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    25 repositories

    • aiida-abacus

      Public
      AiiDA plugin for ABACUS
      Python
      •
      MIT License
      •3•4•11•2•Updated Apr 27, 2026Apr 27, 2026

    • abacus-user-guide

      Public
      ABACUS开源软件的中文用户文档
      HTML
      •15•44•0•0•Updated Apr 24, 2026Apr 24, 2026

    • ESAIL

      Public
      Electronic Structure with AI Learning Modeling
      C++
      •
      GNU Lesser General Public License v3.0
      •2•0•0•0•Updated Apr 9, 2026Apr 9, 2026

    • ABACUS-CSW-NAO

      Public
      Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
      density-functional-theorybasis-sets
      density-functional-theorybasis-sets
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Apr 7, 2026Apr 7, 2026

    • abacus-manual

      Public
      Manual for ABACUS (Chinese Version)
      GNU General Public License v3.0
      •0•1•0•0•Updated Mar 29, 2026Mar 29, 2026

    • acwf-verification-scripts

      Public
      Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification
      Python
      •
      MIT License
      •19•0•0•0•Updated Feb 23, 2026Feb 23, 2026

    • TEAS

      Public
      Typical Examples of Atomistic Simulations
      Jupyter Notebook
      •2•0•0•0•Updated Jan 28, 2026Jan 28, 2026

    • pexsi

      Public
      C++
      •
      Other
      •1•0•0•0•Updated Jan 24, 2026Jan 24, 2026

    • abacus-develop

      Public
      An electronic structure package based on either plane wave basis or numerical atomic orbitals.
      C++
      •
      GNU Lesser General Public License v3.0
      •271•0•0•0•Updated Jan 20, 2026Jan 20, 2026

    • DeePKS-L

      Public
      a package for developing machine learning-based chemically accurate energy and density functional models
      Python
      •
      GNU Lesser General Public License v3.0
      •39•1•0•1•Updated Jan 13, 2026Jan 13, 2026

    • aiida-common-workflows

      Public
      A repository for the implementation of common workflow interfaces across materials-science codes and plugins
      Python
      •
      MIT License
      •38•0•0•0•Updated Dec 18, 2025Dec 18, 2025

    • cereal

      Public
      A C++11 library for serialization
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •839•0•0•0•Updated Nov 20, 2025Nov 20, 2025

    • superlu_dist

      Public
      Distributed memory, MPI based SuperLU
      C
      •
      Other
      •80•0•0•0•Updated Oct 23, 2025Oct 23, 2025

    • dpdata-mcgroup

      Public
      A Python package for manipulating atomistic data of software in computational science
      Python
      •
      GNU Lesser General Public License v3.0
      •159•0•0•0•Updated Jul 7, 2025Jul 7, 2025

    • GKlib

      Public
      A library of various helper routines and frameworks used by many of the lab's software
      C
      •
      Other
      •98•0•0•0•Updated Jul 5, 2025Jul 5, 2025

    • METIS

      Public
      METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering
      C
      •
      Other
      •206•0•0•0•Updated Jul 4, 2025Jul 4, 2025

    • PP_Collection

      Public
      Pseudopotentials and Numerical Atomic Orbitals used in Our Group
      Roff
      •0•0•0•0•Updated Jun 6, 2025Jun 6, 2025

    • Candela

      Public
      Collection of ANalysis DEsigned for Large-scale Atomic simulations
      C++
      •
      GNU Lesser General Public License v3.0
      •7•13•0•1•Updated Jan 21, 2025Jan 21, 2025

    • ParMETIS

      Public
      ParMETIS - Parallel Graph Partitioning and Fill-reducing Matrix Ordering
      C
      •
      Other
      •64•0•0•0•Updated Dec 8, 2023Dec 8, 2023

    • deep-light

      Public
      use deep learning to compute light transmission
      Python
      •3•0•6•0•Updated Jul 14, 2023Jul 14, 2023

    • abacus-developer-doc

      Public
      ABACUS开源软件的中文开发者文档
      HTML
      •2•0•0•0•Updated Jun 16, 2023Jun 16, 2023

    • mcresearch.github.io

      Public
      0•0•0•0•Updated Mar 14, 2023Mar 14, 2023

    • DP_collection

      Public
      Deep Potential (DP) generated by our group
      0•0•0•0•Updated Sep 11, 2022Sep 11, 2022

    • nndl.github.io

      Public
      《神经网络与深度学习》 邱锡鹏著 Neural Network and Deep Learning
      HTML
      •3.7k•0•0•0•Updated May 5, 2022May 5, 2022

    • lanthanides-nc-pseudos

      Public
      Convert norm-conserving Lanathinde pseudopotentials from GTH to UPF format
      Shell
      •3•0•0•0•Updated Mar 25, 2022Mar 25, 2022
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