Alternatives and similar repositories for abacus-develop

Users that are interested in abacus-develop are comparing it to the libraries listed below

• deepmodeling / abacus-develop
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.
  ☆223Updated this week
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆113Updated 6 months ago
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆137Updated 2 years ago
• bytedance / byteqc
  ☆100Updated 4 months ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆67Updated 2 months ago
• phoebe-team / phoebe
  A high-performance framework for solving phonon and electron Boltzmann equations
  ☆108Updated 2 weeks ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆90Updated last month
• jeanwsr / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆99Updated 8 months ago
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆182Updated 2 weeks ago
• dalcorso / pslibrary
  A library of ultrasoft and PAW pseudopotentials
  ☆88Updated 3 years ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆200Updated last month
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆190Updated this week
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆33Updated 7 months ago
• mushroomfire / mdapy
  A simple and fast python library to handle the data generated from molecular dynamics simulations
  ☆84Updated 4 months ago
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆144Updated 7 months ago
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆141Updated this week
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆115Updated last year
• i-pi / i-pi
  i-PI: a universal force engine
  ☆278Updated 3 weeks ago
• zerothi / sisl
  Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
  ☆216Updated this week
• pipidog / ONCVPSP
  Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
  ☆89Updated 5 years ago
• vasp-dev / py4vasp
  Python interface for VASP
  ☆87Updated this week
• NominHanggai / szaboqc
  《现代量子化学》汉化版
  ☆157Updated last month
• Walter-Feng / Hartree-Fock-in-CPP
  Hartree-Fock code written in full C++ standard
  ☆28Updated last year
• Xiaoxun-Gong / DeepH-E3
  ☆108Updated 2 years ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆116Updated 2 months ago
• mailhexu / TB2J
  a python package for computing magnetic interaction parameters
  ☆86Updated this week
• yangjunjie0320 / hf-tutorial
  ☆37Updated 2 years ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆131Updated last week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆163Updated last month
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆134Updated 3 years ago