Repositories list

• ai2-kit

  Public
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.

  workflowchemistryhpc+ 7slurmvasplammpscp2kmdanalysislaspdeepmd

  Python

  •

  MIT License

  •16•72•1•3•Updated Aug 11, 2025Aug 11, 2025

• chenggroup.github.io

  Public
  XMU Chenglab Wiki

  HTML

  •

  MIT License

  •34•89•3•0•Updated Jul 7, 2025Jul 7, 2025

• ai2-kit-doc

  Public
  Documentation of ai2-kit.

  Jupyter Notebook

  •0•0•0•0•Updated Apr 28, 2025Apr 28, 2025

• .github

  Public
  README Profile

  0•0•0•0•Updated Mar 18, 2025Mar 18, 2025

• ikkem-hpc-manual

  Public
  Shell

  •0•1•0•0•Updated Dec 10, 2024Dec 10, 2024

• OpenSCOW

  Public
  Super Computing On Web

  TypeScript

  •

  Mulan Permissive Software License, Version 2

  •62•0•0•0•Updated Nov 29, 2024Nov 29, 2024

• dflow-galaxy

  Public
  A collection of workflows that are built with DFlow.

  Python

  •

  GNU Affero General Public License v3.0

  •2•11•0•0•Updated May 13, 2024May 13, 2024

• jupyter-formily

  Public
  Build form in Jupyter with formily

  Jupyter Notebook

  •

  MIT License

  •2•4•0•1•Updated Dec 5, 2023Dec 5, 2023

• ChecMatE

  Public
  Chemical Material Explorer

  Arc

  •2•0•0•0•Updated Oct 13, 2023Oct 13, 2023

• libtensorflow_cc

  Public
  reusing workflows and images for GitHub Actions

  Shell

  •4•0•0•0•Updated May 15, 2023May 15, 2023

• bc_example_jupyter

  Public
  Batch Connect - Example Jupyter Notebook Server

  HTML

  •

  MIT License

  •39•0•0•0•Updated May 5, 2023May 5, 2023

• bc_osc_codeserver

  Public
  BETA - Batch Connect - OSC Code Server

  HTML

  •

  GNU General Public License v3.0

  •23•0•0•0•Updated Apr 28, 2023Apr 28, 2023

• nmr

  Public
  Jupyter Notebook

  •

  Other

  •0•1•0•0•Updated Mar 8, 2023Mar 8, 2023

• deepmd-kit

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

  C++

  •

  GNU Lesser General Public License v3.0

  •568•0•0•0•Updated Feb 14, 2023Feb 14, 2023

• cc-companion

  Public
  A meta package that includes some common computational chemistry packages.

  0•0•0•0•Updated Jan 5, 2023Jan 5, 2023

• new-comer-tutorial

  Public
  新生入学培训资料

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •13•19•0•0•Updated Oct 2, 2022Oct 2, 2022

• airflow

  Public
  Apache Airflow - A platform to programmatically author, schedule, and monitor workflows

  Python

  •

  Apache License 2.0

  •15k•0•0•0•Updated May 18, 2022May 18, 2022

• Test

  Public
  Practice git for undergraduates

  1•0•0•0•Updated Dec 22, 2021Dec 22, 2021

• cp2k_tutorial

  Public
  repository to store the cp2k tutorial file, used for Cheng group only

  Shell

  •0•0•0•0•Updated Jul 8, 2021Jul 8, 2021

• aiida-lammps

  Public
  LAMMPS plugin for AiiDA

  Python

  •

  MIT License

  •15•0•0•0•Updated Mar 9, 2021Mar 9, 2021

• aiida-deepmd

  Public
  aiida plugin of deepmd

  Python

  •

  MIT License

  •1•0•0•0•Updated Sep 28, 2020Sep 28, 2020

• aiida-cp2k

  Public
  The CP2K plugin for the AiiDA workflow and provenance engine.

  Python

  •

  MIT License

  •29•0•0•0•Updated Sep 17, 2020Sep 17, 2020

• rcps-buildscripts

  Public
  Scripts to automate package builds on RC Platforms

  Shell

  •

  MIT License

  •26•0•0•0•Updated Jul 8, 2020Jul 8, 2020

• dpdata

  Public
  Manipulating DeePMD-kit, VASP, LAMMPS data formats.

  Python

  •

  GNU Lesser General Public License v3.0

  •149•0•0•0•Updated Jun 5, 2020Jun 5, 2020

• PaperReadingList

  Public
  0•0•0•0•Updated Apr 10, 2020Apr 10, 2020

• oldwiki

  Public archive
  old version of chenglabwiki.github.io

  CSS

  •0•0•0•0•Updated Oct 30, 2019Oct 30, 2019