updated Dec 10, 2024Dec 10, 2024
    • OpenSCOW

      Public
      Super Computing On Web
      TypeScript
      Mulan Permissive Software License, Version 2
      74000Updated Nov 29, 2024Nov 29, 2024
    • A collection of workflows that are built with DFlow.
      Python
      GNU Affero General Public License v3.0
      31100Updated May 13, 2024May 13, 2024
    • Build form in Jupyter with formily
      Jupyter Notebook
      MIT License
      2401Updated Dec 5, 2023Dec 5, 2023
    • ChecMatE

      Public
      Chemical Material Explorer
      Arc
      2000Updated Oct 13, 2023Oct 13, 2023
    • reusing workflows and images for GitHub Actions
      Shell
      4000Updated May 15, 2023May 15, 2023
    • Batch Connect - Example Jupyter Notebook Server
      HTML
      MIT License
      43000Updated May 5, 2023May 5, 2023
    • BETA - Batch Connect - OSC Code Server
      HTML
      GNU General Public License v3.0
      29000Updated Apr 28, 2023Apr 28, 2023
    • nmr

      Public
      Jupyter Notebook
      Other
      0200Updated Mar 8, 2023Mar 8, 2023
    • A deep learning package for many-body potential energy representation and molecular dynamics
      C++
      GNU Lesser General Public License v3.0
      607000Updated Feb 14, 2023Feb 14, 2023
    • A meta package that includes some common computational chemistry packages.
      0000Updated Jan 5, 2023Jan 5, 2023
    • 新生入学培训资料
      Jupyter Notebook
      GNU General Public License v3.0
      131800Updated Oct 2, 2022Oct 2, 2022
    • airflow

      Public
      Apache Airflow - A platform to programmatically author, schedule, and monitor workflows
      Python
      Apache License 2.0
      17k000Updated May 18, 2022May 18, 2022
    • Test

      Public
      Practice git for undergraduates
      1000Updated Dec 22, 2021Dec 22, 2021
    • repository to store the cp2k tutorial file, used for Cheng group only
      Shell
      0000Updated Jul 8, 2021Jul 8, 2021
    • LAMMPS plugin for AiiDA
      Python
      MIT License
      16000Updated Mar 9, 2021Mar 9, 2021
    • aiida plugin of deepmd
      Python
      MIT License
      1000Updated Sep 28, 2020Sep 28, 2020
    • The CP2K plugin for the AiiDA workflow and provenance engine.
      Python
      MIT License
      29000Updated Sep 17, 2020Sep 17, 2020
    • Scripts to automate package builds on RC Platforms
      Shell
      MIT License
      27000Updated Jul 8, 2020Jul 8, 2020
    • dpdata

      Public
      Manipulating DeePMD-kit, VASP, LAMMPS data formats.
      Python
      GNU Lesser General Public License v3.0
      159000Updated Jun 5, 2020Jun 5, 2020
    • 0000Updated Apr 10, 2020Apr 10, 2020
    • oldwiki

      Public archive
      old version of chenglabwiki.github.io
      CSS
      0000Updated Oct 30, 2019Oct 30, 2019
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