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    • AiiDA plugin for ABACUS
      Python
      MIT License
      34112Updated Apr 27, 2026Apr 27, 2026
    • ABACUS开源软件的中文用户文档
      HTML
      154400Updated Apr 24, 2026Apr 24, 2026
    • ESAIL

      Public
      Electronic Structure with AI Learning Modeling
      C++
      GNU Lesser General Public License v3.0
      2000Updated Apr 9, 2026Apr 9, 2026
    • Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
      Python
      GNU General Public License v3.0
      1100Updated Apr 7, 2026Apr 7, 2026
    • Manual for ABACUS (Chinese Version)
      GNU General Public License v3.0
      0100Updated Mar 29, 2026Mar 29, 2026
    • Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification
      Python
      MIT License
      19000Updated Feb 23, 2026Feb 23, 2026
    • TEAS

      Public
      Typical Examples of Atomistic Simulations
      Jupyter Notebook
      2000Updated Jan 28, 2026Jan 28, 2026
    • pexsi

      Public
      C++
      Other
      1000Updated Jan 24, 2026Jan 24, 2026
    • An electronic structure package based on either plane wave basis or numerical atomic orbitals.
      C++
      GNU Lesser General Public License v3.0
      271000Updated 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
      39101Updated Jan 13, 2026Jan 13, 2026
    • A repository for the implementation of common workflow interfaces across materials-science codes and plugins
      Python
      MIT License
      38000Updated Dec 18, 2025Dec 18, 2025
    • cereal

      Public
      A C++11 library for serialization
      C++
      BSD 3-Clause "New" or "Revised" License
      839000Updated Nov 20, 2025Nov 20, 2025
    • Distributed memory, MPI based SuperLU
      C
      Other
      80000Updated Oct 23, 2025Oct 23, 2025
    • A Python package for manipulating atomistic data of software in computational science
      Python
      GNU Lesser General Public License v3.0
      159000Updated 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
      98000Updated Jul 5, 2025Jul 5, 2025
    • METIS

      Public
      METIS - Serial Graph Partitioning and Fill-reducing Matrix Ordering
      C
      Other
      206000Updated Jul 4, 2025Jul 4, 2025
    • Pseudopotentials and Numerical Atomic Orbitals used in Our Group
      Roff
      0000Updated Jun 6, 2025Jun 6, 2025
    • Candela

      Public
      Collection of ANalysis DEsigned for Large-scale Atomic simulations
      C++
      GNU Lesser General Public License v3.0
      71301Updated Jan 21, 2025Jan 21, 2025
    • ParMETIS

      Public
      ParMETIS - Parallel Graph Partitioning and Fill-reducing Matrix Ordering
      C
      Other
      64000Updated Dec 8, 2023Dec 8, 2023
    • use deep learning to compute light transmission
      Python
      3060Updated Jul 14, 2023Jul 14, 2023
    • ABACUS开源软件的中文开发者文档
      HTML
      2000Updated Jun 16, 2023Jun 16, 2023
    • 0000Updated Mar 14, 2023Mar 14, 2023
    • Deep Potential (DP) generated by our group
      0000Updated Sep 11, 2022Sep 11, 2022
    • 《神经网络与深度学习》 邱锡鹏著 Neural Network and Deep Learning
      HTML
      3.7k000Updated May 5, 2022May 5, 2022
    • Convert norm-conserving Lanathinde pseudopotentials from GTH to UPF format
      Shell
      3000Updated Mar 25, 2022Mar 25, 2022
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