Alternatives and similar repositories for libxc

Users that are interested in libxc are comparing it to the libraries listed below

• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆117Updated last month
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆77Updated 5 months ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆33Updated 10 months ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆76Updated 8 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated last year
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆55Updated this week
• libmbd / libmbd
  Many-body dispersion library
  ☆59Updated 3 months ago
• SPARC-X / SPARC
  Simulation Package for Ab-initio Real-space Calculations
  ☆94Updated 2 months ago
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆100Updated 3 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated 2 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆41Updated this week
• Quantum-Dynamics-Hub / libra-code
  ☆53Updated this week
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆85Updated last year
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆114Updated this week
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆43Updated 2 weeks ago
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆29Updated 5 years ago
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆66Updated 7 years ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆44Updated 5 months ago
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆55Updated 3 weeks ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆50Updated 3 years ago
• hema-ted / pycdft
  ☆30Updated 5 years ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆47Updated 5 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆57Updated this week
• libAtoms / GAP
  ☆44Updated last week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆47Updated last year
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆105Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆72Updated last week
• dalcorso / thermo_pw
  Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
  ☆59Updated 3 weeks ago