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.
  ☆236Updated last week
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆117Updated 8 months ago
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆141Updated 2 years ago
• bytedance / byteqc
  ☆112Updated 6 months ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆68Updated 4 months ago
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆182Updated last week
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆203Updated 2 weeks ago
• jeanwsr / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆100Updated 10 months ago
• phoebe-team / phoebe
  A high-performance framework for solving phonon and electron Boltzmann equations
  ☆112Updated 2 months ago
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆147Updated 9 months ago
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆196Updated last month
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆33Updated 9 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆284Updated last month
• zerothi / sisl
  Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
  ☆218Updated 3 weeks ago
• vasp-dev / py4vasp
  Python interface for VASP
  ☆88Updated 2 weeks ago
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆116Updated last year
• dalcorso / pslibrary
  A library of ultrasoft and PAW pseudopotentials
  ☆92Updated 3 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆95Updated 2 weeks ago
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆144Updated 2 weeks ago
• pipidog / ONCVPSP
  Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
  ☆90Updated 5 years ago
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆99Updated 3 weeks ago
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆103Updated last year
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆377Updated 2 weeks ago
• sunqm / py-qc-book
  ☆44Updated last year
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆240Updated 2 weeks ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated 2 weeks ago
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆171Updated 3 months ago
• mailhexu / TB2J
  a python package for computing magnetic interaction parameters
  ☆90Updated last month
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆179Updated 2 months ago
• yambo-code / yambo
  This is the official GPL repository of the yambo code
  ☆125Updated 2 weeks ago