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    17 repositories

    • LibComm

      Public
      C++
      •
      GNU Lesser General Public License v3.0
      •6•1•0•0•Updated Aug 18, 2026Aug 18, 2026

    • LibRI

      Public
      C++
      •
      GNU Lesser General Public License v3.0
      •9•20•0•1•Updated Aug 18, 2026Aug 18, 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
      •296•206•6•4•Updated Jun 26, 2026Jun 26, 2026

    • deepmd-kit

      Public
      A deep learning package for many-body potential energy representation and molecular dynamics
      Python
      •
      GNU Lesser General Public License v3.0
      •648•0•0•0•Updated Mar 7, 2026Mar 7, 2026

    • TB2J

      Public
      a python package for computing magnetic interaction parameters
      Python
      •
      BSD 2-Clause "Simplified" License
      •36•0•0•0•Updated Mar 6, 2026Mar 6, 2026

    • NEP_CPU

      Public
      CPU version of NEP
      C++
      •
      GNU General Public License v3.0
      •30•0•0•0•Updated Mar 4, 2026Mar 4, 2026

    • dpdata

      Public
      A Python package for manipulating atomistic data of software in computational science
      Python
      •
      GNU Lesser General Public License v3.0
      •158•0•0•0•Updated Mar 2, 2026Mar 2, 2026

    • dpgen

      Public
      The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
      Python
      •
      GNU Lesser General Public License v3.0
      •198•0•0•0•Updated Mar 1, 2026Mar 1, 2026

    • ABACUS-orbitals

      Public
      Python
      •7•16•11•0•Updated Feb 26, 2026Feb 26, 2026

    • dpgen2

      Public
      2nd generation of the Deep Potential GENerator
      Python
      •
      GNU Lesser General Public License v3.0
      •38•0•0•0•Updated Feb 20, 2026Feb 20, 2026

    • DeePTB

      Public
      DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
      Python
      •
      GNU Lesser General Public License v3.0
      •34•0•0•0•Updated Feb 9, 2026Feb 9, 2026

    • wannier90

      Public
      Official repository of the Wannier90 code
      Fortran
      •
      GNU General Public License v2.0
      •178•0•0•0•Updated Feb 9, 2026Feb 9, 2026

    • HamGNN

      Public
      An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
      C
      •
      GNU General Public License v3.0
      •49•0•0•0•Updated Jan 29, 2026Jan 29, 2026

    • pyatb

      Public
      Ab initio tight binding simuation package
      Python
      •
      GNU General Public License v3.0
      •20•0•0•0•Updated Dec 3, 2025Dec 3, 2025

    • APEX

      Public
      APEX: Alloy Properties EXplorer using simulations
      Python
      •
      GNU Lesser General Public License v3.0
      •36•0•0•0•Updated May 7, 2025May 7, 2025

    • Candela

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

    • DeepH-pack

      Public
      Deep neural networks for density functional theory Hamiltonian.
      Python
      •
      GNU Lesser General Public License v3.0
      •71•0•0•0•Updated Oct 7, 2024Oct 7, 2024
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