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abacusmodeling

Atomic-orbital Based Ab-initio Computation at UStc (ABACUS)

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  1. abacus-develop abacus-develop Public

    An electronic structure package based on either plane wave basis or numerical atomic orbitals.

    C++ 206 299

  2. LibRI LibRI Public

    C++ 20 9

  3. ABACUS-orbitals ABACUS-orbitals Public

    Python 16 7

  4. LibComm LibComm Public

    C++ 1 6

  5. HamGNN HamGNN Public

    Forked from QuantumLab-ZY/HamGNN

    An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix

    C

  6. dpdata dpdata Public

    Forked from deepmodeling/dpdata

    A Python package for manipulating atomistic data of software in computational science

    Python

Repositories

Showing 10 of 17 repositories
  • abacus-develop Public

    An electronic structure package based on either plane wave basis or numerical atomic orbitals.

    abacusmodeling/abacus-develop's past year of commit activity
    C++ 206 LGPL-3.0 299 6 2 Updated Sep 15, 2026
  • LibRI Public
    abacusmodeling/LibRI's past year of commit activity
    C++ 20 LGPL-3.0 9 0 1 Updated Sep 5, 2026
  • LibComm Public
    abacusmodeling/LibComm's past year of commit activity
    C++ 1 LGPL-3.0 6 0 0 Updated Aug 18, 2026
  • deepmd-kit Public Forked from deepmodeling/deepmd-kit

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

    abacusmodeling/deepmd-kit's past year of commit activity
    Python 0 LGPL-3.0 656 0 0 Updated Mar 7, 2026
  • TB2J Public Forked from mailhexu/TB2J

    a python package for computing magnetic interaction parameters

    abacusmodeling/TB2J's past year of commit activity
    Python 0 BSD-2-Clause 37 0 0 Updated Mar 6, 2026
  • NEP_CPU Public Forked from brucefan1983/NEP_CPU

    CPU version of NEP

    abacusmodeling/NEP_CPU's past year of commit activity
    C++ 0 GPL-3.0 31 0 0 Updated Mar 4, 2026
  • dpdata Public Forked from deepmodeling/dpdata

    A Python package for manipulating atomistic data of software in computational science

    abacusmodeling/dpdata's past year of commit activity
    Python 0 LGPL-3.0 158 0 0 Updated Mar 2, 2026
  • dpgen Public Forked from deepmodeling/dpgen

    The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

    abacusmodeling/dpgen's past year of commit activity
    Python 0 LGPL-3.0 198 0 0 Updated Mar 1, 2026
  • ABACUS-orbitals Public
    abacusmodeling/ABACUS-orbitals's past year of commit activity
    Python 16 7 11 0 Updated Feb 26, 2026
  • dpgen2 Public Forked from deepmodeling/dpgen2

    2nd generation of the Deep Potential GENerator

    abacusmodeling/dpgen2's past year of commit activity
    Python 0 LGPL-3.0 38 0 0 Updated Feb 20, 2026
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