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.
  ☆197Updated this week
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆211Updated last week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆169Updated last week
• phoebe-team / phoebe
  A high-performance framework for solving phonon and electron Boltzmann equations
  ☆103Updated last week
• vasp-dev / py4vasp
  Python interface for VASP
  ☆83Updated this week
• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆107Updated last month
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆62Updated last year
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆106Updated last year
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆133Updated last year
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆100Updated 10 months ago
• deepmodeling / DeepH-pack
  Deep neural networks for density functional theory Hamiltonian.
  ☆12Updated last year
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆184Updated last week
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆75Updated 3 weeks ago
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆136Updated 2 months ago
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆181Updated last week
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆147Updated this week
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆87Updated 9 months ago
• bytedance / byteqc
  ☆80Updated this week
• pipidog / ONCVPSP
  Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
  ☆81Updated 5 years ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆95Updated 2 years ago
• abelcarreras / DynaPhoPy
  Phonon anharmonicity analysis from molecular dynamics
  ☆127Updated 6 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆260Updated last week
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆167Updated last week
• MCresearch / Candela
  Collection of ANalysis DEsigned for Large-scale Atomic simulations
  ☆12Updated 4 months ago
• Xiaoxun-Gong / DeepH-E3
  ☆94Updated 2 years ago
• QuantumLab-ZY / HamGNN
  An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
  ☆101Updated 3 weeks ago
• dalcorso / pslibrary
  A library of ultrasoft and PAW pseudopotentials
  ☆80Updated 2 years ago
• mushroomfire / mdapy
  A simple and fast python library to handle the data generated from molecular dynamics simulations
  ☆77Updated 4 months ago
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆90Updated this week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆150Updated 10 months ago